Direct molecular simulation of gradient-driven diffusion
- Materials Simulation Science Department, Sandia National Laboratories, P.O. Box 5800, Albuquerque, New Mexico 87185-1111 (United States)
- Department of Chemical Engineering, Texas AM University, College Station, Texas 77843-3122 (United States)
Recent work in the active area of grand canonical molecular dynamics methods is first briefly reviewed followed by an overview of the dual control volume grand canonical molecular dynamics (DCV-GCMD) method, designed to enable the dynamic simulation of a system with a steady-state chemical potential gradient. A short review of the methods and systems used to prototype the DCV-GCMD method and its parallel implementation follows. Finally a new, novel implementation of the DCV-GCMD method that enables the establishment of a steady-state chemical potential gradient in a multicomponent system without having to insert or delete one of the components is presented and discussed. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 659307
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 109; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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