Direct molecular simulation of gradient-driven diffusion of large molecules using constant pressure

Dual control volume grand canonical molecular dynamics (DCV-GCMD) is a boundary-driven nonequilibrium molecular-dynamics technique for simulating gradient-driven diffusion in multicomponent systems. Two control volumes are established at opposite ends of the simulation box. Constant temperature and...

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Veröffentlicht in:	Journal of Chemical Physics 1999-06, Vol.110 (22), p.10693-10705
Hauptverfasser:	Thompson, Aidan P., Heffelfinger, Grant S.
Format:	Artikel
Sprache:	eng
Schlagworte:	BINARY MIXTURES DIFFUSION ENGINEERING NOT INCLUDED IN OTHER CATEGORIES FLUIDS MOLECULAR DYNAMICS METHOD MOLECULES POTENTIALS PRESSURE CONTROL SIMULATION STEADY-STATE CONDITIONS
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