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  • 1990-1994  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    A new equation of state for hard chain molecules (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 6633-6639 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present a new equation of state for hard chain fluids. This equation of state is developed by applying an extension of Wertheim's theory for associating fluids to a nonspherical reference fluid. Since the equation of state is developed in a similar manner to the statistical associating fluid theory (SAFT) we call this improved equation of state SAFT-Dimer (SAFT-D). The equation of state requires only the contact values of the hard sphere and hard disphere site–site correlation functions as input. We compare the compressibility factor from SAFT and SAFT-D with molecular simulation data for flexible hard chains with chain lengths of 16, 51, and 201 segments. The second virial coefficient and compressibility factor from SAFT-D are in better agreement with molecular simulation results than the generalized Flory dimer, TPT2, and Percus–Yevick compressibility equations of state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467021
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Intramolecular association in flexible hard chain molecules (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 6880-6887 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Due to the flexibility of associating polymer and protein molecules, intramolecular association can have a significant affect on the thermodynamic properties and structure of associating polymer and protein solutions. The equilibrium state is determined by the minimization of the appropriate free energy with respect to intermolecular association between like and unlike species and intramolecular association. As a first step to understanding this competition between intramolecular and intermolecular hydrogen bonding, we have conducted a molecular simulation study of flexible hard chain molecules that intramolecularly associate in the absence of intermolecular association. To explain the simulation results, we have developed a new simple and accurate theory of intramolecular association. By considering the limit of total bonding, we have also developed an accurate equation of state for hard rings. The theory is in good agreement with new molecular simulation results for intramolecularly associating hard chains, rigid hard rings, and bent triatomics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468317
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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