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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5653-5661 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: By employing the Massieu formalism presented in the preceding paper, Monte Carlo methods and extrapolation techniques are combined to simulate polymers with chain-length polydispersity. Semigrand canonical and grand canonical ensembles supplemented by identity exchange moves and expanded-ensemble moves have been tailored to simulate both thermodynamic properties and the structure of various coarse-grained model systems. It is demonstrated that the proposed methods can be used to simulate systems with arbitrary molecular weight distribution (e.g., to match experimental data), bulk-pore partitioning of polymer solutions, and liquid–liquid equilibrium of polydisperse polymer melts. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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