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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 8444-8456 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A unified framework is developed to describe extrapolations from simulations performed in either a single system box or two subsystems at equilibrium (i.e., Gibbs ensembles). It is shown that the Gibbs ensemble can be used in conjunction with histogram reweighting and pseudo-ensemble techniques in order to map out more effectively different kinds of phase diagrams, in particular for binary and ternary systems. These extrapolation schemes allow the use of different phase-equilibrium specifications, some of which could not be simulated by conventional approaches. Novel semi-open and osmotic Gibbs ensembles are also described as counterparts of single-phase open and osmotic ensembles, respectively. Applications of the proposed methods are presented to the simulation of pressure-composition diagrams, bubble lines, and isoenthalpic partitioning. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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