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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 11999-12010 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Novel formulations of Gibbs-Duhem integrations are proposed to trace phase diagrams for multicomponent fluid mixtures, including generalized bubble-dew lines, whereby the composition of one of the phases is specified, but may not be constant along the integration path. The algorithms presented in this work constitute an extension of a recently proposed pseudo-ensemble framework. Different types of phase equilibrium calculations with open ensembles are cast into a unique formulation, which leads to a simple and flexible integration scheme for stepping along a coexistence line. This approach is applied to trace phase diagrams for systems described by realistic force fields, including hydrocarbon mixtures. A variant of a Gibbs ensemble that permits simulation of bubble-dew point pressures is also implemented. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
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