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  • 1
    Electronic Resource
    Electronic Resource
    Effects of polydispersivity on the phase behavior of the aqueous two-phase polymer systems (1988)
    s.l. : American Chemical Society
    Macromolecules 21 (1988), S. 3088-3095 
    Details
    ISSN: 1520-5835
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ma00188a029
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  • 2
    Electronic Resource
    Electronic Resource
    Computer simulation of acetonitrile and methanol with ab initio-based pair potentials (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 5401-5406 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This study address the adequacy of ab initio pair interaction energy potentials for the prediction of macroscopic properties. Recently, Bukowski et al. [J. Phys. Chem. A 103, 7322 (1999)] performed a comprehensive study of the potential energy surfaces for several pairs of molecules using symmetry-adapted perturbation theory. These ab initio energies were then fit to an appropriate site–site potential form. In an attempt to bridge the gap between ab initio interaction energy information and macroscopic properties prediction, we performed Gibbs ensemble Monte Carlo (GEMC) simulations using their developed pair potentials for acetonitrile and methanol. The simulations results show that the phase behavior of acetonitrile is well described by just the pair interaction potential. For methanol, on the other hand, pair interactions are insufficient to properly predict its vapor-liquid phase behavior, and its saturated liquid density. We also explored simplified forms for representing the ab initio interaction energies by refitting a selected range of the data to a site–site Lennard-Jones and to a modified Buckingham (exponential-6) potentials plus Coulombic interactions. These were also used in GEMC simulations in order to evaluate the quality and computational efficiency of these different potential forms. It was found that the phase behavior prediction for acetonitrile and methanol are highly dependent on the details of the interaction potentials developed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1289888
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  • 3
    Electronic Resource
    Electronic Resource
    Phase diagram of the four-dimensional Lennard-Jones fluid (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 8043-8047 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used the Gibbs ensemble Monte Carlo method to investigate fluids in the N dimensional space. We consider the practical way to perform these simulations and give expressions for the long-range corrections. Results for the four-dimensional Lennard-Jones fluid are presented. The calculated phase diagram and several thermodynamic properties for this fluid are given. Estimates of the critical point and the critical exponent are obtained from the phase diagram. The simulations were performed with two different simulation techniques: random choice and a fixed sequence of Monte Carlo steps. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480138
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  • 4
    Electronic Resource
    Electronic Resource
    Thermophysical properties: What have we learned recently, and what do we still need to know? (1994)
    Springer
    International journal of thermophysics 15 (1994), S. 1013-1035 
    Details
    ISSN: 1572-9567
    Keywords: data needs ; models ; modeling needs ; phase behavior ; thermodynamic ; properties ; thermophysical properties ; transport properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Some recent developments in the areas of measurement, prediction, and correlation of thermophysical properties and phase behavior are reviewed. However. important problems remain, and some of these are not being addressed. Here a number of thermophysical properties problem areas are identified based on the prejudices of the author and a small survey of friends and colleagues in industry and academia. Many of the problems arise as result of changes in industrial emphasis, for example, from chemicals to materials and pharmaceuticals, changes in federal or local regulations permitting lower air and water emissions, changes in technology, and an interest in determining the fate of chemicals in the environment. Some of the research needs, both experimental and theoretical. to deal with these problems are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01458812
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  • 5
    Electronic Resource
    Electronic Resource
    Local compositions and the square-well fluid (1986)
    Springer
    International journal of thermophysics 7 (1986), S. 367-379 
    Details
    ISSN: 1572-9567
    Keywords: density ; local composition ; Monte Carlo method ; square-well fluid ; statistical mechanics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Many applied thermodynamic models are based on the local composition concept, that is, that the composition of neighboring molecules around a central molecule is different from the bulk fluid composition. In this paper we consider the rigorous calculation of local compositions for a model mixture of squarewell molecules via statistical mechanics using Monte Carlo simulations and integral equation theory. The results show that the currently available models do not correctly describe the density and composition dependence of the local structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00500162
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  • 6
    Electronic Resource
    Electronic Resource
    A continuous dilution method for phase diagram determination (1994)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 40 (1994), S. 1574-1579 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A relatively simple continuous dilution method with on-line spectrophotometric measurement has been used to determine the phase transition boundaries of aqueous two-phase polymer systems. The observed range of compositions over which the phase transition occurs is dominated by the polydispersity of the polymers, but also is a function of the dilution path followed. The binodal curve obtained by the continuous dilution method agrees well with the results obtained by the traditional method of phase equilibration, separation and analysis of liquid chromatography, which is slower and requires more expensive equipment.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690400915
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  • 7
    Electronic Resource
    Electronic Resource
    Surface diffusion of adsorbable gases through porous media (1972)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 18 (1972), S. 39-42 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: An activated diffusion, or site-hopping, mechanism is used to describe surface diffusion of gases through porous media. This analysis provides a useful and accurate method for correlating data at submonolayer coverages on energetically heterogeneous surfaces. The data needed to use this correlation are surface area and pore structure of the adsorbent, adsorption isotherms at two or more temperatures, and the activation energy for migration. The former quantities are easily determined from Knudsen diffusion and adsorption measurements, while the activation energy can be found from a single permeability measurement. Predictions made in this way show excellent agreement with experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690180108
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  • 8
    Electronic Resource
    Electronic Resource
    Effect of temperature on the phase equilibrium of aqueous two-phase polymer systems (1993)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 39 (1993), S. 1976-1984 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: We report experimental data showing the effect of temperature on polymer partitioning in the dextran (DEX500)-polyethylene glycol (PEG8000)-water system. Increasing temperature increases the concentration of PEG in the top phase and decreases the concentration of DEX in the bottom phase. A solution thermodynamic model based on local compositions with temperature-dependent parameters correlates the experimental data well, and an efficient Gibbs-free energy minimization algorithm for phase equilibrium calculations is described. The partial molar enthalpies and entropies of each of the solutes, calculated with the model, are negative and decrease in magnitude as temperature increases.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690391208
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  • 9
    Electronic Resource
    Electronic Resource
    Local composition model for chainlike molecules: A new simplified version of the perturbed hard chain theory (1986)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 32 (1986), S. 1726-1734 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: A simple analytical equation for chainlike molecules interacting with square-well potential is derived by replacing the complicated attractive term in the perturbed hard chain theory (PHCT) of Beret, Donohue, and Prausnitz with a theoretical but simple expression derived by Lee, Lombardo, and Sandler. The resulting simplified perturbed hard chain theory (SPHCT) reproduces both experimental vapor pressure and liquid density data for a number of fluids over a wide temperature and pressure range with good accuracy.The three pure-component parameters in the SPHCT have been obtained for several n-alkanes and multipolar fluids. Average errors in predicted vapor pressures and liquid densities, over a wide temperature and pressure range, are about 3 and 4%, respectively. Preliminary mixture calculations indicate that the SPHCT predicts K factors and Henry's constants with reasonable accuracy without the use of any binary parameters.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690321016
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  • 10
    Electronic Resource
    Electronic Resource
    A thermodynamic model for two-phase aqueous polymer systems (1988)
    New York, NY [u.a.] : Wiley-Blackwell
    Biotechnology and Bioengineering 32 (1988), S. 1158-1164 
    Details
    ISSN: 0006-3592
    Keywords: Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bit.260320909
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