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  • 1
    Electronic Resource
    Electronic Resource
    A simple expression for radial distribution functions of pure fluids and mixtures (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 4672-4677 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple expression for the radial distribution function (RDF) of pure fluids and mixtures is presented. It satisfies the limiting conditions of zero density and infinite distance imposed by statistical thermodynamics. The equation contains seven adjustable parameters; they have been fitted to extensive literature data of RDF's for a Lennard-Jones fluid at different values of temperature and density. These in turn have been expressed as functions of reduced temperature and density, thus allowing a complete parametrization with respect to these variables using 21 parameters altogether with fairly good accuracy. The values of the reduced pressure and internal energy calculated by numerical integration of the completely parametrized equation compare fairly with literature molecular dynamics simulation results. The capability of the expression to fit to RDF's of mixtures has been checked against some of the extensive RDF simulation data of binary mixtures of Lennard-Jones fluids with different diameters available in the literature. Data pertaining to different molar fractions as well as to different εAA/εBB ratios have been considered, and the agreement between calculated and simulation curves has resulted satisfactory. The proposed expression can be used to calculate by integration related quantities such as compressibility, internal energy, pressure and, using the Kirkwood–Buff theory, the chemical potentials and partial molar volumes of the components of mixtures for which RDF data are available. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470654
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  • 2
    Electronic Resource
    Electronic Resource
    A single-theory approach to the prediction of solid–liquid and liquid–vapor phase transitions (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 9580-9587 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For simultaneous prediction of solid–liquid and liquid–vapor phase transitions it has been customary to apply two different theories for solid and fluid phases. A single-theory approach will be desirable to answer many of the fundamental problems of molecular theory and their relationship with macroscopic behavior of the matter. Based on a modified version of the cell model of statistical mechanics, a single-theory approach for simultaneous prediction of solid–liquid and liquid–vapor phase transitions is presented here. In developing this theory the order–disorder transition is considered as the essential feature of the fusion and a new function for the potential energy field inside a single-occupancy cell is derived. By reporting the variations of total pressure of the macroscopic system with respect to temperature and volume the nature of the various phase transitions in the system are evaluated and discussed. Variations of the radial distribution function of the molecules in the system with intermolecular distance, temperature, and volume are reported for various phases of matter. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472790
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  • 3
    Electronic Resource
    Electronic Resource
    Perturbation and Variational Approaches to Equilibrium Thermodynamics of Gases, Liquids, and Phase Transitions (1970)
    s.l. : American Chemical Society
    Industrial & engineering chemistry 62 (1970), S. 12-29 
    Details
    ISSN: 1520-5045
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ie50728a004
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  • 4
    Electronic Resource
    Electronic Resource
    Density expansion (DEX) mixing rules: Thermodynamic modeling of supercritical extraction (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 406-413 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Conformal solution theory and the density expansion expression of the radial distribution function of fluids are used to derive a set of mixing rules. The new mixing rules are composition, density, and temperature dependent. To test the new mixing rules they are used for thermodynamic modeling of supercritical extraction. Comparison of the result of calculation by the mixing rules with the van der Waals mixing rules indicates a profound improvement over the latter in prediction of properties of mixtures consisting of species with large molecular size and shape differences.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448761
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  • 5
    Electronic Resource
    Electronic Resource
    A fluctuation solution theory of activity coefficients: phase equilibria in associating molecular solutions (1990)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 94 (1990), S. 3148-3152 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100370a073
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  • 6
    Electronic Resource
    Electronic Resource
    The concentrations of electrolytes in charged cylindrical pores: The hydrostatic hypernetted chain/mean spherical approximation (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 3832-3840 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The zeroth order (hydrostatic) approximation for inhomogeneous system is applied in the hypernetted chain/mean spherical (HNC/MSA) equations for charged cylindrical pores. The derived equations are introduced as hydrostatic hypernetted chain/mean spherical approximation (HHNC/MSA). These equations are solved using the collocation version of the finite element method. Equilibrium density profiles and mean electrostatic potential profiles are presented and compared with the results of HNC/MSA equations. Density profiles and Exclusion coefficient profiles for 1:1 and 1:2 electrolytes are also compared with the grand canonical Monte Carlo (GCMC) data. Good agreement between the present calculations and GCMC data are observed. Quantitative differences between the present calculations and HNC/MSA are found which are especially significant for large pore diameters and high electrolyte concentrations. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471036
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  • 7
    Electronic Resource
    Electronic Resource
    Bioseparations: Design and Engineering of Partitioning Systems (1989)
    [s.l.] : Nature Publishing Company
    Nature biotechnology 7 (1989), S. 686-688 
    Details
    ISSN: 1546-1696
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: [Auszug] By the year 2000, the world biochemical market will reach an estimated $40–100 billion1. Bioprocess engineering is a vital (but currently weak) link between lab discoveries and the fulfillment of this commercialization potential. To strengthen the link, researchers are exploring ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/nbt0789-686
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  • 8
    Electronic Resource
    Electronic Resource
    Surface tension prediction for pure fluids (1996)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 42 (1996), S. 1425-1433 
    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: For the surface tension of organic compounds, σ = [ P·(ρl - ρv)]4 is proposed where P = P0·(1 - Tr)0.37·Tr·exp(0.30066/Tr + 0.86442·Tr9). ρl and ρv are molar densities of liquid and vapor, respectively, Tr = T/Tc, and P0 is a temperature-independent, compound-dependent constant similar to Sugden's parachor. This new expression, derived from statistical-mechanics, represents the experimental surface tension data of 94 different organic compounds within 1.05 AAD%. We also propose P0 = 39.6431· [0.22217 - 2.91042 × 10-3·(R*/Tbr2)·Tc13/12/Pc5/6] as a corresponding-states expression to correlate the temperature-independent parameter P0 for various compounds. Here, R* = Rm,ref, Rm is the molar refraction, Rm,ref is the molar refraction of the reference fluid (methane), and Tbr is the reduced normal boiling point. When this generalized expression is used, surface tensions for all 94 compounds can be predicted within 2.57 AAD% at all temperatures investigated.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690420523
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