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  • 1
    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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    Paper (German National Licenses)
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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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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Improvement on Lennard-Jones–Devonshire theory for predicting liquid–solid phase transition (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 10236-10241 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper the potential energy of the Lennard-Jones and Devonshire (LJD) model has been corrected to increase its PVT prediction abilities. The correction of potential energy is done in two ways (i) taking the coordination number as a function of temperature and volume to improve the second virial prediction ability and (ii) taking pair correlation effects into account to improve the phase transition prediction ability. The results of calculations indicate improvement both on PVT behavior in the above range of variation especially on the phase transition prediction ability in solid–liquid and vapor–liquid regions. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480373
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    Paper (German National Licenses)
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