A direct method for determination of chemical potential with molecular dynamics simulations
作者： Richard L. Rowley , Timothy D. Shupe , Matthew W. Schuck
DOI: 10.1080/00268979400100614
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摘要: A new direct method for the determination of chemical potentials from molecular dynamics simulations is proposed. This paper focuses on development and testing binary mixtures Lennard-Jones fluids. The proposed uses a semipermeable membrane to mimic an osmotic experiment. excess potential obtained directly pressure that develops across equilibrium mole fraction component which permeable. capable accurate either in range 0·2 < xi 1. Gibbs-Duhem equation can be used conjunction with individual above obtain free energy over entire composition range. was tested various size ratios by comparison energies osm...
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