ALBERT

Description:    Natural asphaltite and the products of its conversion in supercritical water (400°C, 40 MPa) are comparatively analyzed using a complex of methods, including analyses of elemental and component compositions, pyrolytic and X-ray diffraction analyses, spectrophotometry, IR and EPR spectroscopy, and gas chromatography/mass spectrometry. It is demonstrated that the asphaltite conversion under the indicated conditions results in the formation of various products, such as gases, carbene-carboids, as well as heavy, highly resinous, and sulfur-rich petroleums. The yields of the conversion products are roughly identical. The obtained petroleum and carbene-carboids are characterized by lower sulfur and oxygen contents and a higher content of nitrogen and paramagnetic centers as compared to the initial asphaltite. Components of the same names (oils, resins, and asphaltenes) composing petroleum and asphaltite noticeably differ by the content of heteroatoms (elemental analysis), as well as aromatic and carbonyl-containing structural fragments (IR spectroscopy). The analysis of molecular compositions of hydrocarbon and heteroorganic compounds present in oils of the obtained petroleum attests to the fact that the compositions of nearly all classes of compounds substantially differ from those present in the initial asphaltite; among other reasons, due to the emergence of new compounds. The revealed differences are mainly caused by the generation of such compounds upon thermal destruction of resin-asphaltene substances in which they were present in a bound state. The prolongation of the process from 0.5 to 1 h results in noticeable changes both in the yields of the main products and in the compositions of most compounds analyzed. Content Type Journal Article Pages 1195-1208 DOI 10.1134/S1990793111080021 Authors V. R. Antipenko, Institute of Petroleum Chemistry, Siberian Branch, Russian Academy of Sciences, Tomsk, Russia I. V. Goncharov, Engineering Research Institute of Petroleum and Gas, Tomsk, Russia Yu. V. Rokosov, Institute of Coal Chemistry and Chemical Material Science, Siberian Branch, Russian Academy of Sciences, Kemerovo, Russia L. S. Borisova, Trofimuk Institute of Petroleum Geology and Geophysics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 8

Description:    The inverse problem for nonstationary powder combustion in a half-closed volume is considered. A transient was initiated by the abrupt change of the nozzle section. Experiments measured the time dependence of the pressure in a combustion chamber at various ratios of the initial and final nozzle sections. Comparison of the experimental data and the results from solving the direct problem allows one to solve the inverse problem, in other words, to obtain defined information of the characteristics of a combustion chamber, i.e., the characteristic time of chamber evacuation and the powder, i.e., the effective thermal diffusivity. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 991-996 DOI 10.1134/S199079311106025X Authors B. V. Novozhilov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 117977 Russia V. N. Marshakov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 117977 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 6

Description:    Wave functions obtained employing a standard complex Hamiltonian matrix diagonalization procedure are square-integrable and therefore cannot accurately describe the asymptotic character of resonance solutions of the Schrödinger equation. The nature of this approximation is investigated by means of explicit calculations which are based on diabatic RKR potentials for the B 1 Σ + — D′ 1 Σ + vibronic resonance states of the CO molecule. It is shown that expanding the basis of complex harmonic oscillator fuctions gradually improves the description of the exact resonance wave functions out to ever larger internuclear distances on the real axis before they take on artificial bound-state characteristics due to the square-integrable character of the basis functions. In order to solve the diagonalization problems for as many as 500 such basis functions, it proves necessary to employ specialized numerical techniques such as Gauss-Hermite quadrature to evaluate the required Hamiltonian matrix elements. Content Type Journal Article Category Chemical Physics of Atmospheric Phenomena Pages 907-914 DOI 10.1134/S1990793111060042 Authors R. J. Buenker, Bergische universität Wuppertal, Wuppertal, Germany Y. Li, Bergische universität Wuppertal, Wuppertal, Germany H. -P. Liebermann, Bergische universität Wuppertal, Wuppertal, Germany M. Honigmann, Bergische universität Wuppertal, Wuppertal, Germany Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 6

Description:    A semiempirical method of analysis of quasi-molecular terms in conjunction with experimental potentials of interaction of Hg(6( 3 P 1 )) atoms with Ar, Kr, and Xe atoms are used to obtain the Hg(6 3 P 2 )-Ar, Kr, Xe interaction potential, which are applied to calculating the radiative lifetimes of the v ′1( 3 P 2 ) states of the HgAr, HgKr, and HgXe molecules and the probabilities of the v ′1( 3 P 2 )− v ″0 + ( 1 S 0 ) transitions. Content Type Journal Article Category Chemical Physics of Atmospheric Phenomena Pages 946-951 DOI 10.1134/S1990793111060030 Authors O. S. Alekseeva, Baltic State Technical University “VOENMEKH”, St. Petersburg, Russia A. Z. Devdariani, Institute of Physics, St. Petersburg State University, Peterhof, Russia A. L. Zagrebin, Institute of Physics, St. Petersburg State University, Peterhof, Russia M. G. Lednev, Baltic State Technical University “VOENMEKH”, St. Petersburg, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 6

Description:    The chirooptical properties of a number of compounds in a variety of achiral solvents are studied. The results are interpreted within the framework of the standard model of chiral molecules. It is demonstrated that, with increasing concentration, chiral aggregates emerge, up to the formation of a macrophase (strings), which radically changes the chirooptical characteristics of the solution. Content Type Journal Article Category Structure of Chemical Compounds. Spectroscopy Pages 341-347 DOI 10.1134/S1990793112050107 Authors S. V. Stovbun, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. M. Zanin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia D. S. Skorobogat’ko, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. A. Skoblin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Ya. A. Litvin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. I. Mikhailov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia O. N. Krutius, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia R. G. Kostyanovskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    A theoretical study of the orientation of product rotational angular momenta for two chemical reaction channels: F + HD( ν r = 0, j r = 0) → HF( ν , j ) + D and F + HD( ν r = 0, j r = 0) → DF( ν, j ) + H at a E coll = 78.54 meV collision energy was performed. Angular momentum orientation was described on the basis of irreducible tensor operators (state multipoles) expressed through anisotropy transfer coefficients, which contained quantum-mechanical scattering T matrices determined on the basis of exact solutions to quantum scattering equations obtained using the hyperquantization algorithm. The possibility of the existence of substantial orientation of the angular momentum of reaction products j in the direction perpendicular to the scattering plane was demonstrated. The dependences of differential reaction cross sections and state multi-poles on the ν and j quantum numbers were calculated and analyzed. A experimental scheme based on the multiphoton ionization method was suggested. The scheme can be used to detect predicted reaction product angular momentum orientation. Content Type Journal Article Category Elementary Physicochemical Processes Pages 333-340 DOI 10.1134/S1990793112050065 Authors M. B. Krasil’nikov, Ioffe Physical-Technical Institute, Russian Academy of Sciences, ul. Politekhnicheskaya 26, St. Petersburg, 194021 Russia O. S. Vasyutinskii, Ioffe Physical-Technical Institute, Russian Academy of Sciences, ul. Politekhnicheskaya 26, St. Petersburg, 194021 Russia D. De Fazio, Instituto di Metodologie Inorganiche dei Plasmi, CNR, Sez de Roma, 00016 Rome, Italy S. Cavalli, Dipartamento di Chimica dell’Universita, 06123 Perugia, Italy V. Aquilanti, Dipartamento di Chimica dell’Universita, 06123 Perugia, Italy Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    Powder blends of low-density polyethylene with cellulose and ethylcellulose were obtained under high-temperature shear deformation conditions in a rotor disperser at various initial reagent ratios. The composition of powder fractions was shown to be identical to the initial blend composition, which was evidence that the compositions obtained were homogeneous. Comparative studies of the structure of the initial and produced powder blends and mechanical characteristics of films obtained from them were determined by the X-ray method. Thermogravimetric analysis was used to study thermal destruction of individual polymers and their compositions. The effective kinetic parameters were calculated and used to suggest a model of diffusion-controlled polymer decomposition. The addition of polyethylene oxide was found to increase biodegradability of compositions based on cellulose. It therefore contributed to broadening of the applicability range of materials based on them. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 416-424 DOI 10.1134/S1990793112060048 Authors S. Z. Rogovina, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia S. M. Lomakin, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 117977 Russia K. V. Aleksanyan, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia E. V. Prut, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    Organic Fiber Reinforced Plastics (OFRP) based on aramid fibers are as a rule used in constructions working under extremal conditions. In view of this, the possibility of increasing the resistance of OFRP to destruction by modifying matrices with thermoplastic polymers and carbon nanotubes (CNTs) offers much promise. In this work, we present the results obtained in a study of the properties of OFRP based on Rusar fibers and epoxy matrices containing either CNTs or a thermoplastic (PSK-1 polysulfone) or both these components simultaneously. The data obtained substantiate the possibility of using epoxypolysulfone matrices for the preparation of wound composites. This modification noticeably increases crack and impact resistance of OFRP based on aramid fibers without decreasing the glass transition temperature, as when matrices are plasticized by rubber and active diluents. The strongest effect of polysulfone introduced into an epoxy matrix is observed at a large (20 wt %) content of PSK-1. The modification of epoxypolysulfone matrices by CNTs also increases the shear strength of OFRP and almost does not change the fracture toughness and compression strength. The introduction of CNTs into epoxy matrices is less effective and can increase crack growth resistance of OFRP by approximately 30% only at a large (1%) content of CNTs. Small CNT admixtures (0.3–0.6%) do not influence the fracture toughness. Possible mechanisms of the changes observed are considered. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 425-432 DOI 10.1134/S199079311206005X Authors V. I. Solodilov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia R. A. Korokhin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Yu. A. Gorbatkina, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia A. M. Kuperman, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    It is shown that some amphiphilic polymers (AP), including, polyvinylpyrrolidone (PVP), which exhibit no their own photochemical activity, can increase the activity of porphyrin photosensitizers (PPS), the most effective and nontoxic types of dyes for photodynamic action on tumor cells. It is also shown that, under the model conditions of tryptophan photooxidation, addition of amphiphilic polymers increases the activity of carborane-substituted tetra(fluorophenyl)porphyrins, Photoditazine, and dimegin. According to NMR and fluorescence spectroscopy data, this phenomenon, known as polymer effect, is probably associated with the formation of AP-PPS complexes, a factor that prevents the aggregation of PPS, normally occurring in aqueous solutions, thereby enhancing the photosensitizing activity of PPS. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 433-440 DOI 10.1134/S1990793112060061 Authors A. B. Solov’eva, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia N. A. Aksenova, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia N. N. Glagolev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia N. S. Melik-Nubarov, Moscow State University, Moscow, Russia A. V. Ivanov, Blokhin Russian Cancer Research Center, Russian Academy of Medical Sciences, Moscow, Russia V. I. Volkov, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia A. V. Chernyak, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The initiation of detonation in pressed finely dispersed explosives by a high-voltage electric discharge is studied. It is shown that this type of initiation can be greatly simplified by adding to the explosive metal (conductive) additives with a high specific heat capacity and thermal conductivity. It is established that the parameters of the initiating electric discharge depend on the fractal structure of the nanocrystalline explosive. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 390-396 DOI 10.1134/S199079311205003X Authors V. A. Bragin, Research Institute “Poisk”, Murino, Leningradskaya oblast, Russia S. A. Dushenok, Special Design Bureau “Tekhnolog”, St. Petersburg, Russia V. G. Kulikov, Special Design Bureau “Tekhnolog”, St. Petersburg, Russia G. G. Savenkov, Research Institute “Poisk”, Murino, Leningradskaya oblast, Russia G. V. Semashkin, Special Design Bureau “Tekhnolog”, St. Petersburg, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The pressure at the front and the pressure impulse of blast waves generated in a cylindrical tube by the expanding products of the nonideal detonation of low-porosity charges prepared by pressing of fine-grained powders of aluminum, Teflon, and RDX were measured. The measured parameters are compared to the same parameters of blast waves produced by the detonation of TNT charges of identical mass. The relative quantities were used to evaluate the effectiveness of blast waves with respect to those generated by TNT. Mixed compositions differing in the shape (brand) of the aluminum powder particles and the ratio between the components at 30% RDX are studied. It is shown that, for the investigated compositions, the pressure at the leading front of the wave exceeds the pressure achieved during TNT explosion on average by 10–30%, almost independently of the distance traveled along the tube in the range from 0.8 to 3.8 m. The dependence of the wave amplitude on the particle shape and aluminum content was weak. In the same range of distances, the relative pulse pressure increases strongly, from 0.5 to 2.1 and higher, mainly due to an increase in the width of the wave. This result is of interest from the point of view of achieving a high pressure impulse of the blast wave in an area remote from the charge. The obtained data suggest that RDX mainly reacts in the detonation wave, with the chemical transformation of Teflon and aluminum in the detonation wave and near-to-charge zone occurring, if at all, to a small extent. On the contrary, as the blast wave front moves through the channel, the burning of aluminum in the fluoride formed during the decomposition of Teflon provides an appreciable support to the blast wave, causing a significant increase in the pressure impulse. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 397-403 DOI 10.1134/S1990793112060073 Authors A. A. Sulimov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia B. S. Ermolaev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia M. K. Sukoyan, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    A review of works on chain solid-state processes a correct description of which requires taking into account the effect of their stimulation by mobile nanovoids is presented. It is shown that nontrivial (specific) kinetic features of solid-state polymerization, energy saving high-temperature shear grinding of polymers, and electron transfer in glasses through distances large in comparison with intermolecular distances can only be explained using the effect mentioned above. A mechanism of gasless flame initiated and sustained by mobile nanovoids and microcracks in strained chemically active composites was suggested and analyzed. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 407-415 DOI 10.1134/S1990793112060036 Authors A. M. Kaplan, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia N. I. Chekunaev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    A kinetic study (EPR, microvolumometry), quantum-chemical analysis (DFT B3LYP/6-31G*), and kinetic simulation of the antioxidant activity of aliphatic stable nitroxyl radicals during styrene oxidation was performed. The key reactions constituting the detailed mechanism of the process were analyzed. It was shown that the inhibiting action of nitroxyl radicals was caused by their reaction not only with alkyl radicals but also with substrate peroxy radicals, which resulted in the regeneration of nitroxyl radicals in chain-termination steps. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 376-383 DOI 10.1134/S1990793112020108 Authors E. M. Pliss, Yaroslavl State University, ul. Sovetskaya 14, Yaroslavl, 150000 Russia I. V. Tikhonov, Yaroslavl State University, ul. Sovetskaya 14, Yaroslavl, 150000 Russia A. I. Rusakov, Yaroslavl State University, ul. Sovetskaya 14, Yaroslavl, 150000 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    Generation of charged current carriers in photovoltaic cells with polymeric p-n heterostructures as an active layer was studied. Photo- and thermofield stimulation of Pool-Frenkel type states at the p-n interface of polymeric heterostructures based on p (doped polyimides) and n type (doped carbazolyl-containing polymers and polyesteramides) was found to cause the generation of current carriers and observation of photostimulated currents. These states are interpreted as stabilized pairs of charges consisting of carriers captured by deep charged centers with the opposite sign. They are presumably formed at the interface as a result of an irreversible photochemical reaction of the free radical type of a radical-ion pair, which appears in the phototransfer of an electron from a donor polyimide fragment to an excited dopant particle. The effectiveness of the formation and accumulation of these states was found to increase as the surface area and the degree of interface development (sharp, diffuse, volume) grew. Photostimulated currents were shown to influence the photovoltaic characteristics of cells based on polymeric p-n heterostructures: an increase in short circuit photocurrent (by more than an order of magnitude for a volume interface and by several times for a diffusion interface) was observed, and free running voltage increased (to 1.2–1.4 V). This allows the energy effectiveness of photovoltaic cells to be substantially increased at a moderate increase in temperature (by no more than 20–30°C), in particular, because of nonactinic light source IR radiation. The formation of ion-radical pairs and their relation to Pool-Frenkel states is substantiated by observed positive magnetic field influence ( H 〈 1 kOe, T = 293−323 K) on the yield of luminescence of dopant particles and photostimulated current (magnetic spin effects by the hyperfine interaction mechanism). Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 348-356 DOI 10.1134/S1990793112050089 Authors B. M. Rumyantsev, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 117977 Russia V. I. Berendyaev, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia A. V. Pebalk, Karpov Research Institute of Physical Chemistry, ul. Vorontsovo pole 10, Moscow, 105064 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The regularities of the oxidation of electroexplosion iron nanopowder, produced by the wire electric explosion, heated in air under conditions of linearly increasing temperature and in the isothermal mode are examined. The oxidation process under conditions of linear heating is demonstrated to occur stepwise due to the combined influence of the fractional composition of the powder, its phase composition, and the structure of the oxide layer formed on the surface of the particles. It is shown that, under isothermal conditions (250–600°C), the oxidation of the nanopowder, as opposed to micron-sized powders, obeys a linear law and proceeds in the kinetic regime with E a = 100 ± 7 kJ/mol. The conditions of thermogravimetry analysis at which the thermal self-ignition of the nanopowder occurs are determined. Based on the numerical evaluation of the sample surface heating parameter, the experimentally measured critical temperature is verified. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 368-375 DOI 10.1134/S1990793112050053 Authors A. V. Korshunov, National Research Tomsk Polytechnic University, Tomsk, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The free binding energy of two RNA molecules is determined and some statistical properties such as fluctuation of the mean binding energy between two RNA molecules and the distribution of loop lengths in the structure formed are discussed. An analysis of the dependence of the specific free energy of a complex of two long random RNA molecules on the number c of nucleotide types led us to suggest that the four-letter genetic alphabet used by nature plays a special role. Content Type Journal Article Category Chemical Physics of Biological Processes Pages 404-406 DOI 10.1134/S1990793112060085 Authors O. V. Val’ba, Moscow Institute of Physics and Technology, Institutskii per. 9, Dolgoprudnyi, Moscow oblast, 141700 Russia S. K. Nechaev, LPTMS, University Paris Sud, Orsay, France M. V. Tamm, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The results of an experimental study of the acoustic admittance of the burning surface of composite propellants performed with the use of a two-end combustion chamber (T-chamber) are presented. The effects of the composition of the composite propellant (type of fuel-binder, content of aluminum powder, burning rate catalysts) and of ionizing γ-radiation on the acoustic admittance, which characterizes the tendency of the combustion chamber to high-frequency instability, are analyzed. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 384-389 DOI 10.1134/S1990793112050028 Authors V. A. Arkhipov, Research Institute of Applied Mathematics and Mechanics, Tomsk State University, Tomsk, Russia S. A. Volkov, Tomsk National Research State University, Tomsk, Russia L. N. Revyagin, Tomsk National Research State University, Tomsk, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    A unit in which two lasers, one with femtosecond and the other continuous radiation, were used was designed and manufactured. Both lasers worked under holographic control conditions provided by two spatial optic modulators. Experiments with creating several polymer structures by several femtosecond optical “traps” simultaneously were performed. The possibility of the production of one polymer article by simultaneous displacement of several femtosecond optical traps was demonstrated. A polymer article was also prepared by several femtosecond traps and manipulated with the use of several continuous traps. The possibility of focusing femtosecond radiation onto an extended object (“thread” 13 μm long) and the preparation of a polymer object by controlling a femtosecond optical trap in three-dimensional space was demonstrated. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 357-361 DOI 10.1134/S1990793112060097 Authors A. D. Zalesskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia N. A. Danil’chenko, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Yu. V. Barbashov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia B. I. Zapadinskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia O. M. Sarkisov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    Changes in the morphology and structure of a neuron cell in the process of manipulating it with an femtosecond laser tweezers operating at a wavelength of 800 nm are examined. The changes in the morphology and structure are caused by the nonlinear optical absorption and multiphoton excitation of cell biomacromolecules by femtosecond pulses of light. The cell nucleus is demonstrated to be destroyed by focused femtosecond laser radiation (FLR). Changes in the state of the cytoplasmic nucleoproteins and the hydrophobicity of the plasmatic membrane under the action of FLR focused inside the cell are observed. By the example of the simultaneous displacement of the neuron with a cw laser and cutting of a neuron with FLR, the operation of holographic optical manipulator and a scalpel based on the use of femtosecond and cw lasers is considered. The possibility of the simultaneous microsurgical operation with several optical foci of FLR is demonstrated. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 362-367 DOI 10.1134/S1990793112060024 Authors Yu. V. Barbashov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. D. Zalesskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia M. A. Berezutskaya, Moscow State University, Moscow, Russia G. V. Maksimov, Moscow State University, Moscow, Russia A. B. Rubin, Moscow State University, Moscow, Russia O. M. Sarkisov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. A. Nadtochenko, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    Quantum-chemical semiempirical calculations were performed of the adsorption of fluorine and hydrogen atoms and molecules on the surface of single-layered carbon nanotubes with various diameters. Semiempirical quantum-chemical MNDO calculations were based on the model of a molecular cluster with boundary pseudoatoms. The energy characteristics of adsorption were determined. Changes in physical properties caused by the adsorption of atoms and diatomic molecules were analyzed. Content Type Journal Article Category Chemical Physics of Nanomaterials Pages 448-454 DOI 10.1134/S1990793112050090 Authors E. N. Shamina, Volgograd State Medical University, Pavshikh Bortsov Sq.1, Volgograd, 400131 Russia N. G. Lebedev, Volgograd State University, Vtoraya Prodol’naya ul. 30, Volgograd, 400062 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The Raman spectra of the (GaN) 129 , (SiO 2 ) 86 , and (GaN) 54 (SiO 2 ) 50 nanoparticles were calculated using the molecular dynamics method. The spectrum of (SiO 2 ) 86 had three broad bands only, whereas the Raman spectrum of (GaN) 129 contained a large number of overlapping bands. The form of the Raman spectrum of (GaN) 54 (SiO 2 ) 50 was determined by the arrangement of the GaN and SiO 2 components in it. The nanoparticle with a GaN nucleus had a continuous fairly smooth spectrum over the frequency range 0 ≤ ω ≤ 600 cm −1 , whereas the spectrum of the nanoparticle with a SiO 2 nucleus contained well-defined bands caused by vibrations of groups of atoms of different kinds and atoms of the same kind. Content Type Journal Article Category Chemical Physics of Nanomaterials Pages 441-447 DOI 10.1134/S1990793112050041 Authors A. E. Galashev, Institute of Industrial Ecology, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620219 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 3

Description:    The tritium planigraphy method is based on the nonselective substitution of radioactive isotope tritium for hydrogen in hydrocarbon fragments of molecules by means of a chemical reaction involving hot tritium atoms. Data on the steric accessibility of the system components (macromolecules in the complex, amino acid residues, and even individual atomic groups of macromolecules) characterize the structure of the object. The method, applicable to substances in different phase states, has no restrictions on the molecular weight of the target. Tritium planigraphy, used equally successfully in both crystals and solutions, makes it possible to study fine changes in the structure. The main results of studies of the structure of nanosized biocompexes by tritium planigraphy are presented. Content Type Journal Article Category Chemical Physics of Biological Processes Pages 538-542 DOI 10.1134/S1990793112080039 Authors E. N. Bogacheva, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. A. Dolgov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. L. Chulichkov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. V. Shishkov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    A numerical study of the ignition of the liquid fuel drop-massive heat source-air and liquid fuel-small-size heat source-air systems was performed. It was established how the ignition delay times of single drops and large amounts of liquid fuel depend on the temperature of the heated body. Possible modes of ignition of a typical fuel by small and extensive heat sources were identified. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 498-510 DOI 10.1134/S1990793112040057 Authors G. V. Kuznetsov, National Research Tomsk Polytechnic University, Tomsk, Russia P. A. Strizhak, National Research Tomsk Polytechnic University, Tomsk, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    The weak-segregation phase behavior of a monodisperse melt of a binary graft copolymer the macromolecules of which consist of two blocks with different densities of grafting of side chains is investigated. The length of the side chains in each block is assumed to be the same. Analysis of the structure factor of the system indicates the possibility of formation of two-scale structures in the melt. The realized scales differ significantly from each other and correspond to a phase separation between the blocks and between the monomeric units that form the repeating fragment of the graft copolymer. Classification diagrams are constructed, which describe the scale of the structures formed in the melt at different values of the parameters of the chemical structure of the macromolecules. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 543-552 DOI 10.1134/S1990793112040045 Authors N. Yu. Kuz’minykh, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia M. A. Aliev, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    In recent years, femtochemistry and femtobiology have been quickly progressing. The specific characteristics of femtosecond pulses have extended the possibilities of traditional experiments and allowed obtaining new previously inacceptable information. New lines of research have emerged. This publication overviews studies performed at the Semenov Institute of Chemical Physics of the Russian Academy of Sciences. These studies cover three new directions: the mechanisms of intramolecular physicochemical processes occurring on the femto-picosecond timescale, coherent photochemistry based on the action of femtosecond pulses, and physicochemical processes initiated by multiphoton absorption of femtosecond radiation. The scope of these directions is illustrated by the results of studies of actual chemical and biological systems. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 458-470 DOI 10.1134/S1990793112080088 Authors O. M. Sarkisov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    A comparative analysis of intramolecular vibrational relaxation times of polyatomic anions in solutions of electrolytes and vibrational energy relaxation times was performed. Vibrational relaxation times were calculated by analyzing the form of isotropic Raman scattering bands. The conclusion was drawn that the main process responsible for the formation of the isotropic contour of Raman symmetrical stretching vibration bands of anions in solutions of electrolytes was vibrational dephasing. Because of the formation of ion-molecular H-bonds, vibrational dephasing and energy relaxation times decreased substantially differently. Content Type Journal Article Category Structure of Chemical Compounds. Spectroscopy Pages 455-457 DOI 10.1134/S1990793112050077 Authors G. P. Mikhailov, Ufa State Technical University of Aviation, Ufa, Bashkortostan, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    A method for studying the reactions of surface alkoxy radicals with O 2 at temperatures of 230 to 300 K is described. Alkoxy radicals were generated directly in the cavity of an EPR spectrometer. Surface organic radicals, prepared from paraffin wax ((CH 3 ) 2 (CH 2 ) n , n = 16–20), were applied to Aerosil particles from a solution in heptane. The Aerosil sample was placed in the cavity of the EPR spectrometer in a cylindrical cup with a central hole for pumping out gases and exposed to H atoms. In this way, it is possible observe a steady increase in the EPR signal from the surface radicals. To measure the rate constant at tropospheric temperatures, the reaction tube was placed in a Teflon jacket, through which cool nitrogen vapor was pumped. The temperature in the reactor was varied from 230 to 300 K. The recorded EPR spectra belong to the (RO) s radical. After obtaining a stable EPR signal from the surface radicals, treatment with H atoms was stopped, additional flow of O 2 was introduced ([O 2 ] = 10 14 –10 16 cm −3 ), and the reaction of O 2 with the surface organic radicals was studied by monitoring the EPR signal decay. The temperature dependence of the rate constant for the (RO) s + O 2 → HO 2 + ketone was obtained within T = 230–300 K. The extrapolation of the data to real tropospheric conditions ([O 2 ] = 10 18 cm −3 ) was performed. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 471-474 DOI 10.1134/S1990793112040070 Authors A. V. Stepanov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia D. V. Shestakov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    Reliable experimental data on the influence of the magnetic moment of the 25 Mg isotope nucleus on the vital functions of E. coli cells are reported. The presence of the 25 Mg magnetic isotope in the medium increases the growth rate and colony-forming ability of microorganisms as compared with the 24 Mg and 26 Mg nonmagnetic isotopes. An intracellular enrichment in 25 Mg improves the viability of the bacterial culture. The magnetic nature of the observed biological effects of the 25 Mg isotope is demonstrated. Content Type Journal Article Category Chemical Physics of Biological Processes Pages 531-537 DOI 10.1134/S1990793112040069 Authors U. G. Shevchenko, Orenburg State University, Orenburg, Russia E. I. Avdeeva, Orenburg State University, Orenburg, Russia V. L. Berdinskii, Orenburg State University, Orenburg, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    A method for production of mechanically activated energetic compositions consisting of nanosilicon and solid inorganic oxidizers is developed. For the compositions prepared, both high-speed burning and detonation are observed. The propagation of the reaction is accompanied by a high energy release, comparable to the heat of explosion of aluminized high explosives. The compositions are highly sensitive to thermal stimuli and capable of rapid deflagration-to-detonation transition. The results obtained in the work suggest that nanosilicon-based formulations as promising energetic materials for a wide range of applications, from initiating compositions in blasting caps to compositions for small charges in microsystem devices. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 523-530 DOI 10.1134/S1990793112080052 Authors A. Yu. Dolgoborodov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. N. Streletskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia M. N. Makhov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. A. Teselkin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Sh. L. Guseinov, State Research Institute of Chemistry and Technology of Organoelement Compounds, Moscow, Russia P. A. Storozhenko, State Research Institute of Chemistry and Technology of Organoelement Compounds, Moscow, Russia V. E. Fortov, Joint Institute of High Temperatures, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    A historical excursus is presented on the participation of the Laboratory of Reinforced Plastics of the Institute of Chemical Physics RAS in the development of scientific and technological foundations of producing and refining these materials. The main directions of research include studying the extent of realization of the fiber properties in unidirectional composites and determining the roles of the fibers, polymer matrix, and material structure. Record tensile properties of organic- and carbon-fiber reinforced plastics and compressive properties of glass-fiber reinforced plastics have been achieved. Most effective directions for application of these materials are identified. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 553-562 DOI 10.1134/S1990793112080064 Authors A. M. Kuperman, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Yu. A. Gorbatkina, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia R. A. Turusov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    It is shown that both an adequate understanding and effective analysis of energy exchange, localization, and transfer in nanoscale systems is closely related to important aspects of the “wave-particle” duality, one of the key concepts of quantum mechanics. Due to the revealed similarities between the mathematical description of weakly coupled classical oscillators and multilevel quantum systems, this relation turns out to be essential for classical physics as well. Although the development of quantum field theory led, in fact, to the abolition of the wave-particle duality at the fundamental level, putting into the forefront the oscillatory field in the vacuum and imparting to quantized particles the status of field excitations, the wave-particle dilemma continues to be a powerful heuristic principle of theoretical analysis in quantum and classical physics. Within the framework of this approach, it is possible to identify two limiting cases that allow a natural interpretation as applied to polymer physics. In the continuum approximation, very long macromolecules in polymer crystals and other ordered polymer systems (e.g., in the DNA double helix), although considerably more complex in structure than spatially one-dimensional models of nonlinear physics, are ideal objects for the application of ideas and methods of classical nonlinear field theory,. Depending on the conditions of operation, these systems feature both wavelike (normal vibrations and waves) and solitonlike (particlelike) excitation of the nonlinear field, or some combination thereof. The main difficulties to be overcome here are associated with an asymptotic reduction of realistic models of polymer chains and crystals to analytically solvable models. However, for oligomers, with relatively short chains, and nanostructures (second limiting case), it became necessary to develop a fundamentally new approach, since in this case, the formation of localized nonlinear excitations and irreversible energy transfer are preceded (in the level of excitation) by the stage of intense energy exchange between certain groups of particles, referred to as effective particles. Most intense energy transfer is described in terms of limiting phase trajectories, a notion alternative to classical nonlinear normal modes and quantum stationary states. The possibility of introducing effective particles becomes apparent when the initial molecular chain is reduced (in a certain range of its frequencies) to a system of weakly coupled nonlinear oscillators, which is described by the same equations as the multilevel quantum system. With increasing excitation energy, a threshold is reached at which intense energy transfer gives way to the localization of energy on the initially excited effective particle or to its transfer along the chain. In view of the quantum-classical analogy, the analysis of classical linear and nonlinear oscillator models of nanoscale systems is applicable to multilevel quantum systems. In both cases, the asymptotic nature of the wave-particle duality manifests itself, which makes it possible to clarify the relationship between the existing interpretations of it. Content Type Journal Article Category Chemical Physics of Nanomaterials Pages 563-581 DOI 10.1134/S1990793112080076 Authors L. I. Manevich, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    The characteristic features of the kinetics of the partial oxidation of light alkanes, the main component of natural gases, at moderate temperatures (300 〈 T 〈 1200°C) and the prospects for new technological processes on the basis of these reactions are discussed. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 486-497 DOI 10.1134/S1990793112080027 Authors V. S. Arutyunov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia L. N. Strekova, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    The detailed dynamics of direct three-body recombination of the Cs + and Br − heavy ions in the presence of the Xe atom as a third body is studied by the quasiclassical trajectory method. A potential energy surface that quantitatively correctly describes the dynamics of the reverse process of ion formation induced by collisions of CsBr with Xe is used. Depending on the impact parameter of the third body, the stabilization of the product molecule proceeds by several different mechanisms. At impact parameters of b R ≤ 7 au, the stabilization of the nascent molecule is largely controlled the repulsion potential between one of the ions or both the ions and the third body. The energy transferred to the third body does not depend directly on the repulsive potential energy between the ion and the third body. The phase of collision of the ions at the instant of closest approach plays a key role in the process of energy transfer. For collinear collision configurations of the three particles, the ion-Xe shallow potential wells are demonstrated to produce a noticeable effect. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 475-485 DOI 10.1134/S1990793112040033 Authors D. B. Kabanov, Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, Moscow, Russia L. Yu. Rusin, Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    The ignition of hydrocarbons at low temperatures is experimentally studied in a rapid-mixture-injection static reactor. The ignition process was monitored using a high-speed color video camera. It was found that, at low temperatures, ignition starts in kernels, a feature also characteristic of methods for measuring the ignition delay time at high and medium temperatures (shock tube, rapid compression machine). Kernel-mode ignition is associated with gas-dynamic phenomena inherent in different techniques of heating the gas to the desired temperature. Ignition in the kernel is of chain-thermal nature. The emergence of a visible kernel can be considered the beginning of hot flame propagation. It is shown that, in the self-ignition mode, the propagation of the flame front from the initial kernel occurs by the induction mechanism, proposed by Ya.B. Zel’dovich, rather than by the diffusion-heat-conduction mechanism. Introduction of a platinum wire into the reactor produces a catalytic effect in the negative temperature coefficient region, while virtually unaffecting the ignition delay at lower temperatures. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 517-522 DOI 10.1134/S1990793112080040 Authors A. A. Borisov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia N. M. Rubtsov, Institute of Structural Macrokinetics and Problems of Materials Science, Russian Academy of Sciences, Chernogolovla, Moscow oblast, Russia G. I. Skachkov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia K. Ya. Troshin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description:    The effect of temperature on the threshold of explosive decomposition of pentaerythritol tetranitrate samples with a density of ρ = 1.73 g/cm 3 containing 0.1 wt % 100- to 120-nm aluminum particles under the action of laser pulses (λ = 1.06 μm, τ = 20 ns) is examined. A model capable of describing the experimental results is proposed, according to which the explosive decomposition of the samples is associated with the absorption of laser radiation by structural defects of pentaerythritol tetranitrate and aluminum nanoparticles. It is demonstrated that, at 300 K, explosion initiation is largely determined by the heating of aluminum nanoparticles with the formation of chemical decomposition kernels nearby. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 511-516 DOI 10.1134/S1990793112040021 Authors B. P. Aduev, Kemerovo Department of the Institute of Solid-State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences, Kemerovo, Russia G. M. Belokurov, Kemerovo Department of the Institute of Solid-State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences, Kemerovo, Russia D. R. Nurmukhametov, Kemerovo Department of the Institute of Solid-State Chemistry and Mechanochemistry, Siberian Branch, Russian Academy of Sciences, Kemerovo, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 4

Description: Erratum to: “Enlarged surface meshes and normalization conditions for columns and rows of matrices in the COSMO method” Content Type Journal Article Category Erratum Pages 173-173 DOI 10.1134/S1990793112660013 Authors O. Yu. Kupervasser, Research Computing Center of Moscow State University, Moscow, Russia I. P. Kikot’, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    An approach to analyzing experimental data on the size distribution and concentrations of atmospheric aerosol particles and meteorological parameters by using the flicker-noise spectroscopy is proposed. This approach makes it possible to identify the character of evolution of the measured parameters due to the processes underlying their variation, to trace the relationship between measured quantities, and, based on this, to determine the mechanisms of interactions between aerosol particles and gaseous components of the atmosphere. As an example, the behavior of the concentration, average particle size, and relative humidity of the atmosphere is examined. Atmospheric measurements were carried out at the recreation center in Tishkovo (Moscow Region). The proposed approach may prove useful in solving ecological and environmental problems. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 89-99 DOI 10.1134/S1990793112010241 Authors V. A. Zagainov, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia S. F. Timashev, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia Yu. G. Biryukov, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia D. V. Vodyanik, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia I. E. Agranovskii, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia A. A. Lushnikov, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia E. V. Zhukova, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia V. V. Maksimenko, State Scientific Centre of the Russian Federation “Karpov Scientific and Research Institute of Physical Chemistry”, Moscow, Russia N. S. Malyshev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    A complex study of the hydrogen reduction of nanosized iron hydroxide Fe(OH) 3 at 400°C was performed. It was shown that, during the reduction of Fe(OH) 3 to iron metal α-Fe, intermediate compounds such as Fe(OH) 2 , α-FeOOH, β-FeOOH, γ-FeOOH, δ-FeOOH, and FeO are formed along with stable iron oxides α-Fe 2 O 3 , γ-Fe 2 O 3 , and Fe 3 O 4 . A scheme of chemical and structural transformations that occur in the reduction of nanosized Fe(OH) 3 is presented. The scheme takes into account the possibility of the bifurcation mechanism of reaction development. Content Type Journal Article Category Chemical Physics of Nanomaterials Pages 81-88 DOI 10.1134/S1990793112010034 Authors Yu. V. Baldokhin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia I. P. Suzdalev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia V. E. Prusakov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia D. A. Burnazyan, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia V. P. Korneev, Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Leninskii pr. 49, Moscow, Russia L. V. Kovalenko, Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Leninskii pr. 49, Moscow, Russia G. E. Folmanis, Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Leninskii pr. 49, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The EPR probe, DSC, and WARDX methods are applied to study the molecular dynamics and structure of 3-hydroxybutyrate-3-hydroxyvalerate copolymer (PHBHV, 5 mol %) and its mixtures with segmented polyester urethane (SPEU) upon ozone oxidation and hydrothermal treatment. It is shown that time-limited (3 and 5 h) treatment of the mixed compositions with water at 40°C has no noticeable effect on the dynamics of rotation of the probe (EPR) and the crystallinity of PHBHV (DSC). However, hydrothermal treatment at 70°C causes an increase in the molecular mobility of the probe in the system, accompanied, according to XRD and DSC analyses, by increases in the degree of crystallinity and density of PHBHV crystallites. The temperature of fusion of mixed compositions also increases. During ozonation, the mobility of the probe slows gradually in PHBHV all the time, whereas in mixed compositions, a slowdown is observed only up to 3 h of oxidation time, after which, up to 5 h of ozonation, the mobility increases, along with decreases in the fraction of the amorphous phase and in the density of the crystallites. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 72-80 DOI 10.1134/S1990793112010095 Authors S. G. Karpova, Emmanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia A. L. Iordanskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. A. Popov, Emmanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia N. G. Shilkina, Emmanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia S. M. Lomakin, Emmanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia M. A. Shcherbin, Russian Scientific Center “Kurchatov Institute”, Moscow, Russia S. N. Chvalun, Enikolopov Institute of Synthetic Polymer Materials, Russian Academy of Sciences, Moscow, Russia A. A. Berlin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    A counterflow reactor model for a system of two phases one of which involves an exothermic bimolecular reaction is considered. At a stationary temperature distribution in the reactor, there are high and low heating regions. For the adiabatic case, maximum heating is only possible at the bottom of the reactor. The maximum stationary temperature in the reactor decreases and shifts toward the top of the reactor as the intensity of heat exchange with the environment increases. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 28-32 DOI 10.1134/S1990793112010058 Authors E. V. Deyun, Institute of Problems in Physical Chemistry, Russian Academy of Sciences, Chrnogolovka, Moscow Oblast, 142432 Russia B. L. Korsunskii, Institute of Problems in Physical Chemistry, Russian Academy of Sciences, Chrnogolovka, Moscow Oblast, 142432 Russia N. G. Samoilenko, Institute of Problems in Physical Chemistry, Russian Academy of Sciences, Chrnogolovka, Moscow Oblast, 142432 Russia Yu. N. Finaeva, Institute of Problems in Physical Chemistry, Russian Academy of Sciences, Chrnogolovka, Moscow Oblast, 142432 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    Critical conditions for combustion failure due to heat loss to the environment are examined. The process of filtration combustion is considered under conditions where a cellular structure of the front is realized, because the planar combustion front loses its stability and splits into separate cells of exothermic chemical conversion, which propagate in self-sustained mode. The size and structure of the cells of chemical interaction depend nonlinearly on the governing parameters, including the rate of heat loss to the environment. Within the framework of a mathematical model of filtration combustion, the steady-state dynamics of the combustion process and the structure of the cell of exothermic chemical reaction of a powder mixture with a gaseous reagent with the formation of solid products are simulated. The specifics of the evolution of the cell before combustion failure as a function of the heat loss rate are studied. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 42-47 DOI 10.1134/S1990793112010125 Authors K. G. Shkadinskii, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia A. N. Firsov, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia N. I. Ozerkovskaya, Institute of Structural Macrokinetics and Problems of Materials, Russian Academy of Science, Chernogolovka, Moscow Oblast, 142432 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    A new class of models of the chemical dynamics of closed systems, quasi-gradient models, is suggested. According to these models, the evolution of a chemically reacting system to the equilibrium state occurs along a thermodynamic potential gradient with an accuracy to a positive definite multiplier. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 33-37 DOI 10.1134/S1990793112010046 Authors V. I. Bykov, Mendeleev University of Chemical Technology, Miusskaya pl. 9, Moscow, 125190 Russia I. E. Starostin, Zhukovskii and Gagarin Air Force Academy, Moscow Oblast, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    Processes of cell commutation via anisometric supramolecular structures (strings) are considered in vitro and using physicochemical models of lipids and trifluoroacetylated amino alcohols. The biological effectiveness of commutation via strings is demonstrated to be higher compared to the diffusion mechanism of transfer of biologically active molecules over distances between objects typical of populations of microorganisms. A kinetic model of strings is developed, and the rate of signal transmission in such systems is estimated. It is shown that the condition of the chirality of lipids forming the biomembranes of cells follows from the experimentally observed cell commutation by means of supramolecular anisometric structures. Content Type Journal Article Category Chemical Physics of Biological Processes Pages 60-64 DOI 10.1134/S1990793112010137 Authors S. V. Stovbun, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. I. Mikhailov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. A. Skoblin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia E. E. Bragina, Belozersky Institute of Physicochemical Biology, Moscow State University, Moscow, Russia M. A. Gomberg, Moscow State Medical Stomatological University, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The modern concepts of detonation processes in condensed systems are analyzed. A theoretical explanation of processes basic to nonthermal explosive solid-state transformations at a high pressure suggested earlier allows a deep analogy between these processes and processes at the activation detonation wave stage that occur inside its shock fore front and in its immediate vicinity to be established. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 48-51 DOI 10.1134/S1990793112010022 Authors S. K. Aslanov, Mechnikov National University, Odessa, 65026 Ukraine Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The probability of the nonthermal transfer of an electron of an excited donor-acceptor complexes was calculated from the electron coupling parameter within the framework of time-dependent perturbation theory. Using the analysis of the two first corrections of the perturbation theory series for the standard spinboson model with the Debye spectral density of thermostat oscillators as a basis, we revealed the structure of higher corrections. This allowed us to sum up the series and obtain a new analytical expression distinct from the widely used Pad é -approximation for the probability of the nonthermal transfer of an electron. The stochastic approach was shown to allow overestimation of the probability of nonthermal electron transitions by 40.0% in the solvent-controlled regime. Content Type Journal Article Category Elementary Physicochemical Processes Pages 5-14 DOI 10.1134/S1990793111060248 Authors V. A. Mikhailova, Volgograd State University, Universitetskii pr. 100, Volgograd, 400062 Russia A. I. Ivanov, Volgograd State University, Universitetskii pr. 100, Volgograd, 400062 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The influence of N 2 and O 2 molecules on spontaneous microwave radiation spectrum was studied over the decimeter range. This radiation appears in the D and E upper earth atmosphere layers during strong magnetic storms. It was shown to be caused by radiation transitions between medium-perturbed orbitally degenerate Rydberg atom and molecule states A** that occur without changes in the principal quantum number, δ n = 0. The available experimental data were used to calculate the dependences of orbitally degenerate state populations on the density of medium and electron flux and temperature. Effective radiation bands were constructed for transitions between highly excited quasi-molecule levels A**N 2 and A**O 2 . The emission spectrum was shown to be inhomogeneous and contain three frequency regions in which a noticeable decrease in the intensity of radiation occurred. The physical reason for the formation of these regions was a shift of the emission spectra of quasi-molecules containing unexcited N 2 and O 2 molecules. The frequency profiles of radiation intensity within these frequency regions were calculated as depending on the storm level. Radiation profiles were shown to noticeably change as the storm level increased, they strongly increased close to the right region edge corresponding to high transition frequencies. Nonmonotonic behavior of this profile in the middle of the lower region was observed; this was related to emission spectrum inhomogeneity. A sharp increase in radiation intensity as the magnetic storm level increased occurred in the region of frequencies situated close to the right edge of the upper region (50–100 GHz), which was most interesting for biophysical studies of the action of microwave radiation on living organisms during strong geomagnetic disturbances. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 112-127 DOI 10.1134/S1990793112010186 Authors G. V. Golubkov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia M. G. Golubkov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia M. I. Manzhelii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The monodisperse magnetite nanoclusters 13–15 nm in size were synthesized and studied. The nanoclusters were stabilized in colloid solution by means of surface-active-substance (SAS)—oleic acid in the presence, paraffin—docosane and separated from each other by paraffin layers at the distance approximately ∼3 nm. The first order magnetic phase transition was observed in magnetite, when magnetization of a cluster disappears by jump at some critical temperature similar to that of the Curie or Neel temperatures typical of the bulk material. The observed effect is explained by the influence of surface-induced defects in the nanomagnetite. The developed surface of a cluster generates defects and causes surface tension. The model is proposed, and transition from a paramagnetic to magnetic ordered (superparamagnetic) state of a cluster is found experimentally by applying an external magnetic field which is more than some critical one. Nanomagnetite itself exists in a special “oxidized condition”, which elementary cell is the same as in normal magnetite, but it contains only trivalent cations in a B-sublattice. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 163-168 DOI 10.1134/S1990793112010228 Authors I. P. Suzdalev, Semenov Institute of Chemical Physics RAS, Moscow, Russia Yu. V. Maksimov, Semenov Institute of Chemical Physics RAS, Moscow, Russia V. N. Buravtsev, Semenov Institute of Chemical Physics RAS, Moscow, Russia V. K. Imshennik, Semenov Institute of Chemical Physics RAS, Moscow, Russia S. V. Novichihin, Semenov Institute of Chemical Physics RAS, Moscow, Russia V. V. Matveev, Semenov Institute of Chemical Physics RAS, Moscow, Russia I. S. Lyubutin, Shubnikov Institute of Crystallography RAS, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The reactive dynamics of the H + DCl reaction was studied by the wave-packet method at an arbitrary total angular momentum. Two reaction channels (exchange and abstraction) are considered. The reaction cross sections calculated depending on collision energies up to 2.5 eV and initial states of the DCl molecule remain unchanged for the rotational levels j 0 = 0, 1, 4 at a vibrational level v 0 = 0. The reaction threshold and cross section agree with the known experimental data. Content Type Journal Article Category Elementary Physicochemical Processes Pages 1-4 DOI 10.1134/S1990793111060182 Authors D. P. Babyuk, Yurii Fed’kovych Chernivtsi National University, ul. Kotsubins’kogo 2, Chernivtsi, 58012 Ukraine V. V. Nechiporuk, Yurii Fed’kovych Chernivtsi National University, ul. Kotsubins’kogo 2, Chernivtsi, 58012 Ukraine Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The relationship between the structure and the kinetics of the thermal oxidation of the poly(3-hydroxybutyrate) — ethylene propylene rubber and polyethylene — poly(3-hydroxybutyrate) systems is studied. For the first system containing 30–50 wt % poly(3-hydroxybutyrate), phase inversion is observed, which affects its reactivity. For the compositions with polyethylene, two stages of oxidation manifest themselves: before and after poly(3-hydroxybutyrate) degradation. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 38-41 DOI 10.1134/S1990793112010149 Authors Yu. V. Tertyshnaya, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia L. S. Shibryaeva, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia A. A. Popov, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The special features of the generation of microwave radiation by a high-power air explosion accompanied by ionizing radiation are discussed. Coherent pulse caused by asymmetry of the ejection of gamma quanta from a source, incoherent bremsstrahlung of a partially ionized plasma, incoherent radiation of the shock wave front, and radiation in spectral lines lying inside air transparency windows are considered. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 109-111 DOI 10.1134/S1990793112010198 Authors Yu. B. Kotov, Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, Miusskaya pl. 4, Moscow, 125047 Russia V. D. Popov, Moscow State Institute of Engineering Physics (National Research Nuclear University), Kashirskoe sh. 31, Moscow, 115409 Russia T. A. Semenova, Moscow State Institute of Engineering Physics (National Research Nuclear University), Kashirskoe sh. 31, Moscow, 115409 Russia V. F. Fedorov, Moscow State Institute of Engineering Physics (National Research Nuclear University), Kashirskoe sh. 31, Moscow, 115409 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The catalytic oxidation of dodecane by air oxygen on a mixed vanadium-molybdenum oxide (V 2 O 5 · MoO 3 , 40 mol % MoO 3 ) was studied over the temperature range 300–350°C. The reaction at 300–330°C occurred on oxygen vacancies with the rupture of C-H bonds and formation of α-acid. Oxidation above 350°C occurred with the splitting of the C-C bond and formation of two and more acids. Singlet oxygen 1 O 2 generated in the oxidation of oxide catalyst lattice oxygen participated in the reaction. A possible mechanism of the process was considered. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 169-172 DOI 10.1134/S199079311201023X Authors P. A. Vakhrushin, Gubkin State University of Oil and Gas, Leninskii pr. 65, Moscow, 117917 Russia M. V. Vishnetskaya, Gubkin State University of Oil and Gas, Leninskii pr. 65, Moscow, 117917 Russia A. I. Kokorin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    Two qualitatively different approaches to the dynamics of vibrational wave packets in the presence of medium-induced relaxation, with taking into account relaxation memory effects and without taking them into account (Makovian approximation) were compared for a molecular system with one vibrational degree of freedom (the Morse oscillator) in a medium. The time evolution of the populations of levels, mean system energy, and response of “pumping-probing” experiments were calculated. It was found that, as distinct from the Markovian approximation, the approach including memory effects can predict the evolution of a molecular system satisfying the detailed equilibrium principle. The two approaches specified also predict the existence of a qualitative difference of phase characteristics in the behavior of the system at short times. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 140-148 DOI 10.1134/S1990793112010216 Authors A. S. Moskalenko, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia S. Ya. Umanskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The mechanisms of deactivation of electronically excited products of decomposition of silver azide (nitrogen molecules) are examined. A model of dipole interaction with the electron subsystem of the crystal is used to estimate the rate constants of deactivation with formation of electron-hole pairs (∼10 9 s −1 ) and energy transfer to a band hole (∼10 −12 cm 3 s −1 ). The values obtained confirm the basic postulate underlying the models of solid-phase chain reactions: the preferential formation of electronic excitations of the crystal lattice during the deactivation of excited decomposition products. Content Type Journal Article Category Elementary Physicochemical Processes Pages 15-18 DOI 10.1134/S1990793112010101 Authors V. G. Kriger, Kemerovo State University, Kemerovo, Russia A. V. Kalenskii, Kemerovo State University, Kemerovo, Russia A. A. Zvekov, Kemerovo State University, Kemerovo, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    An analytical study of the migration of an embedded impurity atom over a solid surface under the influence of the diffusion of vacancies is performed. The case of small surface coverages of both vacancies and impurity atoms is considered. It is shown that the realization of multiple collisions of a single impurity atom with vacancies imparts a Brownian character to its motion. At long times, the dependence of the mean square displacement on the time differs little from the linear, whereas the spatial density distribution is close to the Gaussian, features that makes it possible to introduce a diffusion coefficient. For the latter, an analytical expression is derived, which differs from the product of the diffusion coefficient of vacancies and their relative concentration only by a numerical factor. The dependence of the diffusion coefficient of an impurity atom on the ratio of the frequency of its jumps to the frequency of jumps of vacancies is analyzed. In the kinetic mode, when the frequency of jump ω of the imurity atom is small, the diffusion coefficient of the impurity depends linearly on ω, whereas in the opposite case, a saturation occur and its dependence on the frequency of jumps of the impurity atom disappears. Content Type Journal Article Category Dynamics of Transport Processes Pages 65-71 DOI 10.1134/S1990793112010113 Authors A. S. Prostnev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia B. R. Shub, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    Investigations on creation of a non-selfmaintained discharge based on electron beam from the electron accelerator EOL-400M for impact on propane-air mixture have been made. Experiments on detection of some plasma and gas parameters have been realized. Works on modeling of electron-molecule processes in propane-air mixture in external electric field and E-beam at different values of stoichiometricity have been realized. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 128-139 DOI 10.1134/S1990793112010162 Authors N. V. Ardelyan, Moscow Radiotechnical Institute RAS, Moscow, Russia V. L. Bychkov, Moscow Radiotechnical Institute RAS, Moscow, Russia D. V. Bychkov, Moscow Radiotechnical Institute RAS, Moscow, Russia S. V. Denisiuk, Moscow Radiotechnical Institute RAS, Moscow, Russia K. V. Kosmachevskii, Moscow Radiotechnical Institute RAS, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    Any of the infinite number of invariants of a binary collision of structureless particles was shown to annihilate the collision integral written in the 12-dimensional phase space of two particles. Its own principal hydrodynamic value corresponds to each of these invariants. The six-dimensional phase space of one particle can only accommodate three lower binary collision invariants that allow the integral of collisions to be annihilated. The first equation of the Bogolybov-Born-Green-Kirkwood-Yvon hierarchy is, however, not closed, and the transition from the 6-dimensional phase space to the hydrodynamic stage of description is therefore closed. The Boltzmann hypothesis closes the kinetic equation and therefore opens up the possibility of approximate transition to hydrodynamics. Just the Boltzmann hypothesis allows classic hydrodynamics equations constructed with the use of only three lower principal hydrodynamic values to be substantiated statistically. It should be expected that the neglect of the higher principal hydrodynamic values will limit the applicability range of classic hydrodynamics to states insignificantly removed from the statistical equilibrium state. Most probably, just this limitation is responsible for obvious discrepancy between the results of direct numerical integration of the Navier-Stokes equation and the experimental data on flows that lost stability. The possibility of the improvement of classic hydrodynamics equations is sought on the way toward an increase in the number of principal hydrodynamic values. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 149-162 DOI 10.1134/S1990793112010204 Authors I. V. Lebed’, Zhukovsky Central Institute of Aerohydrodynamics, Zhukovskii, Moscow Oblast, 140160 Russia S. Ya. Umanskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The results of studies on the interaction of oxidized graphites and electroconductive materials with the electromagnetic radiation of a microwave oven are presented. The effects of glow and expansion of oxidized graphites stimulated by microwave radiation in air and an inert atmosphere are studied. Differences in the character of expansion of oxidized graphites and conductive materials on a dielectric and metal substrate under the influence of electromagnetic radiation are examined. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 19-27 DOI 10.1134/S1990793112010083 Authors V. N. Gorshenev, Emmanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The parameters of radio radiation generated in an air medium by an electron beam from a RELUS-1 small electron accelerator (Radiation Acceleration Center, MIFI) were studied theoretically and experimentally. Theoretical models for the generation of electromagnetic fields over the frequency range 10–3000 MHz induced by an electron beam were developed and studied. Electromagnetic fields from a beam of electrons were recorded over the frequency ranges 140–160 and 2794–2804. The discrepancy between theoretical estimates and recorded values was less than 50%. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 100-108 DOI 10.1134/S1990793112010174 Authors L. S. Chudnovskii, Open Joint-Stock Company, Scientific-Industrial Corporation “Systems for Precision Instrument Making”, Moscow, Russia K. S. Mozgov, Open Joint-Stock Company, Scientific-Industrial Corporation “Systems for Precision Instrument Making”, Moscow, Russia B. Yu. Bogdanovich, Moscow State Institute of Engineering Physics (National Research Nuclear University), Kashirskoe sh. 31, Moscow, 115409 Russia A. V. Nesterovich, Moscow State Institute of Engineering Physics (National Research Nuclear University), Kashirskoe sh. 31, Moscow, 115409 Russia S. A. Panov, Central Scientific Research Institute of the Ministry of Defense, Moscow, Russian Federation Yu. I. Neryabov, Central Scientific Research Institute of the Ministry of Defense, Moscow, Russian Federation Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    It is shown that consideration of the heating rate-temperature dependence, an analysis of self-heating for first-order exothermic reactions, and strict inclusion of kinetic deceleration puts forward fresh ideas about the diversity of reaction regimes on the Todes criterion-Semenov criterion parameter plane. From this point of view, classic Semenov theory is a particular case of the projection of two-dimensional regions onto the direction of Semenov criterion changes. An analysis of the mutual arrangement of reaction region boundaries with different kinetics and the shape of the representation point movement trajectory when the initial temperature of the system changed allowed us to determine the thermal explosion degeneration region, transition region, and regions of possible explosive reaction modes. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 52-59 DOI 10.1134/S199079311201006X Authors V. Yu. Filimonov, Altai State Technical University, pr. Lenina 46, Barnaul, 656038 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 6 Journal Issue Volume 6, Number 1

Description:    The conductivity of a two-dimensional composite, a thin film with a system of randomly distributed nonconducting scratches, is considered. A comparison with the results of a model experiment is performed. Content Type Journal Article Category Dynamics of Transport Processes Pages 857-860 DOI 10.1134/S1990793111090168 Authors B. Ya. Balagurov, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The deterring effect of trichloromethane and tetrachloromethane on the photoinitiation of chloromethane-chlorine mixtures is experimentally studied. It is established that, in such a system, trichloromethane as a deterrent is more effective tetrachloromethane. The higher deterring ability of trichloromethane is explained by its interacting with chlorine atoms to form low-activity trichloromethyl radicals. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 824-827 DOI 10.1134/S199079311109017X Authors A. K. Belikov, Academy of State Firefighting Service, the Ministry of the Russian Federation for Civil Defense, Emergencies, and Elimination of Consequences of Natural Disasters, Moscow, Russia I. S. Nikitin, Academy of State Firefighting Service, the Ministry of the Russian Federation for Civil Defense, Emergencies, and Elimination of Consequences of Natural Disasters, Moscow, Russia I. R. Begishev, Academy of State Firefighting Service, the Ministry of the Russian Federation for Civil Defense, Emergencies, and Elimination of Consequences of Natural Disasters, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Computer simulations are used to study the physicochemical processes that determine the light emission from the lateral surface of the sample during self-propagating high-temperature synthesis (SHS) in the Ni-Al powder system. It is shown that endothermic phase transitions in the components of the powder mixture control the character of change of the chemiluminescence intensity. The behavior of the emission from of the subareas of the lateral surface carries information about the parameters of state of the medium and physical mechanisms underlying SHS. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 816-820 DOI 10.1134/S1990793111090089 Authors V. N. Leitsin, Immanuel Kant Baltic Federal University, Kaliningrad, Russia T. V. Kolmakova, Immanuel Kant Baltic Federal University, Kaliningrad, Russia M. A. Dmitrieva, Immanuel Kant Baltic Federal University, Kaliningrad, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Specific conditions of singlet oxygen photogeneration from different gas mixtures on methylene blue dye deposited at a glass substrate are considered. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 787-789 DOI 10.1134/S1990793111090193 Authors E. V. Khaula, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Yu. N. Rufov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Gelators with a molecular mass of 200 Da are synthesized, and the mechanisms of the formation of anisotropic supramolecular structures during the gelation of N-trifluoroacetyl derivatives of amino alcohols are discussed. The conditions of their stability are identified and the thresholds of gelation of the alcohols in various solvents are determined. It is shown that the gels are formed at concentrations of 10 −2 –10 −3 M, values substantially lower the percolation threshold for isotropic molecules. An analysis of possible topological structures formed in the gel phase is performed. Content Type Journal Article Category Dynamics of Phase Transitions Pages 846-849 DOI 10.1134/S1990793111090132 Authors S. V. Stovbun, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia O. N. Krutius, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. M. Zanin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia D. S. Skorobogat’ko, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia R. G. Kostyanovskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Ozone decomposition in pure water, H 2 O 2 aqueous solution, and water with ethanol admixture is investigated. It is found that, in the presence of H 2 O 2 , ozone decomposes significantly faster than in pure water owing to its interaction with H 2 O 2 . The effective rate constant ( k = (0.023 ± 0.002) l/(mol s)) is determined, which is much higher than the overall rate constant of ozone decomposition in water, but much lower than the specific rate of ozone decomposition in water in the presence of common organic admixtures (fulvic acids, ethanol). It is concluded that at the combined use of O 3 and H 2 O 2 for the decomposition of organic admixtures in water, the contribution of their interaction with each other is little. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 797-799 DOI 10.1134/S1990793111090211 Authors S. D. Razumovskii, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia T. V. Grinevich, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia G. V. Korovina, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Based on an experimentally obtained video sequence, conglomeration in a 4 : 1 methane-chlorine solid mixture prepared by co-condensation from the gas phase at liquid-helium temperatures and the collective recrystallization of chlorine stimulated by it are examined. An oscillatory mode of conglomeration is observed. Ultrasound is demonstrated to speed up the process. Supersaturation with vacancies is explained by long-range aggregation in a lyophobic disperse system and by establishment of special conditions of mass transfer under the influence of ultrasound. A modified diffusion-limited aggregation model is proposed for computer simulation of the oscillatory mode of conglomeration. Content Type Journal Article Category Dynamics of Transport Processes Pages 850-856 DOI 10.1134/S199079311104021X Authors V. A. Titov, Volgograd State University, Volgograd, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The self-oscillatory interaction of supersonic jets with barriers has mainly been studied for under-expanded jets. There are only a few experimental studies examining the case of overexpanded jets, with little computational work done in this direction. To fill this gap, we performed numerical simulations of overexpanded supersonic jets with barriers. The calculations were performed by the Godunov method on fine grids using parallel programming techniques. In the course of numerical simulations, the gasdynamic parameters of the jet and the geometric parameter of the barrier were varied. The barrier had the shape of a cylindrical cavity of depth l = (0 − 18) r a , where r a is the nozzle exit radius (the case l = 0 corresponds to a flat-end barrier). Based on the results of the numerical simulations, the conclusion on whether the self-oscillation process occurs was drawn and the dependence its characteristics (frequency and amplitude) on the governing gasdynamic and geometric parameters were obtained. Good agreement with experimental data on the fundamental tone frequency was demonstrated. A low-frequency oscillation mode was mostly realized. In this case, the jet experienced periodic suctions into and ejections from the cavity, counter the oncoming jet flow, with the formation of a structure consisting of three discontinuity surfaces (two shock waves and a separating surface contact). Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 589-596 DOI 10.1134/S1990793111040038 Authors O. V. Bocharova, Faculty of Computational Mathematics and Cybernetics, Moscow State University, Moscow, Russia M. G. Lebedev, Faculty of Computational Mathematics and Cybernetics, Moscow State University, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    The results of an experimental study of the regularities of the ignition of composite formulations containing aluminum powders of different dispersity by a CO 2 laser are presented. The dependences of the ignition delay time and thermal mode on the irradiance and the composition of the composite formulation are obtained. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 616-624 DOI 10.1134/S1990793111040026 Authors V. A. Arkhipov, Research Institute of Applied Mathematics and Mechanics, Tomsk State University, Tomsk, Russian A. G. Korotkikh, Tomsk Polytechnic University, Tomsk, Russia V. T. Kuznetsov, Research Institute of Applied Mathematics and Mechanics, Tomsk State University, Tomsk, Russian A. A. Razdobreev, Research Institute of Applied Mathematics and Mechanics, Tomsk State University, Tomsk, Russian I. A. Evseenko, Research Institute of Applied Mathematics and Mechanics, Tomsk State University, Tomsk, Russian Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    Experimental studies of the mechanism of surface ionization of amines on the surface of a microalloyed molybdenum alloy in the air at atmospheric pressure were performed. The products of surface ionization of triethanolamine, Dimedrol, and papaverine were studied using a high-resolution mass spectrometer. The physicochemical parameters of surface ionization of some organic nitrogen compounds were measured. It was shown experimentally that the ionization of organic compounds of this type on the surface of the heated molybdenum alloy in air at atmospheric pressure occurs by a mechanism involving Brønsted sites (Brønsted). Content Type Journal Article Category Surface Reactions Pages 689-700 DOI 10.1134/S1990793111040087 Authors V. I. Kapustin, Moscow State Institute of Radio-Engineering Electronics and Automation, Moscow, Russia K. O. Nagornov, Moscow State Institute of Radio-Engineering Electronics and Automation, Moscow, Russia O. N. Kharybin, Institute of Energy Problems of Chemical Physics, Russian Academy of Sciences, Moscow, Russia E. N. Nikolaev, Institute of Energy Problems of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    The processes of heat and mass transfer with phase transitions and chemical reactions in the ignition of liquid fuel by a local source of heating, a hot metal particle, under conditions of fuel burnout are studied. The influence of liquid fuel burnout on the ignition characteristics is analyzed, and the results of investigation of the extent of influence of this factor for solid and liquid condensed materials under conditions of local heating are compared. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 668-673 DOI 10.1134/S1990793111040221 Authors O. V. Vysokomornaya, Tomsk Polytechnical Institute, Tomsk, Russia G. V. Kuznetsov, Tomsk Polytechnical Institute, Tomsk, Russia P. A. Strizhak, Tomsk Polytechnical Institute, Tomsk, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    It was found that, at a certain external pressure, the conventional slow flameless combustion of nitrocellulose in filled compositions can go over into a high-rate low-temperature mode, with a burning velocity increasing by more than 40-fold. It was shown that the critical external pressure at which the changeover of the combustion modes occurs decreases with the sample porosity. It was assumed that the high-rate combustion of nitrocellulose in filled systems proceeds by the well-known mechanism of convective combustion of energetic condensed systems with some specific features. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 499-501 DOI 10.1134/S1990793111030237 Authors Yu. M. Mikhailov, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia V. V. Aleshin, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia S. N. Ruzanov, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia V. N. Leonova, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 3

Description:    Five new metal complexes of 3,3-bis(phenyl)-5-hydroxy-3H-naphtho[2,1-b]pyran with the Pb 2+ , Zn 2+ , Ni 2+ , UO 2 2+ , and Tl 2+ ions were synthesized. A comparative spectrokinetic study of photochromic transformations of these complexes and uncoordinated naphthopyran was performed. It was shown that the metal complexes exhibit photochromism properties similar to the reversible phototransformations of the precursor. The differences found in the photochromic transformations are explained by the influence of the metal atom on the conjugated bonds and steric changes in the molecule of the complexes. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 461-464 DOI 10.1134/S1990793111030249 Authors L. D. Popov, Southern Federal University, Rostov-on-Don, Russia I. N. Shcherbakov, Southern Federal University, Rostov-on-Don, Russia V. A. Kogan, Southern Federal University, Rostov-on-Don, Russia V. Z. Shirinyan, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia M. M. Krayushkin, Zelinskii Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russia O. I. Kobeleva, Photochemistry Center, Russian Academy of Sciences, Moscow, Russia T. M. Valova, Photochemistry Center, Russian Academy of Sciences, Moscow, Russia V. A. Barachevskii, Photochemistry Center, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 3

Description:    Earlier, normalization conditions for the columns of the PCM ( P olarized C ontinuum M odel) were determined and a method of enlarged surface meshes was developed. We developed similar methods for the COSMO ( CO nductor-like S creening MO del). These methods make it possible to introduce larger surface meshes without loss of accuracy and perform fast calculations of the solvation energy and the Born radii in the SGB ( S urface G eneralized B orn) method. In addition, the corrections proposed in this work provide a significant enhancement in the accuracy of numerical calculations. Content Type Journal Article Category Electrical and Magnetic Properties of Materials Pages 873-879 DOI 10.1134/S199079311109020X Authors O. Yu. Kupervasser, Research Computing Center of Moscow State University, Moscow, Russia I. P. Kikot’, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    It is shown that a controllable structural rearrangement of a thin titanium oxide film, accompanied by a change in the bandgap width, can be accomplished under the probe tip of a scanning tunneling microscope (STM). The mechanism of the rearrangement is considered to be the migration of cations and oxygen vacancies in the electric field of the STM. Content Type Journal Article Category Surface Reactions Pages 870-872 DOI 10.1134/S1990793111090053 Authors M. V. Grishin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia S. A. Kovalevskii, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia F. I. Dalidchik, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. K. Gatin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia A. A. Kirsankin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The Landau-Herring method is applied to derive an analytical expression for the exchange interaction potential of a polar molecule with its own dipole-bound anion with account of the relative orientation of the dipole moments of the molecular cores. The potential obtained is used to calculate the cross-section of the resonant charge exchange of a polar molecule with a dipole-bound anion. The influence of the rotation of the molecular cores on the charge exchange cross section is analyzed. A new mechanism of transformation of the charge exchange reaction from quasi-resonant to resonant due to the compensation of the resonance detuning by changes in the rotational states of the colliding molecules is considered. Content Type Journal Article Category Elementary Physicochemical Processes Pages 722-729 DOI 10.1134/S199079311109003X Authors E. Yu. Buslov, Voronezh State University, Voronezh, Russia B. A. Zon, Voronezh State University, Voronezh, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    A model of the photostimulated fragmentation of the PETN molecule irradiated by the first harmonic of a neodymium laser (1060 nm) is proposed. Photoexcitation at 1060 nm leads to the n → π* transition of the 2 p nonbinding electron of the oxygen to the π* antibonding orbital, a transition that causes the rupture of the O-N bond and the formation of NO 2 * radicals, thereby ensuring a further development of explosive decomposition. In the case of a free molecule or a molecule located on the surface of a microcrystal, the process does not require any thermal activation. In the case of a molecule at a regular lattice site, an additional activation energy (0.4 eV) is needed to overcome the potential barrier associated with the passage of through a bottleneck between the nearest-neighbor molecules. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 821-823 DOI 10.1134/S1990793111090156 Authors E. D. Aluker, Kemerovo State University, Kemerovo, Russia A. G. Krechetov, Kemerovo State University, Kemerovo, Russia A. Yu. Mitrofanov, Kemerovo State University, Kemerovo, Russia Yu. P. Sakharchuk, Kemerovo State University, Kemerovo, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The previously observed generation of radical products during the alkaline hydrolysis of diphenylsulfophthalide (DPSP) and polydiphenylenesulfophthalide in dimethyl sulfoxide (DMSO) is indicative of the involvement of single-electron transfer (SET) in thses processes. The possibility of SET from the hydroxide ion (HI) to the sulfophthalide molecule is determined by the ratio between the ionization potential (IP) of the HI and electron affinity (EA) of the sulfophthalide. According to B3LYP/6-311+G( d , p ) calculations for DPSP, EA ver = 0.06 eV and EA ad = 0.58 eV, whereas EA eff = 2.13 eV (with consideration of the C-O bond rupture in the sulfophthalide cycle). Such a value of the electron affinity cannot ensure SET from the HI, the ionization potential of which in DMSO reaches ∼5.25 eV. The EA of the carbocation formed from DPSP is 6.44 eV as calculated in the same approximation. A mode of SET from the HI to the carbocation intermediate formed during DPSP heterolysis in DMSO is proposed. Two possible modifications of the electron donor are considered. The possibility of occurrence of SET from the dimsyl ion and HI-DMSO complex is evaluated using the G3B3 method. The ionization potential of the dimsyl ion in DMSO is almost 1 eV lower than the IP of the HI, which makes the former a preferential donor in comparison with the HI. The ionization potential of the weak HI-DMSO complex even exceeds the IP of the HI; i.e., complexation does not improve the electron-donor properties of the hydroxide ion. Content Type Journal Article Category Elementary Physicochemical Processes Pages 737-747 DOI 10.1134/S1990793111090223 Authors N. M. Shishlov, Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa, Russia S. L. Khursan, Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    A low-frequency demonstrator of the operation process of a pulse-detonation liquid-fuel rocket engine, intended for shaping the future design of a new type of rocket engines for spacecraft control, is for the first time developed and tested. As a result, the conditions are determined under which the demonstrator provides reliable deflagration-to-detonation transition (DDT) in a single-pulse or repetition mode. Because DDT occurs within a very short distance (less than 10 bores of the detonation tube), the operating frequency of the demonstrator can be substantially increased. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 664-667 DOI 10.1134/S1990793111040178 Authors S. M. Frolov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. S. Aksenov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. S. Ivanov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    The possibility of controlled cyclic deflagration-to-detonation transition within a length of 2.5–3.0 m in an open-end tube (94 mm in diameter) with separate continuous supply of natural gas and air was demonstrated for the first time. Based on experimental studies, a workable pulse detonation burner, a prototype of new generation of industrial burners, was developed. It can produce a combined effect on the objects blown on with combustion products—shock-wave (mechanical) and thermal. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 625-627 DOI 10.1134/S1990793111040063 Authors S. M. Frolov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. S. Aksenov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. S. Ivanov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia S. N. Medvedev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. A. Smetanyuk, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia K. A. Avdeev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia F. S. Frolov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    The energies of formation, enthalpies, and entropies of the conformers of 1-(carboxy)-1-( N -methylamide)-2-(3′,5′-di- tert -butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-( N -methylamide)-2-(3′,5′-di- tert -butyl)-4-hydroxyphenyl)-propionates are calculated by quantum-chemical methods in the PM6 approximation. A doubling of signals in the 1 H NMR spectrum of the first conformer is observed, which merge into singlets when the compound is heated. Changes in the structure of the conformers and donor-acceptor complexes (solvates) occur with the preservation of the metal-ligand coordination bond. Calculations of the characteristics of 1-(carboxy)-1-( N -methylamide)-2-(3′,5′-di- tert -butyl)-4-hydroxyphenyl)-propionic acid and sodium and potassium 1-(carboxy)-1-( N -methylamide)-2-(3′,5′-di- tert -butyl)-4-hydroxyphenyl)-propionates in the PM6 approximation make it possible to predict the structure and properties of the solvated structures. The energies of homolysis of the H-O bond D (OH) are calculated, and a linear dependence of the antioxidant activity on D (OH) for the structures of the studied compounds is demonstrated. The results make it possible to predict the properties of antioxidants in the biological environment. Content Type Journal Article Category Chemical Physics of Biological Processes Pages 836-845 DOI 10.1134/S1990793111090235 Authors A. A. Volod’kin, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia G. E. Zaikov, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia L. N. Kurkovskaya, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia E. B. Burlakova, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Equations for quantum trajectories in three dimensions are derived and applied to studying the reaction dynamics of the interaction of the chlorine atom with the hydrogen molecule. The velocities of quantum trajectories are determined from the nonstationary wave function preliminary calculated by integrating the Schrödinger equation using the grid method and an expansion in basis set. An ensemble of 60 quantum trajectories for the initial vibrational state ν 0 = 0 and rotational states j 0 = 0 and 4 is obtained. A detailed analysis of one of the reaction trajectories is conducted. The existence of the effect of tunneling in the system is confirmed. Content Type Journal Article Category Elementary Physicochemical Processes Pages 730-736 DOI 10.1134/S1990793111090028 Authors D. P. Babyuk, Fed’kovich Chernovitskii National University, Chernovtsy, Ukraine V. V. Nechiporuk, Fed’kovich Chernovitskii National University, Chernovtsy, Ukraine Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The dissociative excitation of doublet and octet levels of the manganese atom in collisions of slow electrons with manganese diiodide molecules is studied. At the exciting electron energy of 100 eV, the excitation cross sections for 28 and 12 transitions, respectively, from doublet and octet states of manganese atom are measured. In the exciting electron energy range of 0–100 eV, six optical excitation functions are recorded. The possible channels of the formation of excited manganese atoms at low electron energies are discussed. Content Type Journal Article Category Elementary Physicochemical Processes Pages 713-721 DOI 10.1134/S1990793111090119 Authors Yu. M. Smirnov, Moscow Power Engineering Institute (Technical University), Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    Quantum chemistry methods are used to investigate the mechanism of the reaction of ozone with the double bond of ethylene. It is shown that there are two possible reaction mechanism; concerted addition through a symmetrical transition state (Criegee mechanism) and nonconcerted addition through a biradical transition state (DeMore mechanism). In the single-determinant approximation, both mechanisms were described by using the QCISD, CCSD, and B3LYP methods. These methods give a reasonable ratio between the rates of the two reaction channels, with the rate constants being closer to the experiment when calculated by the CCSD and B3LYP methods. Multiconfiguration calculations are performed at the MRMP2 level. They also show the presence of both channels of the reaction and yield reasonable values of the rate constants for reaction channels and the ratio thereof. It is shown that the reaction of ethylene with ozone via the concerted addition mechanism is much faster. Content Type Journal Article Category Kinetics and Mechanism of Chemical Reactions. Catalysis Pages 790-796 DOI 10.1134/S1990793111090065 Authors B. E. Krisyuk, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia A. V. Maiorov, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, ul. Kosygina 4, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The parameters of a conical stabilizer and its effect on the aerodynamic characteristics of the high-speed air vehicle, in general, are examined. The flow characteristics of an high-speed air vehicle with a conical stabilizing device are analyzed. Simulation results are compared with experimental data. Qualitative features of the supersonic flow associated with the characteristics of the drag of an aerodynamic configuration with a stabilizing device in the form of a truncated cone are considered. Particular attention is paid to the physical aspects of the flow around the considered configurations and to elucidating the mechanisms responsible for a minimum in the drag coefficient of a wingless high-speed air vehicle. A general mechanism of occurrence of the minimum in the drag coefficient for aerodynamic configurations with a conical tail stabilizer is studied. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 582-588 DOI 10.1134/S1990793111040099 Authors A. N. Kravtsov, Zhukovsky Central Institute of Aerohydrodynamics, Zhukovskii, Moscow oblast, Russia T. Yu. Mel’nichuk, Zhukovsky Central Institute of Aerohydrodynamics, Zhukovskii, Moscow oblast, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    Electron transfer is an elementary chemical event involved in many biochemical reactions. Experiments have shown that some oxyacids participating in electron transport are capable of dissociative capture of low-energy electrons, a process indicative of the formation of a metastable anion. The present work reports the results of quantum-chemical simulations of the dissociative electron attachment to a number of oxyacids (H 3 PO 4 , H 2 SO 4 − , HPO 4 2− , H 2 SO 4 , HSO 4 − , B(OH) 4 − , HCOOH) with formation of a hydrogen atom in vacuum and in the aqueous medium. Phosphate is one of the most important building units of biological molecules, whereas formic acid can serve as a model of the −COOH group in amino acids, carboxylic acids, functional sites of enzymes, etc. The electron affinity of these oxyacids in the aquatic environment is positive and exceeds the energy of hydrogen atom abstraction. The proton of the OH group captures the electron, while the aquatic environment stabilizes it in the trapped state due to its polarizability. The data obtained provide a fresh look at the phenomenon of proton-assisted electron transfer and at the use of oxyacid buffers. Content Type Journal Article Category Elementary Physicochemical Processes Pages 748-764 DOI 10.1134/S1990793111090259 Authors A. S. Zubkov, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia V. I. Artyukhov, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia L. A. Chernozatonskii, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia O. S. Nedelina, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The acceleration ability of high explosives containing additives of activated and ultrafine aluminum was considered. It was demonstrated that different methods of activation of Al oxidation that make it possible to increase the rate of this process in air severalfold produce little or no effect on the acceleration ability of aluminized high explosives. The basic features of the behavior of Al in detonation waves that explain the results are formulated. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 610-615 DOI 10.1134/S1990793111040051 Authors V. Yu. Davydov, Research Institute for Machine Building, Moscow, Russia A. S. Gubin, Research Institute for Machine Building, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    The temperature dependence of the efficiency of laser initiation (λ = 1060 nm) of pure PETN with an open and closed surface and PETN with a light-scattering additive (0.5% MgO) and an open surface was studied. It was found that the closing of the surface and introduction of light-scattering additives leads to a change in the temperature dependence of the initiation threshold. The observed effect is associated with the specificity of the photoinduced fragmentation of PETN molecules in defective areas of the crystal lattice. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 658-660 DOI 10.1134/S199079311103016X Authors E. D. Aluker, Kemerovo State University, Kemerovo, Russia A. G. Krechetov, Kemerovo State University, Kemerovo, Russia A. Yu. Mitrofanov, Kemerovo State University, Kemerovo, Russia D. R. Nurmukhametov, Kemerovo Department of the Institute Coal Chemistry and Material Science, Siberian Branch, Russian Academy of Sciences, Kemerovo, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    Based on detailed kinetic calculations and experimental data, it is demonstrated that the emission of nitrogen oxides from detonation burner units (DBUs) is significantly lower than that from powerful conventional burners with similar characteristics. Under certain conditions, realized largely in DBUs with rotating detonation, the main component of the nitrogen oxides may turn out to be N 2 O. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 661-663 DOI 10.1134/S1990793111040166 Authors S. M. Frolov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. Ya. Basevich, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. S. Aksenov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia P. A. Gusev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. S. Ivanov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia S. N. Medvedev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia V. A. Smetanyuk, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia K. A. Avdeev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia F. S. Frolov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    Multidimensional simulations of the unsteady gasdynamic flow in the duct of an air-breathing pulse detonation engine (ABPDE) operating on propane gas and the flow around it in supersonic flight at Mach numbers M of 3.0 and an altitude of 9.3 and 16 km are performed. It is shown that, at a length and diameter of the duct of 2.12 m and 83 mm, respectively, an ABPDE with an air intake and a nozzle can operate in a cyclic mode at a repetition frequency of 48 Hz, with a rapid deflagration-to-detonation transition (DDT) occurring at a distance of 5–6 combustion chamber diameters. To determine the thrust performance of the ABPDE in flight conditions, a series of working cycles were simulated with consideration given to the external flow around the engine. Calculations showed that the specific impulse of the ABPDE is approximately 1700 s. This value is much higher than the specific impulse typical of ramjet engines operating on conventional combustion (1200–1500 s) and substantially lower than the specific impulse obtained for the atmospheric conditions at sea level at zero flight velocity (∼2500 s). Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 597-609 DOI 10.1134/S1990793111040075 Authors V. S. Ivanov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia S. M. Frolov, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    The physics of the formation of dynamic nonlinear resonances in an isolated Rydberg collisional complex is described. The development of the stochastic instability of Rydberg electron trajectories due to charge exchange in the complex is considered. The realization of the resonance in external statistic magnetic and electric fields is predicted to be accompanied by a significant narrowing of areas of stochastic motion with a concurrent decrease in the rates of the ionization of real quasimolecular systems proceeding through the migration over the Rydberg crowding of quantum states. Content Type Journal Article Category Elementary Physicochemical Processes Pages 537-545 DOI 10.1134/S1990793111040117 Authors M. Yu. Zakharov, Faculty of Physics, St. Petersburg State University, St. Petersburg, Russia N. N. Bezuglov, Faculty of Physics, St. Petersburg State University, St. Petersburg, Russia A. N. Klyucharev, Faculty of Physics, St. Petersburg State University, St. Petersburg, Russia A. A. Matveev, Institute of Semiconductor Physics, Siberian Branch of Russian Academy of Science, 630090 Novosibirsk, Russia I. I. Beterov, Institute of Semiconductor Physics, Siberian Branch of Russian Academy of Science, 630090 Novosibirsk, Russia O. Dulieu, Laboratoire Aime Cotton, CNRS, Campus d’Orsay, France Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    A theory of the NMR spectra of heterogeneous polymer systems is proposed that makes it possible to simulate signals observed over a wide temperature range with account of spectral diffusion. Based on this theory, a technique of rapid analysis of molecular structure parameters, including the degree of crystallinity and NMR line shape, is developed. The degree of crystallinity is demonstrated to be a linear function of the area under the NMR spectrum. It is shown that this dependence, universal for a given substance, makes it possible to reliably determine the degree of crystallinity over a wide temperature range (or the fraction of low-molecular additives in composites). The NMR spectra of chitosan is simulated and compared to experimental data. The universal dependence of the degree of crystallinity on the area under the spectrum of chitosan is calculated. A comparison with experimental signals allowed determining the degree of crystallinity. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 674-680 DOI 10.1134/S1990793111040191 Authors T. P. Kulagina, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia P. S. Manikin, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia G. E. Karnaukh, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia L. P. Smirnov, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    Results of measurements of the polarization of powdered PETN, TNT, and HMX are presented and the influence of an external electric field on the impact sensitivity of superfine PETN is studied. The experiments were conducted on a modified device no. 1. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 628-639 DOI 10.1134/S1990793111040130 Authors V. A. Borisenok, Sarov Physicotechnical Institute, Branch of the National Research Nuclear University MEPhI, Sarov, Russia A. S. Mikhailov, Russian Federal Nuclear Center, All-Russia Research Institute of Experimental Physics, Sarov, Russia V. A. Bragunets, Russian Federal Nuclear Center, All-Russia Research Institute of Experimental Physics, Sarov, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    In this review, some methods for speeding up the performance of multidimensional nuclear magnetic resonance (NMR) experiments are discussed. It is shown that, at a sufficiently high spectral sensitivity, which does not require multiple scanning with averaging, two-dimensional proton-correlation experiments (COSY and TOCSY) can be performed in less than one minute. A multifold decrease in the time of multidimensional experiments can be achieved by various methods, for example, by the direct excitation of resonance signals with a set of different frequencies obtained using the Hadamard matrix. Methods for reconstructing multidimensional NMR spectra based on the inverse Radon transform and a number of other promising methods are also considered Content Type Journal Article Category Structure of Chemical Compounds. Spectroscopy Pages 554-570 DOI 10.1134/S199079311104004X Authors Yu. E. Chernysh, Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia V. A. Volynkin, Kuban State University, Krasnodar, Russia D. V. Belov, Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    An analytical study of the migration of an embedded impurity atom over a solid surface under the influence of the diffusion of vacancies is presented. The case of small surface coverages of both vacancies ϑ v and impurity atoms ϑ i , with ϑ i ≪ ϑ v ≪ 1, is considered. It is shown that the realization of multiple collisions of a single impurity atom with vacancies imparts a Brownian character to its motion. At long times, the dependence of the mean square displacement on the time differs little from the linear, whereas the spatial density distribution is close to the Gaussian, features that makes it possible to introduce a diffusion coefficient. For the latter, an analytical expression is derived, which differs from the product of the diffusion coefficient of vacancies and their relative concentration only by a numerical factor η. The dependence of the diffusion coefficient of an impurity atom on the ratio of the frequency of its jumps to the frequency of jumps of vacancies is analyzed. In the kinetic mode, at ω ≪ 1, the diffusion coefficient of impurity atoms depends linearly on ω, whereas at ω ≫ 1, a saturation is observed; i.e., the dependence on the frequency of jumps of the impurity atom disappears. Nevertheless, the value of η remains less than unity, and no total entrainment of impurity atoms with vacancies occurs. Content Type Journal Article Category Dynamics of Phase Transitions Pages 525-529 DOI 10.1134/S1990793111020370 Authors A. S. Prostnev, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia B. R. Shub, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 3

Description:    Based on the postulate of competition between two mechanisms of fuel conversion (low-temperature autocatalysis (A) and high-temperature thermal self-acceleration (T) in the flame front, a method for determining the degree of staging S of the flame of a given fuel-air mixture is proposed. Zones with prevalence of each of these mechanisms, the activity of which depends on the initial fuel concentration C 0 , temperature T 0 , and pressure P , are identified. A quantitative method for determining S consists in calculating the ratio of the maximum rates of fuel and oxygen consumption and water formation in zones A ( A K i ) and T ( A K i ) from mass-spectrometric analysis of the flame front. The S 〈 1 values correspond to the monofront (before bifurcation), whereas S 〉 1, to the bifront (after bifurcation). Bifurcation point arises as a result of the increase of the negative temperature coefficient (NTC) associated with the difference A K i − T K i = ɛ becoming positive, which is the criterion of occurrence of bifurcation. At ɛ ≤ 0, in the profiles of the rates of fuel and oxygen consumption and water formation, the NTC zone between zones A and T expands. At ɛ 〉 0, the monofront turns into a bifront. It was established that the effect of T 0 on the shape of the curves of the rates of formation and accumulation of other combustion products typical of zone T, except for O 2 , fuel, and water, is small, if any. Experimental data on mass-spectrometric analysis of combustible mixtures of pentane with C 0 = α = 1.4, 1.5, and 1.7 are for the first time presented. Results of calculations of S from previously published data on probing the front of flames C 1 –C 6 hydrocarbon are presented. It is shown that S for all the flames is a smoothly varying function of C 0 to the bifurcation point. The dependence of S on T 0 is negative. Flames with the same values of S are identical. Content Type Journal Article Category Discussions Pages 701-711 DOI 10.1134/S199079311104018X Authors G. I. Ksandopulo, Institute of Combustion Problems, Almaty, Kazakhstan Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 4

Description:    To study the filtration combustion of coal in the presence of metal particles, a two-temperature mathematical model of a stationary process in a finite-size adiabatic reactor is proposed and examined. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 828-835 DOI 10.1134/S1990793111090247 Authors G. E. Zaslavskii, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia G. B. Manelis, Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, 142432 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The effect of the type of mathematical model on the results of numerical simulations of combustion in a flat model combustion chamber with a supersonic flow is considered. The process of formation of a flow with combustion in a chamber includes the propagation of the combustion wave along the chamber and the emergence of a pseudoshock structure. The results of nonstationary calculations by the explicit scheme using (1) the no-slip boundary condition at the chamber walls and the local time stepping procedure, (2) law-of-the-wall and the local time stepping procedure, and (3) law-of-the-wall and the fractional time stepping procedure are compared. Arguments in favor of the applicability of the latter approach to solving this class of problems are presented. The physical results obtained are analyzed. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 800-812 DOI 10.1134/S1990793111040105 Authors V. V. Vlasenko, Zhukovsky Central Institute of Aerohydrodynamics, Zhukovskii, Moscow oblast, 140160 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The applicability of the concept of the critical detonation diameter to evaluating the detonability of ideal and nonideal explosives is considered. Content Type Journal Article Category Combustion, Explosion, and Shock Waves Pages 813-815 DOI 10.1134/S1990793111090090 Authors V. I. Pepekin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia T. V. Gubina, National Research Nuclear University “MEPhI”, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    The results of studies of the thermal and microwave-assisted expansion of graphites oxidized with acids are presented. The expansion of oxidized graphites heated to 180–300°C for up to 30 min or exposed to microwave radiation for 3–60 s is demonstrated to be of stepwise character. The bulk density of oxidized graphites as a function of thermal expansion conditions and microwave irradiation duration is determined. The results of studies on the thermal expansion of polymer-oxidized graphite composite materials are reported. Optical microscopy is used to monitor changes in the mean diameter of the filler particles and the mean distances between them in composite materials based on PVC plastigel and low molecular silicone rubber upon heating to the point of emergence of electric conduction. Content Type Journal Article Category Effect of External Factors on Physicochemical Transformations Pages 780-786 DOI 10.1134/S1990793111090041 Authors V. N. Gorshenev, Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5

Description:    A model of the three-dimensional free-radical block polymerization of diallyl isophthalate to a limiting degree of conversion is developed. The core of the model is a reactor built on a cubic lattice of size 100 × 100 × 100. The influence of chain transfer to the monomer and of diffusion effect on the kinetic characteristics of the polymerization process is examined. Content Type Journal Article Category Chemical Physics of Polymer Materials Pages 861-869 DOI 10.1134/S1990793111090107 Authors E. D. Shakir’yanov, Birsk State Social Pedagogical Academy, Birsk, Bashkortostan, Russia R. R. Ismailov, Birsk State Social Pedagogical Academy, Birsk, Bashkortostan, Russia S. M. Usmanov, Birsk State Social Pedagogical Academy, Birsk, Bashkortostan, Russia Yu. M. Sivergin, Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, 119991 Russia Journal Russian Journal of Physical Chemistry B, Focus on Physics Online ISSN 1990-7923 Print ISSN 1990-7931 Journal Volume Volume 5 Journal Issue Volume 5, Number 5