ALBERT

Description:    The draining crucible (DC) technique was used for measurements on AZ91D under Ar and SF 6 . The DC technique is a new method developed to simultaneously measure the physical properties of fluids, the density, surface tension, and viscosity. Based on the relationship between the height of a metal in a crucible and the outgoing flow rate, a multi-variable regression is used to calculate the values of these fluid properties. Experiments performed with AZ91D at temperatures from 923 K to 1173 K indicate that under argon, the surface tension (N · m −1 ) and density (kg · m −3 ) are [0.63 − 2.13 × 10 −4 ( T − T L )] and [1656 − 0.158 ( T − T L )], respectively. The viscosity (Pa · s) has been determined to be [1.455 × 10 −3 − 1.209 × 10 −5 ( T − T L )] over the temperature range from 921 K to 967 K superheat. Above 967 K, the viscosity of the alloy under argon seems to be constant at (2.66 × 10 −4 ± 8.67 × 10 −5 ) Pa · s. SF 6 reduces the surface tension of AZ91D. Content Type Journal Article Pages 1-11 DOI 10.1007/s10765-012-1170-8 Authors Steven J. Roach, Vale INCO Ltd., Ontario Division, CCNR Technical Services, Copper Cliff, ON P0M 1N0, Canada Hani Henein, Advanced Materials and Processing Laboratory, Department of Chemical and Materials Engineering, University of Alberta, Edmonton, AB T6G 2G6, Canada Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Equal channel angular pressing (ECAP) has the advantage of enabling an ultrafine grain size. Aluminum 1060 is used as a power plant material because of its favorable electrical properties. However, the weak strength of aluminum limits its application. In this study, the thermal conductivity and electrical conductivity of Al 1060 made by ECAP was investigated. ECAP was conducted through the die having a channel angle of 90° and a corner angle of 20° at a temperature of 473 K with a strain rate of 2 mm · s −1 . The specimen was then processed with 1 to 8 passes by the route Bc method with 90° rotation. In the case of eight passes, the grain size was reduced to as small as 300 nm. As a result of the ECAP, the tensile strength was raised from 75 MPa to 134 MPa, while the electrical conductivity did not show a significant difference after eight passes. The thermal conductivity gradually decreased with ECAP passes, because of the decreased grain size by ECAP. Content Type Journal Article Pages 1-12 DOI 10.1007/s10765-012-1176-2 Authors Sanghyun Lee, Division of Physical Metrology, Korea Research Institute of Standards and Science, 267 Gajeong-ro, Yuseong-gu, Daejeon, 305-340 Republic of Korea Suyong Kwon, Division of Physical Metrology, Korea Research Institute of Standards and Science, 267 Gajeong-ro, Yuseong-gu, Daejeon, 305-340 Republic of Korea Jong-Cheon Lee, R&D team, Khancera Co., Daejeon, 306-230 Republic of Korea Seoung-Won Lee, Department of Nanomaterial Engineering, Chungnam National University, Daejeon, 305-764 Republic of Korea Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    PVT properties were measured for hydrogen by the Burnett method in the temperature range from 353 K to 473 K and at pressures up to 100 MPa. In the present Burnett method, the pressure measurement was simplified by using an absolute pressure transducer instead of a differential pressure transducer, which is traditionally used. The experimental procedures become easier, but the absolute pressure transducer is set outside the constant temperature bath because of the difficulty of its use in the bath, and the data acquisition procedure is revised by taking into account the effects of the dead space in the absolute pressure transducer. The measurement uncertainties in temperature, pressure, and density are 20 mK, 28 kPa, and 0.07 % to 0.24 % ( k = 2), respectively. Based on the present data and other experimental data at low temperatures, a virial equation of state (EOS) from 220 K to 473 K and up to 100 MPa was developed for hydrogen with uncertainties in density of 0.15 % ( k = 2) at P ≤ 15 MPa, 0.20 % at 15 MPa 〈 P ≤ 40 MPa, and 0.24 % at P 〉 40 MPa, and this EOS shows physically reasonable behavior of the second and third virial coefficients. Isochoric heat capacities were also calculated from the virial EOS and were compared with the latest EOS of hydrogen. The calculated isochoric heat capacities agree well with the latest EOS within 0.5 % above 300 K and up to 100 MPa, while at lower temperatures, as the pressure increases, the deviations become larger (up to 1.5 %). Content Type Journal Article Pages 1-15 DOI 10.1007/s10765-012-1168-2 Authors N. Sakoda, International Research Center for Hydrogen Energy, Kyushu University, Fukuoka, Japan K. Shindo, Department of Mechanical Engineering, Kyushu University, Fukuoka, Japan K. Motomura, Department of Mechanical Engineering, Kyushu University, Fukuoka, Japan K. Shinzato, Research Center for Hydrogen Industrial Use and Storage (HYDROGENIUS), National Institute of Advanced Industrial Science and Technology (AIST), Fukuoka, Japan M. Kohno, Department of Mechanical Engineering, Kyushu University, Fukuoka, Japan Y. Takata, Department of Mechanical Engineering, Kyushu University, Fukuoka, Japan M. Fujii, Research Center for Hydrogen Industrial Use and Storage (HYDROGENIUS), National Institute of Advanced Industrial Science and Technology (AIST), Fukuoka, Japan Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Thermal diffusivities of pure and doped yttrium aluminum garnet single crystals were measured as a function of temperature. Samples doped with rare earth ions (3 at% and 25 at% of Yb 3+ , and 0.8 at% and 2.1 at% of V 3+ ) were investigated in the temperature range from 34 °C to 300 °C. Determination of the thermal diffusivity was based on an analysis of propagation of a thermal wave in the sample. The frequency of the thermal wave was 100 mHz. A temperature disturbance connected with the thermal wave propagating in the sample was detected using the mirage effect. The results showed that the thermal diffusivity of all investigated samples decreases with an increase of sample temperature. A drop in the thermal diffusivity is more pronounced for pure and low-doped crystals. Content Type Journal Article Pages 1-9 DOI 10.1007/s10765-012-1177-1 Authors D. Trefon-Radziejewska, Institute of Physics, Silesian University of Technology, Krzywoustego 2, 44-100 Gliwice, Poland J. Bodzenta, Institute of Physics, Silesian University of Technology, Krzywoustego 2, 44-100 Gliwice, Poland A. Kaźmierczak-Bałata, Institute of Physics, Silesian University of Technology, Krzywoustego 2, 44-100 Gliwice, Poland T. Łukasiewicz, Institute of Electronic Materials Technology, Wólczyńska, 133, 01-919 Warsaw, Poland Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Transport properties of ammonia and of the binary mixture ammonia + methanol are predicted for a broad range of liquid states by molecular dynamics (MD) simulation on the basis of rigid, non-polarizable molecular models of the united-atom type. These models were parameterized in preceding work using only experimental vapor-liquid equilibrium data. The self- and the Maxwell-Stefan (MS) diffusion coefficients as well as the shear viscosity are obtained by equilibrium MD and the Green-Kubo formalism. Non-equilibrium MD is used for the thermal conductivity. The transport properties of liquid ammonia are predicted for temperatures between 223 K and 473 K up to pressures of 200 MPa and are compared to experimental data and correlations thereof. Generally, good agreement is achieved. The predicted self-diffusion coefficient as well as the shear viscosity deviates on average by less than 15 % from the experiment and the thermal conductivity by less than 6 %. Furthermore, the self- and the MS transport diffusion coefficients as well as the shear viscosity of the liquid mixture ammonia + methanol are studied at different compositions and compared to the available experimental data. Content Type Journal Article Pages 1-20 DOI 10.1007/s10765-012-1166-4 Authors Gabriela Guevara-Carrion, Laboratory for Engineering Thermodynamics, University of Kaiserslautern, Erwin-Schrödinger-Straße 44, 67663 Kaiserslautern, Germany Jadran Vrabec, Thermodynamics and Energy Technology, University of Paderborn, Warburger Straße 100, 33098 Paderborn, Germany Hans Hasse, Laboratory for Engineering Thermodynamics, University of Kaiserslautern, Erwin-Schrödinger-Straße 44, 67663 Kaiserslautern, Germany Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    In this article, an estimation is made to investigate the transient phenomena in the magneto-thermoelastic model in the context of the Lord and Shulman theory in a perfectly conducting medium. A finite element method is proposed to analyze the problem and obtain numerical solutions for the displacement, temperature, and radial and hoop stresses. The boundary conditions for the mechanical and Maxwell’s stresses at the internal and outer surfaces are considered. An application of a hollow cylinder is investigated where the inner surface is traction free and subjected to thermal shock, while the outer surface is traction free and thermally isolated. The displacement, incremental temperature, and the stress components are obtained and then presented graphically. Finally, the effects of the presence and absence of reinforcement on the temperature, stress, and displacement are studied. Content Type Journal Article Pages 1-13 DOI 10.1007/s10765-012-1178-0 Authors Ibrahim A. Abbas, Department of Mathematics, Faculty of Science and Arts—Khulais, King AbdulAziz University, Jeddah, Saudi Arabia Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    A project to enhance the quality of climate data has been running at the Italian Institute of Metrology (INRiM) since 2007. The focus of the project has been the installation and development of a weather station to monitor temperature, air humidity, and pressure; the collection and storage of the measurements; and the provision online to allow open-access. The project aims to improve the traceability of measurement through development of calibration and measurement protocols able to be applied to the wide variety and geographical spread of weather stations. The data collected have a short traceability to the national standards and a well-known uncertainty budget. In this work the project progress in terms of data collection and calibration of the weather station is reported. The instant measured values of the weather parameters have been published online, as is a complete database of the recordings, stored in daily, monthly, and annually collected data archives. This is the first example at the Italian national level of an archive of reliable climate data open to public access. A traceability study was carried out through calibration of the weather station instruments both in situ (over the course of one seven-hour period) and in the laboratory (under the full range of expected temperature, humidity, and pressure conditions). Significant differences in the results of the two calibrations are noted and implications for the provision of traceability discussed. Content Type Journal Article Pages 1-9 DOI 10.1007/s10765-012-1175-3 Authors G. Lopardo, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy D. Marengo, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy A. Meda, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy A. Merlone, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy F. Moro, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy F. R. Pennecchi, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy M. Sardi, Istituto Nazionale di Ricerca Metrologica (INRiM), Strada delle Cacce 73, 10135 Turin, Italy Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    A measurement system has been designed and built for the specific application of measuring the effective thermal conductivity of a composite, nuclear-fuel compact (small cylinder) over a temperature range of 100 °C to 800 °C. Because of the composite nature of the sample as well as the need to measure samples pre- and post-irradiation, measurement must be performed on the whole compact non-destructively. No existing measurement system is capable of obtaining its thermal conductivity in a non-destructive manner. The designed apparatus is an adaptation of the guarded-comparative-longitudinal heat flow technique. The system uniquely demonstrates the use of a radiative heat sink to provide cooling which greatly simplifies the design and setup of such high-temperature systems. The design was aimed to measure thermal-conductivity values covering the expected range of effective thermal conductivity of the composite nuclear fuel from 10 W . m −1 . K −1 to 70 W . m −1 . K −1 . Several materials having thermal conductivities covering this expected range have been measured for system validation, and results are presented. A comparison of the results has been made to data from existing literature. Additionally, an uncertainty analysis is presented finding an overall uncertainty in sample thermal conductivity to be 6 %, matching well with the results of the validation samples. Content Type Journal Article Pages 1-19 DOI 10.1007/s10765-012-1161-9 Authors C. Jensen, Department of Mechanical & Aerospace Engineering, Utah State University, Logan, UT 84322, USA C. Xing, Department of Mechanical & Aerospace Engineering, Utah State University, Logan, UT 84322, USA C. Folsom, Department of Mechanical & Aerospace Engineering, Utah State University, Logan, UT 84322, USA H. Ban, Department of Mechanical & Aerospace Engineering, Utah State University, Logan, UT 84322, USA J. Phillips, Idaho National Laboratory, Idaho Falls, ID 83415, USA Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The gas solubility of nitrous oxide (N 2 O) in room-temperature ionic liquids, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-butyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium dicyanamide, 1-butyl-3-methylimidazolium acetate, 1-butyl-3-methylimidazolium thiocyanate, and ethylammonium nitrate has been measured at isothermal conditions from about (283 to 348)K using a gravimetric microbalance. The observed pressure–temperature composition ( PTx ) data have been analyzed by use of a generic Redlich-Kwong equation-of-state (EOS) model, which has been successfully applied in our previous works. The interaction parameters have been determined using our measured vapor–liquid equilibrium data. Vapor–liquid–liquid equilibrium measurements have been made and validate EOS model predictions which suggest that these systems demonstrate Type III and Type V phase behavior, according to the classification of van Konynenburg and Scott. The global phase behavior of N 2 O has also been compared with both the measured data from this study and literature data for carbon dioxide (CO 2 ) in each ionic liquid and Henry’s law constants are compared at room temperature (298.15 K). Content Type Journal Article Pages 1-25 DOI 10.1007/s10765-011-1150-4 Authors Mark B. Shiflett, DuPont Central Research and Development, Experimental Station, Wilmington, DE 19880, USA Anne Marie S. Niehaus, DuPont Central Research and Development, Experimental Station, Wilmington, DE 19880, USA Beth A. Elliott, DuPont Central Research and Development, Experimental Station, Wilmington, DE 19880, USA A. Yokozeki, 32 Kingsford Lane, Spencerport, NY 14559, USA Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The sublimation of glycyl-L-α-alanine (Gly-Ala), L-α-alanyl-L-α-alanine (Ala-Ala), and DL-α-alanyl-DL-α-valine (Ala-Val) aliphatic dipeptides is studied by electron ionization mass spectrometry in combination with Knudsen effusion. The temperature range in which substances sublime as monomer molecular forms is determined. Enthalpies of sublimation Δ s H °( T ) are determined for Gly-Ala, Ala-Ala, and Ala-Val. It is shown that the enthalpy of sublimation of dipeptides increases with an increase in the side hydrocarbon radical. The unknown Δ s H °(298) values for 17 amino acids and nine dipeptides are estimated using the proposed “structure-property” correlation model, in which the geometry and electron characteristics of molecules are used as structural descriptors. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 457-462 DOI 10.1134/S0036024412030065 Authors V. G. Badelin, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia E. Yu. Tyunina, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia A. V. Krasnov, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia V. V. Tyunina, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia N. I. Giricheva, Ivanovo State University, Ivanovo, 153025 Russia A. V. Girichev, Ivanovo State University of Chemical Technology, Ivanovo, 153000 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Description:    The acid-base properties of metal acetylacetonates and chromatographic sorbents on the basis of Chromaton N with deposited combined stationary phases from polyethylene glycol (PEG 20M) and nickel(II) and iron(III) acetylacetonates have been investigated by means of pH measurement and Hammett indicator adsorption. The change of the acid-base state of the surface of Chromaton N depending on the nature of a metal of the modifying additive, the complex structure, and the deposition method has been demonstrated. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 463-467 DOI 10.1134/S0036024412030272 Authors Yu. G. Slizhov, Tomsk State University, Tomsk, 634050 Russia T. N. Matveev, Tomsk State University, Tomsk, 634050 Russia T. S. Minakova, Tomsk State University, Tomsk, 634050 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Description:    The properties of the porous polymer Dowex L-285, modified by 5-hydroxy-6-methyluracil, are investigated by means of gas chromatography. It is found that the modification leads to a considerable increase in the sorption activity of the porous polymer with respect to both polar and nonpolar molecules. It is shown that each type of cavities in the supramolecular structure of 5-hydroxy-6-methyluracil contributes to the adsorption and thermodynamic properties of the modified adsorbent. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 475-478 DOI 10.1134/S0036024412030132 Authors V. Yu. Gus’kov, Bashkir State University, Ufa, 450074 Russia S. P. Ivanov, Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa, 450054 Russia R. A. Khabibullina, Bashkir State University, Ufa, 450074 Russia R. R. Garafutdinov, Institute of Biochemistry and Genetics, Ufa Scientific Center, Russian Academy of Sciences, Ufa, 450054 Russia F. Kh. Kudasheva, Bashkir State University, Ufa, 450074 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 3

Description:    Analytical and numerical solutions of the 2D transient dual-phase-lag (DPL) heat conduction equation are presented in this article. The geometry is that of a simplified metal oxide semiconductor field effect transistor with a heater placed on it. A temperature jump boundary condition is used on all boundaries in order to consider boundary phonon scattering at the micro- and nanoscale. A combination of a Laplace transformation technique and separation of variables is used to solve governing equations analytically, and a three-level finite difference scheme is employed to generate numerical results. The results are illustrated for three Knudsen numbers of 0.1, 1, and 10 at different instants of time. It is seen that the wave characteristic of the DPL model is strengthened by increasing the Knudsen number. It is found that the combination of the DPL model with the proposed mixed-type temperature boundary condition has the potential to accurately predict a 2D temperature distribution not only within the transistor itself but also in the near-boundary region. Content Type Journal Article Pages 1-15 DOI 10.1007/s10765-012-1164-6 Authors J. Ghazanfarian, Mechanical Engineering Department, Faculty of Engineering, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran A. Abbassi, Mechanical Engineering Department, Amirkabir University of Technology, P.O. Box 15875-4413, Tehran, Iran Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Breast cancer is the most common cause of death in women and the second leading cause of cancer deaths worldwide. Primary prevention in the early stages of the disease becomes complex as the causes remain almost unknown. However, some typical signatures of this disease, such as masses and microcalcifications appearing on mammograms, can be used to improve early diagnostic techniques, which is critical for women’s quality of life. X-ray mammography is the main test used for screening and early diagnosis, and its analysis and processing are the keys to improving breast cancer prognosis. As masses and benign glandular tissue typically appear with low contrast and often very blurred, several computer-aided diagnosis schemes have been developed to support radiologists and internists in their diagnosis. In this article, an approach is proposed to effectively analyze digital mammograms based on texture segmentation for the detection of early stage tumors. The proposed algorithm was tested over several images taken from the digital database for screening mammography for cancer research and diagnosis, and it was found to be absolutely suitable to distinguish masses and microcalcifications from the background tissue using morphological operators and then extract them through machine learning techniques and a clustering algorithm for intensity-based segmentation. Content Type Journal Article Pages 1-13 DOI 10.1007/s10765-012-1328-4 Authors R. Guzmán-Cabrera, División de Ingenierías del campus Irapuato-Salamanca, Universidad de Guanajuato, Carretera Salamanca-Valle de Santiago Km 3.5+1.8 Km Comunidad de Palo Blanco, 36885 Salamanca, GTO, Mexico J. R. Guzmán-Sepúlveda, Unidad Académica Multidisciplinaria Reynosa-Rodhe, Universidad Autónoma de Tamaulipas, Carretera Reynosa-San Fernando cruce con canal Rodhe, Colonia Arco iris, 88779 Reynosa, TAMPS, Mexico M. Torres-Cisneros, División de Ingenierías del campus Irapuato-Salamanca, Universidad de Guanajuato, Carretera Salamanca-Valle de Santiago Km 3.5+1.8 Km Comunidad de Palo Blanco, 36885 Salamanca, GTO, Mexico D. A. May-Arrioja, Unidad Académica Multidisciplinaria Reynosa-Rodhe, Universidad Autónoma de Tamaulipas, Carretera Reynosa-San Fernando cruce con canal Rodhe, Colonia Arco iris, 88779 Reynosa, TAMPS, Mexico J. Ruiz-Pinales, División de Ingenierías del campus Irapuato-Salamanca, Universidad de Guanajuato, Carretera Salamanca-Valle de Santiago Km 3.5+1.8 Km Comunidad de Palo Blanco, 36885 Salamanca, GTO, Mexico O. G. Ibarra-Manzano, División de Ingenierías del campus Irapuato-Salamanca, Universidad de Guanajuato, Carretera Salamanca-Valle de Santiago Km 3.5+1.8 Km Comunidad de Palo Blanco, 36885 Salamanca, GTO, Mexico G. Aviña-Cervantes, División de Ingenierías del campus Irapuato-Salamanca, Universidad de Guanajuato, Carretera Salamanca-Valle de Santiago Km 3.5+1.8 Km Comunidad de Palo Blanco, 36885 Salamanca, GTO, Mexico A. González Parada, División de Ingenierías del campus Irapuato-Salamanca, Universidad de Guanajuato, Carretera Salamanca-Valle de Santiago Km 3.5+1.8 Km Comunidad de Palo Blanco, 36885 Salamanca, GTO, Mexico Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    In this research a new idea for prediction of ultimate sizes of bimetallic nanocomposites synthesized in water-in-oil microemulsion system is proposed. In this method, by modifying Tabor Winterton approximation equation, an effective Hamaker constant was introduced. This effective Hamaker constant was applied in the van der Waals attractive interaction energy. The obtained effective van der Waals interaction energy was used as attractive contribution in the total interaction energy. The modified interaction energy was applied successfully to predict some bimetallic nanoparticles, at different mass fraction, synthesized in microemulsion system of dioctyl sodium sulfosuccinate (AOT)/isooctane. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 2014-2017 DOI 10.1134/S003602441213002X Authors Alireza Salabat, Department of Chemistry, Faculty of Science, Arak University, P. O. Box 38156-8-8349, Arak, Iran Hassan Saydi, Department of Chemistry, Faculty of Science, Arak University, P. O. Box 38156-8-8349, Arak, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    Densities, viscosities, refractive indices and ultrasonic velocities of the binary mixtures of acetophenone with ethyl acetate were measured over the entire mole fractions at 303.15, 313.15, and 323.15 K. From the experimental results, excess molar volumes V E , viscosity deviation Δ η , refractive index deviation Δ n D , deviations in isentropic compressibility Δκ s and excess intermolecular free length Δ L f are calculated. The viscosity values were fitted to the models of Krishnan-Laddha and McAllister. The thermophysical properties under study were fit to the Jouyban-Acree model. The excess values were correlated using Redlich-Kister polynomial equation to obtain their coefficients and standard deviations. The data obtained fitted with the values correlated by the corresponding models very well. The results are interpreted in terms of molecular interactions occurring in the solution. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1947-1952 DOI 10.1134/S0036024412130195 Authors K. Saravanakumar, Department of Chemical Engineering, Sathyabama University, Chennai, 600119 India R. Baskaran, Department of Chemical Engineering, St. Joseph’s College of Engineering, Chennai-119, India T. R. Kubendran, Department of Chemical Engineering, A.C. College of Technology, Anna University, Chennai, 600025 India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The solubilities in the KCl-MgCl 2 -H 2 O system were determined at 50 and 75°C and the phase diagrams and the diagram of refractive index vs composition were plotted. Two invariant point, three univariant curves, and three crystallization zones, corresponding to potassium chloride, hexahydrate (MgCl 2 · 6H 2 O) and double salt (KCl · MgCl 2 · 6H 2 O) showed up in the phase diagrams of the ternary system, The mixing parameters θ K, Ca and Ψ K, Ca, Cl and equilibrium constant K sp were evaluated in KCl-MgCl 2 -H 2 O system by least-squares optimization procedure, in which the single-salt Pitzer parameters of KCl and MgCl 2 β (0) , β (1) , β (2) , and C ϕ were directly calculated from the literature. The results obtained were in good agreement with the experimental data. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1930-1935 DOI 10.1134/S0036024412130146 Authors Ji-min Yang, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Jing Peng, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Yu-xia Duan, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Chong Tian, School of Chemistry & Resources and Environment, Linyi University, Linyi, 276005 China Mei Ping, Experimental Centre, Linyi University, Linyi, 276005 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The insertion reactions of the germylenoid H 2 GeClMgCl with RH (R = F, OH, NH 2 ) have been studied by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G( d , p ) level of theory. The calculated results indicate that all the mechanisms of the three insertion reactions are identical to each other. The QCISD/6-311++G( d , p )//B3LYP/6-311+G( d , p ) calculated potential energy barriers for the three insertion reactions of R = F, OH, and NH 2 are 164.62, 193.30, and 200.73 kJ mol −1 , and the reaction energies for the three reactions are −57.46, −35.65, and −22.22 kJ mol −1 , respectively. Under the same situation, the insertion reactions should occur easily in the following order H-F 〉 H-OH 〉 H-NH 2 . In THF solvent the insertion reactions get more difficult than in gas phase. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1969-1973 DOI 10.1134/S0036024412130225 Authors Wen-Zuo Li, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Yu-Wei Pei, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Jian-Bo Cheng, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Qing-Zhong Li, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Bao-An Gong, College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The gas-phase reaction of palladium atom with acetone is investigated using density functional theory. Geometries and energies of the reactants, intermediates, and products involved are calculated. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of an η 2 -CH 3 COCH 3 -metal complex, followed by C-O, C-H, and C-C activation. These reactions can lead to four different products (PdO + C 3 H 6 , PdCH 2 COCH 3 + H, PdCH 2 + CH 3 CHO, and PdCOCH 2 + CH 4 ). The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1982-1990 DOI 10.1134/S0036024412130092 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    In this paper, biomimetic synthesis of calcium carbonate (CaCO 3 ) in the presence of biomolecules of two vegetables-tomato and capsicum is investigated. Scanning electron microscopy and X-ray powder diffractometry were used to characterize the CaCO 3 obtained. The biomolecules in the extracts of two vegetables are determined by UV-vis or FTIR. The results indicate that a mixture of calcite and vaterite spheres constructed from small particles is produced with the extract of tomato, while aragonite rods or ellipsoids are formed in the presence of extract of capsicum. The possible formation mechanism of the CaCO 3 crystals with tomato biomolecules can be interpreted by particle-aggregation based non-classical crystallization laws. The proteins and/or other biomolecules in tomato and capsicum may control the formation of vaterite and aragonite crystals by adsorbing onto facets of them. Content Type Journal Article Category Biophysical Chemistry Pages 2071-2075 DOI 10.1134/S003602441213016X Authors Long Chen, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Wang-Hua Xu, School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing, 246011 P. R. China Ying-Guo Zhao, School of Chemistry and Chemical Engineering, Anqing Teachers College, Anqing, 246011 P. R. China Yan Kang, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Shao-Hua Liu, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Zai-Yong Zhang, Department of Chemistry, Huangshan University, Huangshan, 245041 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    The Er 3+ :Y 3 Al 5 O 12 , an upconversion luminescence agent, which is able to transform the visible light to ultraviolet light, was synthesized by nitrate-citric acid method. And then, a novel photocatalyst, Er 3+ :Y 3 Al 5 O 12 /ZnO composites, was prepared by ultrasonic dispersing and liquid boil method. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to characterize the structural morphology and surface properties of the Er 3+ :Y 3 Al 5 O 12 /ZnO. Azo Fuchsine dye was selected as target organic pollutant to inspect the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO. The key parameters affecting the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO, such as Er 3+ :Y 3 Al 5 O 12 content, heat-treatment temperature and heat-treatment time, were studied. In addition, the effects of dye initial concentration, Er 3+ :Y 3 Al 5 O 12 /ZnO amount and solar light irradiation time were also reviewed, as well as the photocatalytic activity in degradation of other organic dyes were compared. It was found that the photocatalytic activity of Er 3+ :Y 3 Al 5 O 12 /ZnO was much superior to pure ZnO under the same conditions. Thus, the Er 3+ :Y 3 Al 5 O 12 /ZnO is a useful photocatalyst for the wastewater treatment because it can efficiently utilize solar light by converting visible light into ultraviolet light. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 2049-2056 DOI 10.1134/S0036024412130262 Authors L. N. Yin, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China J. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. M. Kong, College of Pharmacy, Liaoning University, Shenyang, 110036 P. R. China Y. Zhai, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China B. X. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China K. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China X. D. Zhang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    In this work, we report the formation of leaf-like ZnO nanoflakes by anodization of zinc foil in a mixture of ammonium sulfate and sodium hydroxide electrolytes under various applied voltage and concentration of sodium hydroxide. The morphology and structure of ZnO nanoflakes were investigated by field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy and X-ray diffraction analysis. In addition, the photocatalytic activity of the prepared nanoflakes zinc oxide was evaluated in the photodegradation of organic dye methylene blue (MB) solution under UV irradiation. It was found that zinc oxide prepared under high concentration of sodium hydroxide and high voltage showed better performance in the photodegradation of methylene blue. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 2041-2048 DOI 10.1134/S0036024412130171 Authors Muhammad Akhyar Farrukh, Department of Chemistry, GC University Lahore, Lahore, 54000 Pakistan Chin-Kiat Thong, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Rohana Adnan, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Mohd Amirrul Kamarulzaman, School of Chemical Sciences, Universiti Sains Malaysia, 11800 Penang, Malaysia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 13

Description:    According to thermoviscoelastic theory, the relations of laser-generated Rayleigh waves in viscoelastic plates with thermophysical and viscoelastic properties are investigated quantitatively. The displacement spectra are calculated in the frequency domain using the finite element method, and the temporal displacement waveforms are obtained by applying inverse fast Fourier transforms. And then, the effects of the laser parameters, including the laser spot radius, pulse rise time, and optical penetration depth, on the propagation of laser-generated Rayleigh waves are studied. In addition, the influence of the increase of each elastic modulus and viscous modulus of the viscoelastic plates on laser-generated Rayleigh waves is investigated in detail. Content Type Journal Article Pages 1-7 DOI 10.1007/s10765-012-1350-6 Authors Hong-xiang Sun, Lab of Modern Acoustics, Institute of Acoustics, Nanjing University, Nanjing, 210093 China Shu-yi Zhang, Lab of Modern Acoustics, Institute of Acoustics, Nanjing University, Nanjing, 210093 China Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Optical probing photoacoustic spectroscopy (OPPAS), a photothermal calorimetric technique, was applied to investigate one-photon forbidden “dark” electronically excited singlet states of diphenylacetylene (DPA), belonging to the D 2h point group. When 502 nm light from a pulsed OPO laser was focused into a DPA hexane solution, an acoustic wave was detected as a transient angular deflection of the probe beam (He–Ne laser). The laser power dependence of the OPPAS signal was estimated to be 1.9 ± 0.2, suggesting two-photon absorption for acoustic generation. With the OPPAS technique, we successfully obtained a nonresonant two-photon absorption spectrum of DPA in solution for the first time. The two-photon allowed 1 1 B 3g and 2 1 A g states were found to be above the one-photon allowed 1 1 B 1u state. These results show that OPPAS is a highly sensitive technique applicable to two-photon absorption spectral measurements of nonfluorescent species. Content Type Journal Article Pages 1-9 DOI 10.1007/s10765-012-1296-8 Authors T. Suzuki, Department of Chemistry and Biological Science, Aoyama Gakuin University, 5-10-1 Fuchinobe, Chuo-ku, Sagamihara, Kanagawa, 252-5258 Japan M. Nakamura, Department of Chemistry and Materials Science, Tokyo Institute of Technology, 2-12-1 Ohokayama, Meguro-ku, Tokyo, 152-8551 Japan T. Isozaki, Department of Chemistry and Biological Science, Aoyama Gakuin University, 5-10-1 Fuchinobe, Chuo-ku, Sagamihara, Kanagawa, 252-5258 Japan T. Ikoma, Graduate School of Science and Technology, Niigata University, 2-8050 Ikarashi, Nishi-ku, Niigata, 950-2181 Japan Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    In the present work the phototoxic effect of methylene blue (MB) on Candida albicans cultures was studied using the photoacoustic spectroscopy (PAS) technique. An aliquot of 50 μL of C. albicans suspension—strain ATCC 10-231—was incubated with 50 μL of MB solution (0.5 mg/mL), at room temperature. After the proper incubation time, a colony forming unit (CFU) with approximately 3 mm diameter was chosen in each plate. The CFU selected was irradiated using an InGaAlP laser during 20 s. After irradiation and new incubation, the CFUs were collected and stored at −70 °C, until spectroscopy analysis. The spectroscopy analysis was performed using an open PAS setup. The study was conducted in different groups: (1) control (non-treated); (2) irradiated with laser light; (3) treated with MB (non-irradiated); and (4) treated with MB and irradiated with laser light. The PAS measurements were performed on C. albicans in a sterile physiological solution. The measurements indicate that the presence of MB and irradiation promotes a change in the redox state of the cells to the reduced state. The absorption spectrum after photodynamic therapy (PDT) was observed 12 h and 36 h later. It was inferred that PDT can be related to structural changes in cytochrome molecules after 36 h. It is concluded that MB can be an efficient photosensitizer in C. albicans through modification of the cytochrome molecule affecting the cell metabolism. Content Type Journal Article Pages 1-6 DOI 10.1007/s10765-012-1306-x Authors D. Acosta-Avalos, Centro Brasileiro de Pesquisas Fíisicas, Rua Xavier Sigaud 150, Urca, RJ 22290-180, Brazil L. D. L. Jedlicka, Instituto de Pesquisa e Desenvolvimento, UNIVAP, Av. Shishima Hifumi 2911, Urbanova, São Jose dos Campos, SP 12244-000, Brazil M. S. Costa, Instituto de Pesquisa e Desenvolvimento, UNIVAP, Av. Shishima Hifumi 2911, Urbanova, São Jose dos Campos, SP 12244-000, Brazil P. R. Barja, Instituto de Pesquisa e Desenvolvimento, UNIVAP, Av. Shishima Hifumi 2911, Urbanova, São Jose dos Campos, SP 12244-000, Brazil E. C. da Silva, Universidade Estadual do Norte Fluminense, Av. Alberto Lamego 2000, Campos dos Goytacazes, RJ 28013-602, Brazil Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The purpose of this study is to calculate the shear stress that is produced on a surface due to the flow field induced by an oscillating cavitation bubble generated with a continuous wave (CW) laser in a saturated copper nitrate solution using COMSOL software. The calculation is based on experimental results of a previous report where cavitation bubble dynamics using high speed photography of CW laser-induced bubbles with a time resolution of 7 μs per frame was studied. The shear stresses originated within the flow field around the oscillating bubbles have been calculated to have a maximum value of 9500 Pa. Content Type Journal Article Pages 1-5 DOI 10.1007/s10765-012-1302-1 Authors E. Campos-Cortez, Facultad de Ingeniería, Universidad Autónoma de San Luis Potosí, 78290 San Luis Potosí, SLP, México F. G. Pérez-Gutiérrez, Facultad de Ingeniería, Universidad Autónoma de San Luis Potosí, 78290 San Luis Potosí, SLP, México F. Oviedo-Tolentino, Facultad de Ingeniería, Universidad Autónoma de San Luis Potosí, 78290 San Luis Potosí, SLP, México J. P. Padilla-Martínez, Instituto Nacional de Astrofísca Óptica y Electrónica, 72840 Tonantzintla, Puebla, México R. Romero-Méndez, Facultad de Ingeniería, Universidad Autónoma de San Luis Potosí, 78290 San Luis Potosí, SLP, México G. Aguilar, Department of Mechanical Engineering, University of California Riverside, Riverside, CA 92521, USA Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The hollow clay brick is the typical building unit that is employed not only over the whole Greece but also in many other Mediterranean countries. Nevertheless, its design is completely empirical. In this study, the design of the hollow clay brick is analyzed by employing a finite element package. To carry out this analysis, the thermal conductivity of the solid clay is measured by the transient hot-wire technique. As a consequence of the analysis, an improvement of 24 % in the design of the hollow clay brick is proposed. Content Type Journal Article Pages 1-17 DOI 10.1007/s10765-012-1294-x Authors Konstantinos D. Antoniadis, Laboratory of Thermophysical Properties & Environmental Processes, Chemical Engineering Department, Aristotle University, 54124 Thessaloniki, Greece Marc J. Assael, Laboratory of Thermophysical Properties & Environmental Processes, Chemical Engineering Department, Aristotle University, 54124 Thessaloniki, Greece Christine A. Tsiglifisi, Laboratory of Thermophysical Properties & Environmental Processes, Chemical Engineering Department, Aristotle University, 54124 Thessaloniki, Greece Sofia K. Mylona, Laboratory of Thermophysical Properties & Environmental Processes, Chemical Engineering Department, Aristotle University, 54124 Thessaloniki, Greece Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    In this study, lanthanide complexes Tb( o -HBA) 3 · H 2 O and Ln( o -HBA) 3 · H 2 O ( o -HBA: o -hydroxy benzoic acid; Ln 3+ :Y 3+ or Er 3+ ) co-doped silica samples have been prepared via a sol–gel method. The photoacoustic (PA) intensity of the ligand decreases with the addition of the Y 3+ complex, and increases remarkably with the addition of the Er 3+ complex. Different PA intensities of the samples are interpreted by comparison with their luminescence spectra. The luminescence quantum yields, which are accurate within 10%, have been determined to be 26 %, 22 %, and 6.9% for the silica samples doped with Tb 3+ –Y 3+ complexes, Tb 3+ complex, and Tb 3+ –Er 3+ complexes, respectively. A possible mechanism for the co-luminescence phenomena is proposed. Content Type Journal Article Pages 1-5 DOI 10.1007/s10765-012-1298-6 Authors Y. T. Yang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China H. Yang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China X. J. Liu, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China S. Y. Zhang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Recently, photoacoustic (PA) spectroscopy has emerged as a valuable tool for the study of various kinds of materials. Herein, we present the results of PA spectral studies of chemical materials. First, the PA study on luminescent materials in condensed states is reported. Combining with the luminescence technique, the energy transfer efficiency and the intrinsic luminescence quantum yield are determined for a europium (III) complex in the glassy state, smectic A phase, and the isotropic liquid. Second, neodymium (III) compounds with l -glycine, l -phenylalanine, and l -tryptophan are synthesized and their PA spectra are reported. The nephelauxetic ratio and Sinha parameter are calculated based on the PA spectra. The environmental effect on the f–f transitions of the neodymium(III) ion is also studied. Content Type Journal Article Pages 1-9 DOI 10.1007/s10765-012-1299-5 Authors Y. T. Yang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China S. Y. Zhang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China X. J. Liu, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Pulsed thermography is a method of detection of thermal heterogeneity in layered structures. The temperature of an object excited by a pulse of energy varies depending on the thermal properties of each layer. It is possible to detect a thermal heterogeneity of the tested object on the basis of changes with time in the temperature of its surface. The values of temperature contrast between a reference area surface and a surface of area of the structure with a heterogeneity, obtained for successive moments of time, which vary depending on the type and depth of the heterogeneity. The method proposed by the authors consisted in determining the correlation coefficient of the temperature contrast function in the time domain obtained on the basis of thermographic measurements with the function obtained from modeling or from measurements of a well-known heterogeneity (examined with another method) in a similar structure. The resulting image is created from the correlation coefficients obtained for each pixel. This method enhances the detection of a thermal heterogeneity. Content Type Journal Article Pages 1-11 DOI 10.1007/s10765-012-1297-7 Authors Z. Suszyński, Faculty of Electronics and Computer Science, Koszalin University of Technology, Śniadeckich 2, 75-453 Koszalin, Poland M. Bednarek, Faculty of Fire Safety Engineering, The Main School of Fire Service, Slowackiego Street 52/54, 01-629 Warsaw, Poland Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    A cooperative object tracking framework is proposed which shifts the priority of tracking by pose estimation based on registration between fields of view (FOVs) of different pan–tilt–zoom (PTZ) thermal imagers, avoiding transferring the local features from one imager to another. When an object is selected for tracking, the related PTZ thermal imager tracks it using an improved particle filtering method, and estimates the pose of the imager simultaneously. Once the object enters an overlapping FOV of two imagers, the handoff thermal imager is activated immediately according to the spatial relationship built by pose estimation, and turns to tacking and pose estimation status. Meanwhile, the previous camera returns to waiting status for reactivation. Experiments are conducted to show the proposed framework is applicable to cooperative object tracking for PTZ thermal infrared imagers. Content Type Journal Article Pages 1-5 DOI 10.1007/s10765-012-1303-0 Authors Zhenghao Li, College of Optoelectronic Engineering, Chongqing University, Chongqing, 400044 China Zhou Hu, College of Optoelectronic Engineering, Chongqing University, Chongqing, 400044 China Honghu Li, Chongqing Broadcasting Group (Station), Chongqing, 400039 China Shiqing Fu, College of Optoelectronic Engineering, Chongqing University, Chongqing, 400044 China Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The stability of vitamin E acetate exposed to ultraviolet (UV) light was studied using three spectroscopic methods. An ethanol solution of vitamin E acetate was treated with either UVC light (254 nm) or UVA light (366 nm) during a period of 10 min followed by a study of UV–Vis optical absorption, then by fluorescence spectroscopy excitation by UV radiation at either 290 nm or 368 nm and, finally the solution was studied by thermal lens spectroscopy. Immediately, the same solution of vitamin E acetate was subjected to the UV irradiation process until completion of six periods of irradiation and measurements. UVC light treatment induced the appearance of a broad absorption band in the range of 310 nm to 440 nm with maximum absorbance at 368 nm, which progressively grew as the time of the exposure to UVC light increases. In contrast, UVA light treatment did not affect the absorption spectra of vitamin E acetate. Fluorescence spectra of the vitamin E acetate (without UV light treatment) showed no fluorescence when excited with 368 nm while exciting with 290 nm, an intense and broad emission band (300 nm to 440 nm) with a maximum at 340 nm appeared. When vitamin E acetate was treated with UVC light, this emission band progressively decreased as the time of the UVC light irradiation grew. No signal from UV-untreated vitamin E acetate could be detected by the thermal lens method. Interestingly, as the time of the UVC light treatment increased, the thermal lens signal progressively grew. Additional experiments performed to monitor the time evolution of the process during continuous UVC treatment of the vitamin E acetate using thermal lens spectroscopy exhibited a progressive increase of the thermal lens signal reaching a plateau at about 8000 s. This study shows that the vitamin E acetate is stable when it is irradiated with UVA light, while the irradiation with UVC light induces the formation of photodegradation products. Interestingly, this photodegradation process using the study of the thermal lens effect could be followed closely even though poor absorption of the photodegraded product of the vitamin E acetate was observed at the laser wavelength used. As the thermal lens method allowed for accurate monitoring of the extent of photodegradation of the vitamin E acetate, this study opens the photodegradation process as a new application to be added to the recent applications of thermal lens spectroscopy in chemical analysis. Content Type Journal Article Pages 1-7 DOI 10.1007/s10765-012-1311-0 Authors J. A. Tiburcio-Moreno, Departmento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN-Unidad Mérida, Antigua Carretera a Progreso km. 6, 97310 Mérida, YUC, Mexico G. Marcelín-Jiménez, Global Bioanalytical Consulting, S. C., Av. Cuauhtémoc No. 722, Oficina 120, Colonia Piedad-Narvarte, 03000 Mexico, DF, Mexico O. L. Leanos-Castaneda, Departmento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN-Unidad Mérida, Antigua Carretera a Progreso km. 6, 97310 Mérida, YUC, Mexico J. M. Yanez-Limon, Departamento de Ingeniería y Ciencia de Materiales, Centro de Investigación y de Estudios Avanzados del IPN-Unidad Querétaro, Libramiento Norponiente No. 2000 Fracc. Real de Juriquilla, 76230 Querétaro, QRO, Mexico J. J. Alvarado-Gil, Departmento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del IPN-Unidad Mérida, Antigua Carretera a Progreso km. 6, 97310 Mérida, YUC, Mexico Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The effective thermophysical and optical properties of high density polyethylene (HDPE) filled with 50 μm and 5 μm particle sizes of expanded graphite (EG50, EG5) are characterized. The methods used were front- and back-detection modulated photothermal radiometry (FD-, BD-PTR) and BD-flash IR thermography. Results were interpreted according to one-dimensional heat diffusion models. The absolute thermal diffusivity was determined at low frequency from FD- and BD-PTR spectra, while the volumetric heat capacity, the thermal effusivity, and the optical absorption coefficient were determined from broad-band FD-PTR spectra. The directly obtained diffusivity values compare well with those calculated from the heat capacity and thermal effusivity, and with BD-flash results. The errors caused by the finite absorption coefficient of diluted samples are also evaluated and corrected for. A particle-size effect with the opposite influence on thermal and optical properties has been observed. Heat transport parameters of HDPE/EG composites are significantly enhanced (factor of 3 to 4 in thermal diffusivity) at low particle charge before reaching saturation above a 0.10 particle volume fraction. These features are explained in the framework of effective medium models by strongly non-spherical EG particles. Content Type Journal Article Pages 1-8 DOI 10.1007/s10765-012-1305-y Authors M. Chirtoc, Multiscale Thermophysics Lab. GRESPI-CATHERM, Université de Reims Champagne Ardenne URCA, Moulin de la Housse, BP 1039, 51687 Reims, France N. Horny, Multiscale Thermophysics Lab. GRESPI-CATHERM, Université de Reims Champagne Ardenne URCA, Moulin de la Housse, BP 1039, 51687 Reims, France J.-F. Henry, Multiscale Thermophysics Lab. GRESPI-CATHERM, Université de Reims Champagne Ardenne URCA, Moulin de la Housse, BP 1039, 51687 Reims, France A. Turgut, Mechanical Engineering Department, Dokuz Eylul University, Bornova, Izmir 35100, Turkey I. Kökey, Mechanical Engineering Department, Dokuz Eylul University, Bornova, Izmir 35100, Turkey I. Tavman, Mechanical Engineering Department, Dokuz Eylul University, Bornova, Izmir 35100, Turkey M. Omastová, Polymer Institute, SAS, Dúbravská cesta 9, Bratislava, 845 41 Slovakia Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The ethylene glycol-1,4-dioxane system is studied by means of differential scanning calorimetry over a wide range of temperatures (−90 to 25°C) and is found to be a simple eutectic with the eutectic point at 10 mol % of dioxane (−16.5°C). Unlike a water-dioxane system, in which the clathrate with dioxane: H 2 O = 1: 34 ratio is formed, the observed phase diagram showed no evidence of clathrate formation, due presumably to its hydrogen bond geometry and the intermolecular interaction properties of ethylene glycol. Content Type Journal Article Category Short Communications Pages 1745-1746 DOI 10.1134/S0036024412110234 Authors M. N. Rodnikova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia I. A. Solonina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia M. R. Kiselev, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119071 Russia S. V. Makaev, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    The solubility of atmospheric oxygen in solutions of surfactants of different natures at 293 K and pH 8 is determined by gas chromatography. It is found that additives of nonionic surfactants decrease the oxygen content in the solution in the premicellar region and increase its solubility in the micellar region. It is shown that, for anionic surfactants, a decrease in the solubility of O 2 is observed over the entire concentration range. Content Type Journal Article Category Short Communications Pages 1753-1755 DOI 10.1134/S0036024412110088 Authors G. V. Chistyakova, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. A. Koksharov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia T. V. Vladimirova, Ivenergo, Ivanovo, 153326 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    It was shown that after partial dehydration occurs a simultaneous condensation of four mol of initial monomer Gd(NO 3 ) 3 · 6H 2 O into a tetramer Gd 4 O 4 (NO 3 ) 4 . The heterocycle containing 4 gadolinium atoms gradually loses N 2 O 5 and, through the formation of unstable oxynitrates, is transformed into Gd 2 O 3 . The interatomic distances and angles were calculated using the molecular mechanics method. The comparison of the potential energies of consecutive oxyphosphates permitted an evaluation of their stability. The models of intermediate oxynitrates represent a reasonably good approximation to the real structures and a proper interpretation of experimental data. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 1659-1663 DOI 10.1134/S0036024412110180 Authors P. P. Melnikov, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil V. A. Nascimento, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil L. Z. Zanoni Consolo, Federal University of Mato Grosso do Sul/UFMS, Caixa Postal 549, Campo Grande/MS, Brazil Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    A dimensionless complex containing the surface free energy of a crystal-liquid interface γ, and the entropy jump, temperature, and density of a crystal phase is described using the phenomenology of thermodynamic similarity; this complex remains constant at the melting line. It is demonstrated that the complex refines the result obtained by Skripov and Faizullin in [6] and enables us to estimate the temperature dependence of γ. Our calculations show that the surface free energy of the crystal-liquid interface of normally melting compounds is a monotonically increasing function of temperature. Content Type Journal Article Category Short Communications Pages 1763-1765 DOI 10.1134/S0036024412110040 Authors V. G. Baidakov, Institute of Thermal Physics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620016 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    Thermodynamic parameters are determined for the adsorption of vapors of hydrocarbons and polar compounds of different structure on carbon adsorbent modified by a monomolecular layer of heptakis (2,3,6-tri- O -benzoyl)-β-cyclodextrin. The effect of the structure and polarity of organic compounds on adsorption onto an adsorbent support with a chiral macrocyclic modifier are considered. Content Type Journal Article Category Short Communications Pages 1769-1772 DOI 10.1134/S0036024412110155 Authors K. A. Kopytin, Samara State University, Samara, 443011 Russia S. Yu. Kudryashov, Samara State University, Samara, 443011 Russia N. G. Gerasimova, Samara State University, Samara, 443011 Russia L. A. Onuchak, Samara State University, Samara, 443011 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    A thermodynamic variation of the Lindemann criterion for the vaporization of metals is proposed. It is shown that the critical amplitude of vibrations of atoms at the boiling point averages 1.42 bond lengths. Close values of interatomic distances result from the Vinet universal equation for the atomization of metals under the action of high temperatures (1.48) and negative pressures (1.50). The last value corresponds to the Van der Waals distances between metal atoms. Content Type Journal Article Category Short Communications Pages 1759-1762 DOI 10.1134/S0036024412110052 Authors S. S. Batsanov, Institute of Structural Macrokinetics and Problems of Materials Science, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    Samples of composite nanomaterials obtained by the thermal treatment of mixtures of MoO 3 nano-dispersed powder and ultrafine powder of Mo with precipitate from removing iron from groundwater are studied by means of X-ray diffraction and infrared spectroscopy. The structure of these samples (phase composition, average crystallite size, microdistortions (microstresses) of their crystal lattices, and certain texture parameters) are determined. It is suggested that under certain conditions, shells from the nanoparticles of Mo and/or MoO 3 are formed on the surface of sediment particles, preventing the identification of iron-containing phases. Estimates are made of the sorption activity of some materials with respect to carbon monoxide (CO). Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1689-1696 DOI 10.1134/S0036024412110210 Authors L. Yu. Novoselova, Institute of Petroleum Chemistry, Siberian Branch, Russian Academy of Sciences, Tomsk, 634021 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    A table for determining the first derivatives of thermodynamic parameters is proposed. The table differs from the familiar Suvorov table in that the five dimension parameters are replaced with four dimensionless thermodynamic parameters. Content Type Journal Article Category Short Communications Pages 1747-1750 DOI 10.1134/S003602441211009X Authors V. P. Dobrodeev, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia N. A. Kalyaeva, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia A. V. Dobrodeev, Rybinsk State Aviation Technological Academy, Rybinsk, 152934 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    The conjugated diffusion transport of amino acid and mineral salt through a profiled sulfo group cation exchange membrane that simulates the extraction of amino acid from wash waters of microbiological production containing mineral components not used in synthesis is studied. The competitive nature of the conjugation of flows resulting in a decrease in the rate of the mass transfer of components and their separation factor is established from a comparative analysis of experimental data on the diffusion transfer of phenylalanine and sodium chloride in the form of hydrogen from individual and mixed solutions through a profiled sulfo group cation exchange membrane. The range of concentrations and the ratio of components in solution corresponding to the effective separation of phenylalanine and sodium chloride are determined. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 1726-1731 DOI 10.1134/S0036024412110271 Authors V. I. Vasil’eva, Voronezh State University, Voronezh, 394006 Russia E. A. Vorob’eva, Voronezh State University, Voronezh, 394006 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 11

Description:    The aim of this article is to approach thermal-diffusivity measurement possibilities, under low energy constraints, offered by a rear-face random photothermal analysis. A theoretical study demonstrates first the method’s feasibility. It shows then that the random method allows a good estimation of thermal diffusivity with a low temperature rise in the studied sample. This constitutes an advantage for the thermophysical characterization of fragile materials (artworks, biological samples). A study, experimental, carried out around the thermophysical characterization of a glass sample validates the possibilities of the random photothermal method for thermal-diffusivity measurements. Content Type Journal Article Pages 1-6 DOI 10.1007/s10765-012-1319-5 Authors J. L. Bodnar, GRESPI/ECATHERM, UFR Sciences Exactes et Naturelles, BP 1039, 51687 Reims Cedex 02, France S. Brahim, GRESPI/ECATHERM, UFR Sciences Exactes et Naturelles, BP 1039, 51687 Reims Cedex 02, France P. Grossel, GRESPI/ECATHERM, UFR Sciences Exactes et Naturelles, BP 1039, 51687 Reims Cedex 02, France V. Detalle, Laboratoire de Recherche des Monuments Historiques, 29 Avenue du Paris, 77420 Champs-sur-Marne, France Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    A novel non-destructive, non-contact laser-induced near-infrared imaging technique using an InGaAs camera and based on dynamic carrierography (a spectrally gated modulated photoluminescence modality) was used in direct lock-in (LICG) and heterodyne (HDCG) modes to characterize industrial multicrystalline silicon solar cells. The image amplitude depends on the free-photocarrier diffusion-wave density, the spatial resolution is a function of modulation frequency, and the contrast is due to the spatial distribution of important parameters influencing the efficiency of the solar cell, such as base recombination lifetime. High-spatial-resolution and high-frequency carrierographic images have been obtained using a HDCG method. The relationship between the LICG amplitude and the solar cell terminal photovoltage under an external load was investigated. The influence of surface recombination velocities and damage of the solar cell p – n junction was studied. A correlation between the solar cell efficiency and the surface-integrated LICG amplitude from the entire solar cell is presented. Content Type Journal Article Pages 1-8 DOI 10.1007/s10765-012-1292-z Authors A. Melnikov, Center for Advanced Diffusion-Wave Technologies, Department of Mechanical and Industrial Engineering, University of Toronto, 5 King’s College Rd., Toronto, ON M5S 3G8, Canada P. Chen, Center for Advanced Diffusion-Wave Technologies, Department of Mechanical and Industrial Engineering, University of Toronto, 5 King’s College Rd., Toronto, ON M5S 3G8, Canada Y. Zhang, Center for Advanced Diffusion-Wave Technologies, Department of Mechanical and Industrial Engineering, University of Toronto, 5 King’s College Rd., Toronto, ON M5S 3G8, Canada A. Mandelis, Center for Advanced Diffusion-Wave Technologies, Department of Mechanical and Industrial Engineering, University of Toronto, 5 King’s College Rd., Toronto, ON M5S 3G8, Canada Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    In this study, fairly uniform anatase TiO 2 spheres doped with neodymium (III) have been prepared. It is found that the impregnation of neodymium (III) can remarkably inhibit the anatase–rutile transition. In order to analyze the correlation of the dopant effect with the local environment of neodymium (III) ions, photoacoustic spectra of the f–f transitions of neodymium (III) have been studied. The variation of the nephelauxetic parameters can be attributed to the substitutional neodymium (III) ions at low doping level (≤ 1 mol%), and to both the substitutional and interstitial neodymium (III) ions at high doping level (1 mol% to 8 mol%). The phase transformation mechanism of the samples has been interpreted based on the X-ray diffraction and transmission electron microscopy results. The nephelauxetic parameters are the same for all the samples calcined at 1150 °C. This is due to the segregation of neodymium (III) ions in the samples as a separated phase. Content Type Journal Article Pages 1-6 DOI 10.1007/s10765-012-1314-x Authors Y. T. Yang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China H. Yang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China H. Y. Wang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China X. J. Liu, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China S. Y. Zhang, Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, 22 Hankou Road, Nanjing, 210093 People’s Republic of China Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    To achieve better understanding of anticancer photosensitizing efficiency and cellular membrane location ability, a study of hematoporphyrin and phospholipids in a dye and in a mixture of a dye and lipids in volumetric and 2D systems was performed. By means of steady-state absorption, fluorescence, and time-resolved optoacoustic spectroscopy, the fluorescence quantum yield, the fraction of absorbed energy converted into heat on a subnanosecond timescale, the efficiency of the dye’s triplet-state population, and singlet oxygen generation characteristics of the dye were determined in chosen organic solvents. On the basis of the isotherms of hematoporphyrin and its mixture with phospholipid in Langmuir monolayers, the excess area, excess Gibbs energy, and compression modulus were estimated and the molecular interactions in the model systems investigated were discussed. Content Type Journal Article Pages 1-9 DOI 10.1007/s10765-012-1324-8 Authors M. Kotkowiak, Faculty of Technical Physics, Poznan University of Technology, Nieszawska 13a, 60-965 Poznan, Poland J. Łukasiewicz, Faculty of Technical Physics, Poznan University of Technology, Nieszawska 13a, 60-965 Poznan, Poland A. Dudkowiak, Faculty of Technical Physics, Poznan University of Technology, Nieszawska 13a, 60-965 Poznan, Poland Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Thermal properties of liquids used in the automobile industry such as engine oil, antifreeze, and a liquid for windshield wipers were obtained using the photopyroelectric (PPE) technique. The inverse PPE configuration was used in order to obtain the thermal effusivity of the liquid samples. The theoretical equation for the PPE signal in this configuration, as a function of the incident light modulation frequency, was fitted to the experimental data in order to obtain the thermal effusivity of these samples. Also, the back PPE configuration was used to obtain the thermal diffusivity of these liquids; this thermal parameter was obtained by fitting the theoretical equation for this configuration, as a function of the sample thickness (called the thermal wave resonator cavity), to the experimental data. All measurements were done at room temperature. A complete thermal characterization of these liquids used in the automobile industry was achieved by the relationship between the obtained thermal diffusivities and thermal effusivities with their thermal conductivities and volumetric heat capacities. The obtained results are compared with the thermal properties of similar liquids. Content Type Journal Article Pages 1-8 DOI 10.1007/s10765-012-1317-7 Authors L. M. Cervantes-Espinosa, ESCOM-IPN, Av. Juan de Dios Bátiz s/n esquina Miguel Othón de Mendizabal, U.P.A.L.M., Col. Lindavista, 07738 Mexico, DF, Mexico F. de L. Castillo-Alvarado, ESFM-IPN, Edificio 9, U.P.A.L.M., Col. San Pedro Zacatenco, 07730 Mexico, DF, Mexico G. Lara-Hernández, Departamento de Física, CINVESTAV-IPN, Av. IPN No. 2508, Col. San Pedro Zacatenco, 07360 Mexico, DF, Mexico A. Cruz-Orea, Departamento de Física, CINVESTAV-IPN, Av. IPN No. 2508, Col. San Pedro Zacatenco, 07360 Mexico, DF, Mexico J. G. Mendoza-Alvarez, Departamento de Física, CINVESTAV-IPN, Av. IPN No. 2508, Col. San Pedro Zacatenco, 07360 Mexico, DF, Mexico J. P. Valcárcel, Universidad Surcolombiana, Neiva, Huila, Colombia A. García-Quiroz, Universidad Autónoma de la Ciudad de México, Fray Servando Teresa de Mier 92, Col. Centro, 06080 Mexico, DF, Mexico Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Thermodynamic modeling is known as a promising tool for phase behavior modeling of asphaltene precipitation under different conditions such as pressure depletion and CO 2 injection. In this work, a thermodynamic approach is used for modeling the phase behavior of asphaltene precipitation. The precipitated asphaltene phase is represented by an improved solid model, while the oil and gas phases are modeled with an equation of state. The PR-EOS was used to perform flash calculations. Then, the onset point and the amount of precipitated asphaltene were predicted. A computer code based on an improved solid model has been developed and used for predicting asphaltene precipitation data for one of Iranian heavy crudes, under pressure depletion and CO 2 injection conditions. A significant improvement has been observed in predicting the asphaltene precipitation data under gas injection conditions. Especially for the maximum value of asphaltene precipitation and for the trend of the curve after the peak point, good agreement was observed. For gas injection conditions, comparison of the thermodynamic micellization model and the improved solid model showed that the thermodynamic micellization model cannot predict the maximum of precipitation as well as the improved solid model. The non-isothermal improved solid model has been used for predicting asphaltene precipitation data under pressure depletion conditions. The pressure depletion tests were done at different levels of temperature and pressure, and the parameters of a non-isothermal model were tuned using three onset pressures at three different temperatures for the considered crude. The results showed that the model is highly sensitive to the amount of solid molar volume along with the interaction coefficient parameter between the asphaltene component and light hydrocarbon components. Using a non-isothermal improved solid model, the asphaltene phase envelope was developed. It has been revealed that at high temperatures, an increase in the temperature results in a lower amount of asphaltene precipitation and also it causes the convergence of lower and upper boundaries of the asphaltene phase envelope. This work illustrates successful application of a non-isothermal improved solid model for developing the asphaltene phase envelope of heavy crude which can be helpful for monitoring and controlling of asphaltene precipitation through the wellbore and surface facilities during heavy oil production. Content Type Journal Article Pages 1-16 DOI 10.1007/s10765-012-1315-9 Authors M. Tavakkoli, Chemical and Petroleum Engineering Department, Sharif University of Technology, Azadi Ave., 11365-9465, Tehran, Iran R. Kharrat, Petroleum Research Center, Petroleum University of Technology, Tehran, Iran M. Masihi, Chemical and Petroleum Engineering Department, Sharif University of Technology, Azadi Ave., 11365-9465, Tehran, Iran M. H. Ghazanfari, Chemical and Petroleum Engineering Department, Sharif University of Technology, Azadi Ave., 11365-9465, Tehran, Iran S. Fadaei, iReservoir.com, Inc., Denver, CO, USA Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    In this article, various cases in helping to restore works of art by stimulated infrared thermography are presented. First, the method allows detecting old restorations found on a mural painting in the French senate. Then, it is demonstrated how the photothermal method enables determination of the underlying structure of the mural painting “The Apotheosis of Saint Bruno” in the Charterhouse of Villeneuve-lez-Avignon. Finally, the method allows locating separate canvas paintings on “Avenant de l’aurore” in the “Luxembourg” French Senate building. Content Type Journal Article Pages 1-5 DOI 10.1007/s10765-012-1301-2 Authors J. L. Bodnar, GRESPI/ECATHERM, UFR Sciences Exactes et Naturelles, BP 1039, 51687 Reims Cedex 02, France K. Mouhoubi, GRESPI/ECATHERM, UFR Sciences Exactes et Naturelles, BP 1039, 51687 Reims Cedex 02, France G. Szatanik-Perrier, Restauratrice de Peintures, 60, Avenue Jean Jaurès, Bâtiment 9, 92190 Meudon, France J. M. Vallet, CICRP, 21 rue Guibal, 13003 Marseille, France V. Detalle, LRMH, 29 Avenue du Paris, 77420 Champs-sur-Marne, France Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The KRISS low frost-point humidity generator (LFPG), was developed in 2006 for the frost-point range (−95 to −40)° C in order to extend calibration capabilities. In this paper, the evaluation of the generator’s uncertainty budget is reported for which each uncertainty component was categorized and estimated by experiment and calculation. The uncertainty of the LFPG depends on the generated frost point, gas flow rate, and change of moisture concentration in transportation. The standard uncertainty of LFPG is less than 32 mK in the frost-point range from −70 ° C to −40 ° C . However, in the lower frost-point range, the uncertainty increases to 137 mK at −90 ° C , and this is mainly due to water adsorption or desorption in the transportation tubing from saturator to hygrometer. Content Type Journal Article Pages 1-9 DOI 10.1007/s10765-012-1224-y Authors B. I. Choi, Division of Physical Metrology, Korea Research Institute of Standards and Science, Daejeon, Korea J. C. Kim, Division of Physical Metrology, Korea Research Institute of Standards and Science, Daejeon, Korea S. B. Woo, Division of Physical Metrology, Korea Research Institute of Standards and Science, Daejeon, Korea Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    To characterize magnetic materials on nanoscales, a new technique has been developed which is based on the combination of two scanning thermal near-field techniques: the thermally modulated ferromagnetic resonance induced by the probe of a scanning thermal wave microscope and the detection of the 3ω signal from the same thermal probe. The simultaneous detection of the thermally modulated microwave absorption and of the 3ω response of the nanoprobe offers a means to control the thermal contact between probe and sample during scans across the sample. In this contribution, the experimental setup is described and results of measurements conducted on Fe-based structures deposited on a MgO substrate are presented. Content Type Journal Article Pages 1-8 DOI 10.1007/s10765-012-1308-8 Authors P. Kijamnajsuk, Department of Physics, AG Farle, University of Duisburg-Essen, Duisburg, Germany M. Möller, Department of Physics, AG Farle, University of Duisburg-Essen, Duisburg, Germany R. Meckenstock, Department of Physics, AG Farle, University of Duisburg-Essen, Duisburg, Germany D. Spoddig, Department of Physics, AG Farle, University of Duisburg-Essen, Duisburg, Germany M. Chirtoc, Multiscale Thermophysics Lab GRESPI-CATHERM, Université de Reims Champagne Ardenne URCA, Moulin de la Housse, BP 1039, 51687 Reims, France J. Pelzl, Institute of Experimental Physics VI, Ruhr-University, 44800 Bochum, Germany Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Modulated photothermal radiometry (PTR) and a modulated photopyroelectric (PPE) technique have been widely used to measure the thermal diffusivity of bulk materials. The method is based on illuminating the sample with a plane light beam and measuring the infrared emission with an infrared detector (PTR) or the electric voltage produced by a pyroelectric sensor in contact with the sample (PPE). The amplitude and phase of both photothermal signals are recorded as a function of the modulation frequency and then fitted to the theoretical model. In this work, we compare the ability of modulated PTR and PPE to retrieve simultaneously the thermal diffusivity and the optical absorption coefficient of homogeneous slabs. In order to eliminate the instrumental factor, self-normalization is used, i.e., the ratio of the photothermal signal recorded at the rear and front surfaces. The influence of the multiple reflections of the light beam and the transparency to infrared wavelengths are analyzed. Measurements performed on a wide variety of homogeneous materials, transparent and opaque, good and bad thermal conductors, confirm the validity of the method. The advantages and disadvantages of both techniques are discussed. Content Type Journal Article Pages 1-11 DOI 10.1007/s10765-012-1264-3 Authors R. Fuente, Departamento de Física Aplicada I, Escuela Técnica Superior de Ingeniería, Universidad del País Vasco, Alameda Urquijo s/n, 48013 Bilbao, Spain A. Mendioroz, Departamento de Física Aplicada I, Escuela Técnica Superior de Ingeniería, Universidad del País Vasco, Alameda Urquijo s/n, 48013 Bilbao, Spain E. Apiñaniz, Departamento de Física Aplicada I, Escuela Universitaria de Ingeniería, Universidad del País Vasco, Nieves Cano 12, 01006 Vitoria-Gasteiz, Spain A. Salazar, Departamento de Física Aplicada I, Escuela Técnica Superior de Ingeniería, Universidad del País Vasco, Alameda Urquijo s/n, 48013 Bilbao, Spain Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    This latest study on in vivo transdermal drug delivery by using opto-thermal radiometry and a capacitance-based fingerprint sensor is presented. A small amount of solvent was applied on the test sites of a volar forearm for a few minutes; opto-thermal measurements and fingerprint sensor measurements were performed both before the solvent application and periodically after. The results showed that, by selecting different detection wavelengths, opto-thermal radiometry could give the information either on the water concentration within skin or the solvent concentration within skin. The capacitance-based fingerprint sensor could clearly visualize solvent penetration through in vivo human skin, as it generated dynamic two-dimensional (2D) images of solvent distribution within skin, and combining with tape stripping, it was also possible to get solvent 3D depth profiles within skin. The correlation between opto-thermal transient emission radiometry and fingerprint sensor measurements was also evaluated. Content Type Journal Article Pages 1-8 DOI 10.1007/s10765-012-1318-6 Authors Perry Xiao, Faculty of ESBE, London South Bank University, 103 Borough Road, London, SE1 0AA UK X. Ou, Faculty of ESBE, London South Bank University, 103 Borough Road, London, SE1 0AA UK L. I. Ciortea, Biox Systems Ltd, 90 London Road, London, SE1 6LN UK E. P. Berg, Biox Systems Ltd, 90 London Road, London, SE1 6LN UK R. E. Imhof, Biox Systems Ltd, 90 London Road, London, SE1 6LN UK Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    This study reports the absorption peaks α, β, γ in the Soret band of photoacoustic (PA) signals and their covariance with age and hemoglobin in human blood samples through PA spectroscopy. Samples were taken randomly from a masculine population grouped in three categories according to age: infants, young adults, and senior adults. Samples were prepared with two drops of blood from a 0.5 mL insulin syringe with a needle gauge 31G over 5 mm circles of filter paper. It was observed that the PA signal, the amplitude as a function of the wavelength, has a behavior as that reported for human blood for the three absorption peaks α, β, γ . In particular, the ratio γ/ β is due to electronic transitions associated with charge-transfer interactions of iron orbitals with the ligand states. Through an evaluation of optical absorption peaks in blood samples and their covariance with age and hemoglobin concentration, a relationship was found for the ratio peaks γ/ β and γ/ α with such parameters. Specifically, a negative covariance in the Soret band of the ratio peaks γ/ β and γ/ α with respect to both age and hemoglobin was found. This showed a tendency in their behavior. Further experiments of different populations may corroborate these conclusions. Content Type Journal Article Pages 1-7 DOI 10.1007/s10765-012-1304-z Authors J. L. González-Domínguez, Departamento de Sistemas de la Sección de Estudios de Posgrado e Investigación (SEPI), Escuela Superior de Ingeniería Mecánica y Eléctrica-Zacatenco (ESIME), Instituto Poitécnico Nacional (IPN) Unid. Prof., “Adolfo López Mateos,” Edif. 5, 3er P. Col. Lindavista, 07738 Mexico, D.F., Mexico C. Hernández-Aguilar, Departamento de Sistemas de la Sección de Estudios de Posgrado e Investigación (SEPI), Escuela Superior de Ingeniería Mecánica y Eléctrica-Zacatenco (ESIME), Instituto Poitécnico Nacional (IPN) Unid. Prof., “Adolfo López Mateos,” Edif. 5, 3er P. Col. Lindavista, 07738 Mexico, D.F., Mexico F. A. Domínguez-Pacheco, Departamento de Sistemas de la Sección de Estudios de Posgrado e Investigación (SEPI), Escuela Superior de Ingeniería Mecánica y Eléctrica-Zacatenco (ESIME), Instituto Poitécnico Nacional (IPN) Unid. Prof., “Adolfo López Mateos,” Edif. 5, 3er P. Col. Lindavista, 07738 Mexico, D.F., Mexico E. Martínez-Ortiz, Departamento de Sistemas de la Sección de Estudios de Posgrado e Investigación (SEPI), Escuela Superior de Ingeniería Mecánica y Eléctrica-Zacatenco (ESIME), Instituto Poitécnico Nacional (IPN) Unid. Prof., “Adolfo López Mateos,” Edif. 5, 3er P. Col. Lindavista, 07738 Mexico, D.F., Mexico A. Cruz-Orea, Departamento de Física, CINVESTAV–IPN, A.P. 14-740, 07360 Mexico, D.F., Mexico F. Sánchez-Sinencio, Departamento de Física, CINVESTAV–IPN, A.P. 14-740, 07360 Mexico, D.F., Mexico Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    This paper concerns the studies of temperature and frequency behavior of the complex impedance, electric modulus, and electric conductivity due to an ionic current in liquid γ -butyrolactone (GBL) and γ -valerolactone (GVL). The frequency of the applied electric stimulus (500 Hz to 5 MHz) corresponds to the static dielectric regime of the lactones. The studies were performed in the temperature range of 263 K to 313 K. It was shown that in the static dielectric case, the dc ionic conductivity ( σ DC ) and the static dielectric permittivity ( e s ) determine the relaxational behavior of the impedance ( Z *) and the electric modulus ( M *) of the molecular liquids and both spectra are of the Debye-type characterized by the same conductivity relaxation time ( τ σ ). Both σ DC and τ σ of GBL and GVL fairly well fulfill an Arrhenius temperature dependence with very similar values of the thermal activation energy E s DC » E t s » 25   kJ  .   mol - 1 . The temperature dependence of the static dielectric permittivity and its temperature derivative is analyzed and interpreted in terms of the dipolar aggregation in the studied lactones. Content Type Journal Article Pages 1-12 DOI 10.1007/s10765-012-1189-x Authors J. Świergiel, Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland J. Jadżyn, Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The kinetic principles of sorption of formaldehyde sorption on a polyfunctional weak-basic anion exchanger are considered. It is found that the limiting step of sorbate uptake is external diffusion. Parameters of formaldehyde sorption from aqueous solutions under dynamic conditions are determined. Content Type Journal Article Category Short Communications Pages 884-885 DOI 10.1134/S0036024412050354 Authors I. V. Voronyuk, Voronezh State University, Voronezh, Russia T. V. Eliseeva, Voronezh State University, Voronezh, Russia V. F. Selemenev, Voronezh State University, Voronezh, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The kinetics of tin oxidation was studied using Auger spectroscopy and characteristic electron energy loss spectroscopy. Studies were performed with continuous electron irradiation ( E p = 1800 eV) and without it depending on exposition in oxygen medium at a 10 −6 torr partial oxygen pressure and room temperature (maximum exposure in oxygen was 3000 Langmuir). Exposition to oxygen at 3000 L was shown to cause the formation of a continuous SnO 2 oxide layer, whereas electron irradiation with the same exposition stimulated the growth of a layer predominantly containing SnO. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 752-756 DOI 10.1134/S0036024412050032 Authors O. G. Ashkhotov, Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004 Russia I. B. Ashkhotova, Kabardino-Balkar State University, ul. Chernyshevskogo 173, Nalchik, 360004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    A 16-constant additive scheme was derived for calculating the physicochemical properties of saturated monoalcohols CH 4 O-C 9 H 20 O and decomposing the triangular numbers of the Pascal triangle based on the similarity of subgraphs in the molecular graphs (MGs) of the homologous series of these alcohols. It was shown, using this scheme for calculation of properties of saturated monoalcohols as an example, that each coefficient of the scheme (in other words, the number of methods to impose a chain of a definite length i 1 , i 2 , … on a molecular graph) is the result of the decomposition of the triangular numbers of the Pascal triangle. A linear dependence was found within the adopted classification of structural elements. Sixteen parameters of the schemes were recorded as linear combinations of 17 parameters. The enthalpies of vaporization L 298 K 0 of the saturated monoalcohols CH 4 O-C 9 H 20 O, for which there were no experimental data, were calculated. It was shown that the parameters are not chosen randomly when using the given procedure for constructing an additive scheme by decomposing the triangular numbers of the Pascal triangle. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 736-740 DOI 10.1134/S0036024412050123 Authors V. V. Grebeshkov, Tver State University, Tver, Russia V. M. Smolyakov, Tver State University, Tver, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Calorimetric measurements were performed and the heat effects of sorption of ammonium ions from aqueous solutions by the M 45 K 20 natural sorbent and its acid- and alkali-activated forms were calculated. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 849-851 DOI 10.1134/S0036024412050214 Authors Ly Tkhi Ien, Voronezh State University, Universitetskaya pl. 1, Voronezh, 394893 Russia V. Yu. Khokhlov, Voronezh State University, Universitetskaya pl. 1, Voronezh, 394893 Russia L. P. Bondareva, Voronezh State Technological Academy, pr. Revolyutsii 19, Voronezh, 394017 Russia L. I. Bel’chinskaya, Voronezh Forestry Engineering Academy, Voronezh, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Peculiarities of the chromatographic behavior of adamantylamidrazones and adamantyltriazoles on octadecyl silica gel and hypercrosslinked polystyrenes in the conditions of reverse phase high performance chromatography are investigated. A comparative analysis of the effect of structures and physicochemical characteristics of sorbate molecules on the Gibbs free energy of sorption for the investigated sorbates is performed. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 852-859 DOI 10.1134/S0036024412050299 Authors S. V. Prokopov, Samara State University, Samara, 443011 Russia S. V. Kurbatova, Samara State University, Samara, 443011 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. A. Il’in, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The adsorption of methane on MN-200 and MN-270 polymer adsorbents, and on active carbon D4609, is investigated in the pressure range of 0.1–40 MPa at temperatures of 303, 323, 343, 373 K. Adsorption volumes are determined for these adsorption systems, and the isosteric heats of adsorption are calculated. Based on our investigations, we consider the possibility of storing methane in the adsorbed state in containers and the efficiency of the approach relative to gas storage in containers without adsorbents. Recommendations on selecting an adsorbent for methane storage are given, and one possible way of increasing the amount of stored gas is described. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 837-842 DOI 10.1134/S0036024412050287 Authors A. A. Pribylov, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia I. A. Kalinnikova, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia L. G. Shekhovtsova, Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, 119991 Russia V. A. Davankov, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia M. P. Tsyurupa, Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Our study using the nonlocal density functional theory (NDFT) showed that active coals might have a bidisperse microporous structure. The binomial equation of the theory of volume filling of micropores (TVFM) approximates well the nitrogen adsorption isotherms at relative pressures from 1 × 10 −4 to 0.2. The dominant micropore sizes calculated in terms of the characteristic adsorption energy lie in the region of the maximum of the size distribution of micropores calculated by the NDFT method. The tentative micropore sizes can be determined from the modified second term of the TVFM equation. The Henry and BET equations describe very limited regions of the nitrogen adsorption isotherm on microporous active coals. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 843-848 DOI 10.1134/S0036024412050147 Authors R. I. Ibragimova, St. Petersburg State University of Technology and Design, St. Petersburg, Russia S. F. Grebennikov, St. Petersburg State University of Technology and Design, St. Petersburg, Russia V. V. Gur’yanov, OAO Neorganika, Elektrostal, Russia N. V. Vorob’ev-Desyatovskii, ZAO Polymetal Engineering, St. Petersburg, Russia S. A. Kubyshkin, St. Petersburg State University of Technology and Design, St. Petersburg, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    In this research work, the effect of solvent on the size of paltinum nanoparticles synthesized by microemulsion method was investigated. Platinum nanoparticles have been prepared by the reduction of H 2 PtCl 6 with hydrazine in water-in-oil (w/o) microemulsions consisting of sodium bis(2-ethylhexyl) sulfo-succinate (AOT) and solvents n -hexane, cyclohexane and n -nonane. The size of the platinum nanoparticles was measured using transmission electron microscopy (TEM). It was verified that, for reduction of H 2 PtCl 6 by hydrazine in microemulsion with different organic solvents, the solvents are arranged by their influence on nanoparticle sizes as follows: n -nonane 〉 cyclohexane 〉 n -hexane. Content Type Journal Article Category Short Communications Pages 881-883 DOI 10.1134/S0036024412050020 Authors Alireza Salabat, Department of Chemistry, Arak University, Arak, 38156-8-8349 Iran Mina Rahmati Far, Department of Chemistry, Arak University, Arak, 38156-8-8349 Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The enthalpy of reaction of metallic calcium with perchloric acid was measured for the first time in a sealed swinging calorimeter equipped with an isothermal shell. Standard enthalpies of formation of calcium ion in an infinitely diluted aqueous solution (−542.8 ± 1.0 kJ/mol) and calcium chloride in crystal state (−794.9 ± 1.0 kJ/mol) were calculated according to the results obtained with the use of published data. Content Type Journal Article Category Short Communications Pages 886-888 DOI 10.1134/S0036024412050251 Authors A. S. Monaenkova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia L. A. Tiflova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Molecular masses of the complexes that form upon the reaction of (2- p Tolylindenyl) 2 ZrMe 2 with AlBu 3 i in toluene at room temperature were determined by means of electrospray mass spectrometry. It was determined that zirconium is arranged between two dimeric clusters with the monozirconium cation (L 2 ZrBu i + · HAlBu 3 i − ) 2 and dizirconium cation {[L 2 ZrBu i (μ-CH 3 )Bu i ZrL 2 ] + · HAlBu 3 i − } 2 in these complexes. Content Type Journal Article Category Short Communications Pages 875-877 DOI 10.1134/S003602441205010X Authors Z. M. Dzhabieva, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia S. V. Topilin, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia T. S. Dzhabiev, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The thermodynamic equilibrium in the carbon dioxide conversion of methane is studied by Gibbs energy minimization. The curves that represent the dependences of the degree of coke formation, the content of methane and carbon dioxide in syngas, and the syngas module on the CO 2 /CH 4 mole ratio in the initial mixture and on temperature at various pressures, are plotted. The regions in which the CO 2 /CH 4 mole ratio is optimal for carbon dioxide conversion and no coke formation occurs, and which are characterized by a minimal content of methane and carbon dioxide in syngas, are revealed. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 741-746 DOI 10.1134/S0036024412050305 Authors O. N. Protasov, United Research and Development Centre, Moscow, 119333 Russia N. A. Mamonov, United Research and Development Centre, Moscow, 119333 Russia M. N. Mikhailov, United Research and Development Centre, Moscow, 119333 Russia L. M. Kustov, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The water-dimethyl sulfoxide (DMSO) system was studied by means of static light scattering in the concentration range of 0 to 60 mol % DMSO at 20 and 50°C. In the concentration range of 10 mol % DMSO, an abnormal maximum of scattered light was detected, the intensity of which decreases with an increase of temperature. The formation of this maximum is related to hydrophobic effects in the system under study and the existence of an unattainable critical point of delayering. Temperature inversion of light scattering intensity was detected at ∼14 mol % DMSO; at higher concentrations of DMSO, the intensity at 50°C is notably higher than at 20°C (due to the increase in the concentration’s degree of fluctuation upon an increase in temperature); at 60 mol % DMSO, intensities of scattered light at 20 and 50°C almost coincide. The apparent molar volumes of DMSO in solutions were calculated from the published data on density in the temperature range of 5 to 50°C. The minima of these values from 10 to 15 mol % DMSO (i.e., in the range of the abnormal maximum of scattered light) were obtained. The manifestation of hydrophobic effects in aqueous solutions of amphiphilic molecules is explained using the example of the DMSO-H 2 O system. Content Type Journal Article Category Short Communications Pages 892-894 DOI 10.1134/S0036024412050317 Authors M. N. Rodnikova, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Yu. A. Zakharova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia I. A. Solonina, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia D. A. Sirotkin, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    A correlation is found between the proton spin-spin relaxation times in gold nanocomposites based on arabinogalactan in aqueous solutions and the maximum conducting layer thicknesses of films cast from solutions of composites. The obtained correlation is considered from the viewpoint of electrization’s effect on the mobility of macromolecules of the investigated polymer nanocomposites. The dependence of arabinogalactan mobility on the type of solvent (H 2 O or D 2 O) is established, and a conclusion is drawn as to the effect of the hydrogen bonds of arabinogalactan with solvent on polymer mobility in solutions. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 812-815 DOI 10.1134/S0036024412050263 Authors M. N. Nikolaeva, Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, 199004 Russia G. P. Aleksandrova, Favorsky Institute of Chemistry, Irkutsk, 664033 Russia A. A. Martynenkov, Institute of Macromolecular Compounds, Russian Academy of Sciences, St. Petersburg, 199004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Heterogeneous photocatalytic removal of Rhodamine-B (RhB) dye from liquid phase was done using mixed-phase nanocrystalline TiO 2 for enhancement of charge separation and UV-visible-light-driven photocatalysis capabilities. The mixed-phase nanocrystalline TiO 2 was characterized using various analytical techniques including XRD, TEM, UV-vis DRS and PL to investigate its phase composition and structure, nanocrystalline size distribution, band gap energy, and photoluminescence properties. The photocatalytic discoloration efficiency of mixed-phase nanocrystalline titania was explored by monitoring the decomposition of RhB dye in an aqueous solution. The results showed that the as-prepared mixed-phase nanocrystalline TiO 2 was excellent for degradation of RhB molecule, and the combination of crystal phase of anatase and rutile has great effect on decomposition of RhB. The kinetic studies demonstrate that the photocatalytic oxidation reaction followed a pseudo-first-order expression due to the evidence of linear correlation between ln( c/c 0 ) vs. reaction time t . Moreover, the aqueous RhB dye decomposition over the as-prepared mixed-phase nanocrystalline TiO 2 catalyst is controlled by RhB pre-adsorption. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 805-811 DOI 10.1134/S0036024412050081 Authors Dongfang Zhang, College of Science, Huazhong Agricultural University, Hongshan, 430070 P.R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    A method for the construction of additive models for calculations of the properties of substitution isomers of basis structures is described for the example of a series of X-substituted methylsilanes CH 3 − k X k -SiH 3 − l X l (where X = CH 3 , F, Cl, …, k, l = 0, 1, 2, 3). The method is based on similarity of subgraphs in graphs of several molecules and the arrangement of polygonal numbers (triangular, tetrahedral) of the Pascal triangle. Parameters taking into account multiple nonvalence interactions (-C-Si〈, 〉C-Si〈, …) through two atoms along the molecular chain of an X-substituted methylsilane (X = CH 3 ) were for the first time explicitly included in the calculation scheme. Taking these interactions into account allows us to completely differentiate all the structural isomers of certain molecules and obtain numerical parameter values for predicting properties P under consideration in various approximations. Numerical calculations of Δ f H g,298 K o were performed for 16 alkylsilanes (as X-substituted methylsilanes), including 7 compounds not studied experimentally. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 729-735 DOI 10.1134/S0036024412050275 Authors D. Yu. Nilov, Tver State University, Sadovyi per. 35, Tver, 170002 Russia V. M. Smolyakov, Tver State University, Sadovyi per. 35, Tver, 170002 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The temperature dependence of the heat capacity C p o = f ( T ) 2 of 2-ethylhexyl acrylate was studied in an adiabatic vacuum calorimeter over the temperature range 6–350 K. Measurement errors were mainly of 0.2%. Glass formation and vitreous state parameters were determined. An isothermic shell calorimeter with a static bomb was used to measure the energy of combustion of 2-ethylhexyl acrylate. The experimental data were used to calculate the standard thermodynamic functions C p o ( T ), H o ( T )- H o (0), S o ( T )- S o (0), and G o ( T )- H o (0) of the compound in the vitreous and liquid states over the temperature range from T → 0 to 350 K, the standard enthalpies of combustion Δ c H o , and the thermodynamic characteristics of formation Δ f H o , Δ f S o , and Δ f G o at 298.15 K and p = 0.1 MPa. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 747-751 DOI 10.1134/S0036024412050172 Authors T. G. Kulagina, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia Ya. S. Samosudova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia I. A. Letyanina, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia E. V. Sevast’yanov, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia N. N. Smirnova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia L. A. Smirnova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia A. E. Mochalova, Research Institute of Chemistry, Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 603600 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Ethambutol (EMB) is a bacteriostatic antimycobacterial drug prescribed to treat tuberculosis. It is bacteriostatic against actively growing TB bacilli. The density and viscosity of aqueous ethambutol hydrochloride solutions have been studied at 298.15, 301.15 and 304.15 K and at different concentrations (0.255, 0.168, 0.128, 0.087, 0.041, and 0.023 mol dm −3 ). The apparent molar volume of these solutions for different temperatures and concentrations was calculated from the density data. The relative viscosities of drug solutions have been analysed by Jones-Dole equation. The limiting apparent molar volumes have been evaluated for different temperatures. The different properties have been used to study structural properties, structure formation and breaking properties of drug and solute-solvent interactions in solutions. Content Type Journal Article Category Physical Chemistry of Solutions Pages 775-778 DOI 10.1134/S003602441205007X Authors S. D. Deosarkar, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India A. L. Puyad, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India T. M. Kalyankar, India School of Pharmacy, Swami Ramanand Teerth Marathwada University, Nanded, 431 606 MS, India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    It is shown by means of direct spectrophotometry in the UV and visible ranges that the only product of the O 3 reaction with Cl − (aq) in an acidic medium is molecular chlorine Cl 2 ; in solutions, it is in equilibrium with the complex ion Cl 3 − . It is found that the consumption of one ozone molecule corresponds to the formation of one chlorine molecule. The stoichiometric equation for the reaction is obtained. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 757-762 DOI 10.1134/S0036024412050202 Authors A. V. Levanov, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia I. V. Kuskov, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia E. E. Antipenko, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia V. V. Lunin, Faculty of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The solubility of fullerene C 60 in tetraline-carbon tetrachloride and tetraline-1,2-dichlorobenzene systems in all compositions of the mixed solvent are measured in the temperature range of 298.15–338.15 K. It is found that in a mixture of tetraline with 1,2-dichlorobenzene, the solubility of C 60 is considerably higher than in its pure components; in this case, solubility has a maximum in the range of lower temperatures and compositions of the mixture X trl = 0.3–0.5. It is established that C 60 forms crystal solvates with components of the mixed solvents. Enthalpies and temperatures of incongruent melting of the crystal solvates are determined by differential scanning calorimetry. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 715-719 DOI 10.1134/S0036024412050160 Authors A. M. Kolker, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia A. V. Kozlov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The behavior of crystalline tetraalkylammonium salts at 290–350 K was studied by differential scanning calorimetry. For tetraethyl- and tetrabutylammonium bromides (Et 4 NBr and Bu 4 NBr), the experimental heat capacities agreed well with the literature values. For tetrahexyl-, tetraheptyl-, and tetraoctylam-monium bromides (Hex 4 NBr, Hep 4 NBr, and Oct 4 NBr), phase transitions were found between crystal modifications whose characteristic temperatures depended significantly on the size of the cation. Empirical equations for the temperature dependences of the heat capacities of the salts within the ranges of homogeneous equilibrium phases were derived. Content Type Journal Article Category Short Communications Pages 878-880 DOI 10.1134/S0036024412050226 Authors N. G. Manin, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia A. V. Kustov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia O. A. Antonova, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Geometrical structures, Hammett constants, 1 H and 13 C chemical shift values, molecular electrostatic potential maps, and several thermodynamic parameters of α-acyloxy carboxamide derivatives ( 4a – o ) were calculated using HF and DFT/B3LYP methods with 6-31G( d ) basis set. The optimized structures were compared with analogous compound. The 1 H and 13 C NMR shielding tensors were computed with the Gauge-Independent Atomic Orbital (GIAO) method. Comparison of the experimental 1 H and 13 C NMR chemical shifts of 4a – o molecules with the theoretical data indicates good agreement. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 791-797 DOI 10.1134/S0036024412050111 Authors Esmail Vessally, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran Ladan Edjlali, Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran Maryam Saber, Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran Soma Aryana, Payame Noor University, Zanjan, Iran Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Experimental values of the mean polarizability of molecules, , and components of the Lorentz tensor, L j , in the nematic and smectic A phases are obtained for a homologous series of n -alkyl- p -(4-ethoxybenzylideneamino)-α-methylcinnamates. Dependences of the and L j values on the mesophase temperature, the orientational order parameter S of molecules, and the number n in the homologous series are revealed. The quadratic dependence of ( S ) in the nematic and smectic phases is established that is invariant with respect to the nematic-smectic A transition. Polarizability densities of the molecular core and the alkyl chain are found from the monotone decreasing dependence ( n )/ v (where v is volume per one molecule) in the smectic phase. The presence (or absence) of the odd-even alternation of L j ( n ) in the nematic (smectic) phase is shown. A monotone decrease in the Lorentz tensor anisotropy L with an increase in n is revealed in the smectic phase, and limiting values L j ( n → ∞) are determined. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 720-728 DOI 10.1134/S0036024412050044 Authors E. M. Aver’yanov, Kirenskiy Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The possibility of the formation of the H 2 O 2 +· cation-radical was determined according to the data from nonempirical calculations for liquid trifluoroacetic acid, which forms a hydroperoxide radical after deprotonation. A catalytic cycle was obtained in which CF 3 COOH serves as a catalyst in the oxidation of a substrate by dissolved molecular oxygen. Content Type Journal Article Category Short Communications Pages 889-891 DOI 10.1134/S0036024412050342 Authors M. V. Vishnetskaya, Gubkin State University of Petroleum and Gas, Moscow, 119991 Russia M. S. Ivanova, Gubkin State University of Petroleum and Gas, Moscow, 119991 Russia V. N. Solkan, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia G. M. Zhidomirov, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, 119991 Russia M. Ya. Mel’nikov, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The mechanism of the reaction of osmium atom with acetaldehyde has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ sdd /6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH 3 CHO-metal complex followed by C-C, aldehyde C-H, C-O, and methyl C-H activation. These reactions can lead to four different products (HOsCH 3 + CO, OsCO + CH 4 , OsCOCH 3 + H, and OsO + C 2 H 4 ). The minimum energy reaction path is found to involve the spin inversion in the initial reaction step. This potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 798-804 DOI 10.1134/S0036024412050135 Authors Guo-Liang Dai, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Chuan-Feng Wang, School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000 China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    In previous work, it was found that the bovine serum albumin (BSA) could obviously be damaged by nano-sized TiO 2 powder as a sonocatalyst under ultrasonic irradiation. In this work, metronidazole (MTZ) was adopted as a sensitizer to intensify the damage of BSA molecules. It was found that the damage degree of BSA molecules in the presence of MTZ was more serious than in the absence of MTZ. That is, under ultrasonic irradiation combined with nano-sized TiO 2 powder, the addition of MTZ could remarkably aggravate the damage to BSA molecules. Meanwhile, the damage degree was also affected by some influence factors, such as ultrasonic irradiation time, ultrasonic irradiation power, MTZ concentration, solution acidity, ionic strength and solution temperature. In addition, the damage site of BSA molecules was also estimated by synchronous fluorescence spectra. It was found that the damage site of BSA molecules was mainly at tyrosine (Tyr) residue. Content Type Journal Article Category Photochemistry and Magnetochemistry Pages 867-874 DOI 10.1134/S0036024412050366 Authors J. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Z. G. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China X. D. Jin, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. W. Guo, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China J. Q. Gao, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China K. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China B. X. Wang, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Y. Li, College of Chemistry, Liaoning University, Shenyang, 110036 P. R. China Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The thermodynamics of vaporization of Ni(saloph), Cu(saloph), Zn(saloph), and Zn(salen) complexes are studied by Knudsen effusion method with mass spectrometric control of the vapor composition. It is noted that in the mass spectra of Zn(saloph) and Zn(salen), there are low-intensity peaks corresponding to ions of dimer. The effect of the nature of a metal and a ligand on the behavior of fragmentation of the complexes during their ionization with electrons is discussed. The enthalpies of sublimation, Δ H s ○ ( T ), are calculated by second law of thermodynamics: Ni(saloph) (502–578 K), 163 ± 1 kJ/mol; Cu(saloph) (475–550 K), 162 ± 1 kJ/mol; Zn(saloph) (571–637 K), 176 ± 4 kJ/mol; Zn(salen) (568–634 K), 169 ± 2 kJ/mol. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 816-824 DOI 10.1134/S0036024412050330 Authors N. V. Tverdova, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia E. D. Pelevina, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia A. V. Krasnov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia Yu. A. Zhabanov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia G. V. Girichev, Ivanovo State University of Chemistry and Technology, Ivanovo, 153460 Russia N. P. Kuzmina, Department of Chemistry, Moscow State University, Moscow, 119991 Russia O. V. Kotova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The embedded atom model (EAM) potentials of liquid gallium, lead, and bismuth calculated by the author using the Schommers algorithm were refined and written in a unified analytic form more convenient for applications. Pair contributions to EAM potentials are described by piecewise continuous functions. The form of EAM potentials admits the transition to a high-density state characteristic of shock compression. Series of models of these liquid metals were constructed by the molecular dynamics method at temperatures up to 1500 (Zn), 3000 (Ga, Pb), and 1800 K (Bi). For all the metals, close agreement with experiment was obtained over the whole temperature range for density, structure, bulk compression modulus, and self-diffusion coefficient. The standard deviations of model pair correlation functions (PCF) from the diffraction PCFs of gallium and lead were on the order of 0.01. As distinct from alkali metals, the calculated energy of gallium and lead models was close to actual energy over the whole temperature range, and excess electronic heat conductivity was almost unobservable. With bismuth, agreement with experiment for energy and structural characteristics was noticeably worse, which shows that the embedded atom model is less applicable to bismuth. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 779-790 DOI 10.1134/S0036024412050056 Authors D. K. Belashchenko, National University of Science and Technology “Moscow Institute of Steel and Alloys,”, Leninskii pr. 4, Moscow, 117936 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Lycopene antioxidant activity in the presence of two different mixtures of phospholipids in hexane solution, under continuous regime of UV-irradiation from three different ranges (UV-A, UV-B, and UV-C) has been evaluated in this work. Lycopene expected role was to control lipid peroxidation, by scavenging free radicals generated by UV-irradiation, in the presence and in the absence of selected photosensitizer, benzophenone. This work shows that lycopene undergoes to UV-induced destruction (bleaching), highly dependent on the incident photons energy input, more expressed in the presence than in the absence of benzophenone. The further increase (“excess”) of its bleaching is undoubtedly related to the further increase of its antioxidant activity in the presence of benzophenone, having the same cause: increase of (phospholipids peroxidation) chain-breaking activities. Content Type Journal Article Category Chemical Kinetics and Catalysis Pages 763-774 DOI 10.1134/S0036024412050093 Authors Dragan Cvetković, Faculty of Technology, University of Niš, Leskovac, 16000 Serbia Dejan Marković, Faculty of Technology, University of Niš, Leskovac, 16000 Serbia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    The structure of aqua complexes of alkali metal ions Me + (H 2 O) n , n = 1−6, where Me is Li, Na, K, Rb, and Cs, and complexes of 2,6-dimethylphenolate anion (CH 3 ) 2 PhO − selected as a model of the elementary unit of phenol-formaldehyde ion exchanger with hydrated alkali metal cations Me + (H 2 O) n , n = 0−5, was studied by the density functional method. The energies of successive hydration of the cations and the energies of binding of alkali metal hydrated cations with (CH 3 ) 2 PhO − depending on the number of water molecules n were calculated. It was shown that the dimethylphenolate ion did not have specific selectivity with respect to cesium and rubidium ions. The energies of hydration and the energies of binding of alkali metal cations with (CH 3 ) 2 PhO − decreased in the series Li + 〉 Na + 〉 K + 〉 Rb + 〉 Cs + as n increased. The conclusion was drawn that the reason for selectivity of phenol-formaldehyde and other phenol compounds with respect to cesium and rubidium ions was the predomination of the ion dehydration stage in the transfer from an aqueous solution to the phenol phase compared with the stage of binding with ion exchange groups. Content Type Journal Article Category Physical Chemistry of Separation Processes: Chromatography Pages 860-866 DOI 10.1134/S0036024412050159 Authors S. I. Kargov, Department of Chemistry, Moscow State University, Moscow, Russia L. A. Shelkovnikova, Department of Chemistry, Moscow State University, Moscow, Russia V. A. Ivanov, Department of Chemistry, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Theoretical calculations of solvation contribution to hole energy in a polynucleotide chain give very low hole mobility values at zero temperature, μ 〈 10 −3 cm 2 /(V s). We calculated hole mobility at physiological temperature for the Poly G/Poly C DNA duplex, which gave substantially larger mobility values. Mobility over the temperature range 20–400 K was calculated. Taking stacking interaction into account substantially increased hole mobility. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 832-836 DOI 10.1134/S0036024412050196 Authors V. D. Lakhno, Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow oblast, Russia N. S. Fialko, Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow oblast, Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    Heat effects of the dissolution of hematoporphyrin tetramethyl ether are measured on a variable-temperature calorimeter for the first time in N,N-dimethylformamide and octanol-1 in the temperature range of 298 to 318 K. Standard enthalpies and heat capacities of dissolution of bioligand are calculated and compared to data obtained earlier for deuteroporphyrin dimethyl ether and ethyl acetate. Partial molar heat capacities of hematoporhyrin are determined at infinite dilution using data from differential scanning calorimetry. Content Type Journal Article Category Short Communications Pages 895-897 DOI 10.1134/S0036024412050184 Authors A. V. Kustov, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia N. L. Smirnova, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia M. B. Berezin, Institute of Chemistry of Solutions, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    It is shown that at a temperature of 295 K, phenol groups of phenol formaldehyde sorbents are characterized by the value p K ∼ 13.0–13.7. It is found that raising the temperature to 343 K reduces the p K value by one. It is concluded that the reason for the lower acidity of phenol formaldehyde sorbents relative to phenol in an aqueous solution is the smaller amount of firmly bound water. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 825-831 DOI 10.1134/S0036024412050329 Authors L. A. Shelkovnikova, Department of Chemistry, Moscow State University, Moscow, 119991 Russia O. T. Gavlina, Department of Chemistry, Moscow State University, Moscow, 119991 Russia D. E. Vitkina, Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 127412 Russia E. I. Shkol’nikov, Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 127412 Russia V. A. Ivanov Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 5

Description:    An all-quartz oscillating-disk viscometer of very high precision was used to determine the temperature dependence of the viscosities of carbon monoxide and nitrogen at low densities. The measurements were based on a single calibration at room temperature with a value theoretically calculated on the basis of an accurate ab initio pair potential for helium and the kinetic theory of dilute monatomic gases. The uncertainty of the experimental data is conservatively estimated to be ±0.15% at room temperature increasing to ±0.20% at the highest temperature of 682 K. The new data are compared with values recommended by the National Institute of Standards and Technology in the framework of its Standard Reference Data Program REFPROP as well as with experimental data from the literature. Whereas the REFPROP values for nitrogen can be considered as reference values, the new experimental data for carbon monoxide are up to 2% higher than the REFPROP values and should be taken into consideration for a new correlation. The temperature dependence of the viscosities calculated theoretically using ab initio intermolecular potential energy hypersurfaces for carbon monoxide and nitrogen and the kinetic theory of dilute molecular gases should be used for extrapolating the viscosity correlations of both gases to low and high temperatures. In addition, the viscosity ratio of carbon monoxide to nitrogen is investigated with the purpose to establish an improved correlation for carbon monoxide. Content Type Journal Article Pages 1-17 DOI 10.1007/s10765-012-1185-1 Authors Eckhard Vogel, Institut für Chemie, Universität Rostock, 18059 Rostock, Germany Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The ionic and electronic properties of liquid Al and Ga metals and Al 1- x Ga x alloys have been investigated self-consistently. Partial structure factors have been calculated from the solution of the Ornstein–Zernike equation with the hybridized mean spherical approximation closure, and the transferable electron–ion potential of Fiolhais et al. has been used as the input pseudopotential. Two different formulas are used in the electrical resistivity calculation, namely, the Faber–Ziman formula and the modified Ziman’s formula suggested by Ferraz–March. The results are compared with each other and experimental values. Content Type Journal Article Pages 1-12 DOI 10.1007/s10765-012-1186-0 Authors Ş. Korkmaz, Department of Physics, Eskişehir Osmangazi University, 26480 Eskişehir, Turkey S. D. Korkmaz, Department of Elementary Science Education, Eskişehir Osmangazi University, 26480 Eskişehir, Turkey Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    The measured mineral composition data (XRD/XRF) of 40 Canadian soils were modeled for the presence of quartz as a function of soil texture. Preliminary modeling revealed a lack of strict correlation between quartz content and mass fraction of sand. For that reason, the occurrence of quartz content was modeled as dependent on a combined fraction of sand and silt, which produced an improved correlation for all tested soils. Then, all soils were modeled separately for five assigned provinces/regions of Canada and strong correlations of quartz versus combined sand and silt fractions were obtained. Estimates of quartz content and an average thermal conductivity of other minerals were also obtained by the reverse analysis of the weighted geometric mean model applied to the experimental thermal conductivity data of saturated soils. In general, quartz estimates followed XRD/XRF data sufficiently well. The thermal conductivity of the remaining soil minerals was about 2.13 W · m −1 · K −1 on average and did not depend on the soil texture. Content Type Journal Article Pages 1-21 DOI 10.1007/s10765-012-1184-2 Authors V. R. Tarnawski, Saint Mary’s University, 923 Robie St., Halifax, B3H 3C3 Canada M. L. McCombie, Saint Mary’s University, 923 Robie St., Halifax, B3H 3C3 Canada W. H. Leong, Ryerson University, 350 Victoria Street, Toronto, ON M5B 2K3, Canada B. Wagner, Bavarian Environment Agency, Hans-Högn-Straße 12, 95030 Hof/Saale, Germany T. Momose, Bavarian Environment Agency, Hans-Högn-Straße 12, 95030 Hof/Saale, Germany J. Schönenberger, Bavarian Environment Agency, Leopoldstraße 30, 95615 Marktredwitz, Germany Journal International Journal of Thermophysics Online ISSN 1572-9567 Print ISSN 0195-928X

Description:    Using data on the calorimetry of evaporation and the temperature dependence of vapor pressure, we establish that an equimolecular solution dimethylzinc-dimethylselenium acts as a single-component system in the temperature interval of 273–346 K in the liquid phase and dissociates into its constituents in transitioning to the gas phase. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 1500-1506 DOI 10.1134/S003602441210010X Authors S. I. Gerasimchuk, Lviv Polytechnic National University, Lviv, 79005 Ukraine Yu. P. Pavlovskii, Lviv Polytechnic National University, Lviv, 79005 Ukraine Yu. Ya. Van-Chin-Syan, Lviv Polytechnic National University, Lviv, 79005 Ukraine Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Micromesoporous samples of SiO 2 were synthesized by the sol-gel method using tetraethoxysilane as a starting reagent and 1–5 wt % cetylpyridinium chloride as a template under the conditions of preadsorption of colloid silica by polyethyleneglycol macromolecules. The adsorption and texture of the samples were studied by the low-temperature nitrogen adsorption-desorption technique. Preadsorption of silica sol was shown to affect the adsorption and capillary-condensation properties of silica. The surface area and the volume of mesopores increased at cetylpyridinium concentrations higher than 1 wt %. The micropore volume increased to a maximum. The capillary-condensation hysteresis loop of H4 type transformed into an H3 loop according to the IUPAC classification. Content Type Journal Article Category Physical Chemistry of Surface Phenomena Pages 1618-1622 DOI 10.1134/S0036024412100147 Authors T. F. Kuznetsova, Institute of General and Inorganic Chemistry, Belarus National Academy of Sciences, Minsk, Belarus A. I. Rat’ko, Institute of General and Inorganic Chemistry, Belarus National Academy of Sciences, Minsk, Belarus S. I. Eremenko, Institute of General and Inorganic Chemistry, Belarus National Academy of Sciences, Minsk, Belarus Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The results from studying the adsorption of blood plasma components (e.g., protein, triglycerides, cholesterol, and lipoproteins of low and high density) using silica gels modified with fullerene molecules (in the form of C 60 or the hydroxylated form of C 60 (OH) x ) and subjected to hydration (or, alternatively, dehydration) are presented. The conditions for preparing adsorbents that allow us to control the adsorption capacity of silica gel and the selectivity of adsorption toward the components of blood plasma, are revealed. The nature and strength of the interactions of the introduced components (fullerene molecules and water) with functional groups on the silica surface are studied by means of solid state NMR spectroscopy (NMR-SS). Conclusions regarding the nature of the centers that control adsorption are drawn on the basis of NMR-SS spectra in combination with direct measurements of adsorption. The interaction of the oxygen of the hydroxyl group of silica gel with fullerene, leading to the formation of electron-donor complexes of C 60 -H, C 60 -OH, or C 60 -OSi type, is demonstrated by the observed changes in the NMR-SS spectra of silica gels in the presence of fullerene. Content Type Journal Article Category Physical Chemistry of Nanoclusters and Nanomaterials Pages 1583-1587 DOI 10.1134/S0036024412100172 Authors E. Yu. Melenevskaya, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia M. V. Mokeev, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia K. V. Nasonova, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia N. G. Podosenova, Institute of Analytical Instrumentation, St. Petersburg, 190103 Russia L. V. Sharonova, Ioffe Physicotechnical Institute, St. Petersburg, 194021 Russia A. V. Gribanov, Institute of Macromolecular Compounds, St. Petersburg, 199004 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The enthalpies of dissolution of dopamine hydrochloride (H 2 Dop · HCl) in water-ethanol solvents containing from 0 to 0.8 mole fraction of ethanol are measured by calorimetry at 298.15 K. Standard enthalpies of transfer (Δ tr H ∘ ) for the molecular (H 2 Dop) and cationic (H 3 Dop + ) forms of dopamine from water into binary solvents are calculated from the obtained data. The enthalpies of transfer of H 3 Dop + cation are determined from the enthalpies of dissolution of H 2 Dop · HCl using the familiar method of separating the molar quantities into ionic contributions (Ph 4 P + = BPh 4 − ), and by an original alternative procedure. The effect of the composition of the binary solvent on the solvation of dopamine is considered. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1537-1541 DOI 10.1134/S0036024412100251 Authors V. N. Vandyshev, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. F. Ledenkov, Ivanovo State University of Chemistry and Technology, Ivanovo, 153000 Russia A. S. Molchanov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Thermodynamic characteristics of complex formation of silver (I) with crown ether 18C6 are determined by polythermal potentiometry in the temperature range of 15–35°C. The applicability of the regression analysis of experimental data is demonstrated, with allowance for the mutual compensation of the temperature effect on the enthalpy and entropy contributions to the Gibbs energy of complexation. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1533-1536 DOI 10.1134/S0036024412100032 Authors V. I. Belevantsev, Nikolaev Institute of Inorganic Chemistry, Novosibirsk, 630090 Russia A. M. Robov, Siberian State Technological University, Krasnoyarsk, 660049 Russia V. A. Fedorov, Siberian State Technological University, Krasnoyarsk, 660049 Russia L. S. Batalina, Siberian State Technological University, Krasnoyarsk, 660049 Russia M. A. Kovaleva, Siberian State Technological University, Krasnoyarsk, 660049 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    Solubility in a ternary fullerenol-d-NaCl-H 2 O system is studied at 25°C with the use of isothermal saturation. It is established that the solubility diagram is composed of two branches that are responsible for the crystallization of fullerenol-d crystallohydrate and anhydrous sodium chloride, and it contains one invariant eutonic-type point that corresponds to cosaturation by the above two solid phases. The so-called salting-out effect was observed on the branch of the crystallization of fullerenol-d, while salting in was observed on the branch of the crystallization of sodium chloride. Content Type Journal Article Category Short Communications Pages 1636-1638 DOI 10.1134/S0036024412100226 Authors K. N. Semenov, St. Petersburg State University, St. Petersburg, 199034 Russia N. A. Charykov, ZAO Innovations of Leningrad Institutes and Enterprises, St. Petersburg, 197022 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    It is established that the structure of the hydrophilic part of surfactant molecules affects the solubility of oxygen in alkali solutions: the presence of anionic groups lowers the solvation ability of the system, and the presence of alcoholic hydroxyls raises the sorption capacity of solutions. An original method is proposed for experimental estimation of the concentration of surfactants in alkaline solutions at the gas-liquid interface. Content Type Journal Article Category Physical Chemistry of Solutions Pages 1512-1514 DOI 10.1134/S0036024412090129 Authors O. A. Skobeleva, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. V. Aleeva, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia S. A. Koksharov, Krestov Institute of Solution Chemistry, Russian Academy of Sciences, Ivanovo, 153045 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The density, viscosity and ultrasonic velocity of some substituted pyrazoles viz. 5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4-benzoylpyrazol, 5-(2-hydroxyphenyl)-3-(3-nitrophenyl)-4-(3-pyridinoyl)-pyrazol, 5-(2-hydroxyphenyl)-3-(3-nitrophenyl)-4-benzoylpyrazol and 5-(2-hydroxyphenyl)-3-phenyl-4-(3-pyridinoyl)-pyrazole have been measured in 70: 30 (vol/vol) acetone-water mixture at 298, 303, 308, and 313 K for 0.01 mol dm −3 concentration of pyrazoles. The acoustical parameters such as adiabatic compressibility (β s ), relative association ( R A ), specific acoustic impedance ( Z ), apparent molar volume (ϕ v ), apparent molar adiabatic compressibility (ϕ K ), and intermolecular free length ( L f ) were calculated from the experimental densities and velocities. The changes in acoustical properties have been used to interpret the molecular interactions in solutions. The activation energies of viscous flow of pyrazole solutions were determined from the data of viscosity at different temperature. Content Type Journal Article Category Chemical Thermodynamics and Thermochemistry Pages 1507-1511 DOI 10.1134/S0036024412100068 Authors S. D. Deosarkar, School of Chemical Sciences, Swami Ramanand Teerth Marathwada University, Nanded, 31 606 MS, India Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10

Description:    The complexing of palladium(II) with two biological active reagents: glycine (Gly, HA) and 1-aminoethylidene-1,1-diphosphonic acid (AEDP, H 4 L) at concentrations of chloride ions (0.15 mol/L) corresponding to physiological levels is studied by means of spectrophotometry, pH potentiometry, and 31 P NMR spectroscopy. The formation constants for mixed complexes with compositions of [PdH 2 LA] − (logβ = 43.7) and [PdHLA] 2− (logβ = 39.05) are determined. The both ligands are found to be coordinated to palladium(II) in a bidentant-cyclic manner: through amine nitrogen and the oxygen atom of the carboxyl group (in the case of Gly), or through the phosphonic group (in the case of AEDP). A diagram of the distribution of equilibrium concentrations of the complexes depending on pH is calculated for the system K 2 [PdCl 4 ]: Gly: AEDP = 1: 1: 1. It is demonstrated that there are complexes with compositions of [PdHLA] 2− , [PdA 2 ], and [Pd(HL) 2 ] 4− in solutions with C Cl - = 0.15 mol / L and pH 6–7. Content Type Journal Article Category Structure of Matter and Quantum Chemistry Pages 1570-1576 DOI 10.1134/S0036024412100123 Authors A. N. Kozachkova, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine N. V. Tsaryk, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine A. V. Dudko, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine V. I. Pekhnyo, Vernadsky Institute of General and Inorganic Chemistry, National Academy of Sciences of Ukraine, Kiev, 03680 Ukraine V. V. Trachevsky, Kurdjumov Institute of Metal Physics, Kiev, 03142 Ukraine A. B. Rozhenko, Institute of Organic Chemistry, Kiev, 02660 Ukraine V. M. Novotortsev, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia I. L. Eremenko, Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, 117901 Russia Journal Russian Journal of Physical Chemistry A, Focus on Chemistry Online ISSN 1531-863X Print ISSN 0036-0244 Journal Volume Volume 86 Journal Issue Volume 86, Number 10