Gradient-driven diffusion using dual control volume grand canonical molecular dynamics (DCV-GCMD)
- Sandia National Labs., Albuquerque, NM (United States). Parallel Computational Sciences Dept.
Recently the authors developed a new nonequilibrium molecular simulation method that allows the direct study of interdiffusion in multicomponent mixtures. The method combines stochastic insertion and deletion moves characteristic of grand canonical (GC) simulations with molecular dynamics (MD) to control the chemical potential {mu}{sub i} of a species i. Restricting the insertions and deletions to two separate control volumes (CV`s) one can apply different {mu}{sub i}`s in distinct locations, and thus create chemical potential gradients. DCV-GCMD can be used to study transient phenomena such as the filling of micropores or used in steady-state mode to determine the diffusion coefficients in multicomponent fluid mixtures. They report on the effects of molecular interactions and demonstrate how in a sufficiently nonideal ternary mixture this can lead to up-hill or reverse diffusion. In addition they introduce a novel extension of DCV-GCMD that is specifically designed for the study of gradient-driven diffusion of molecules that are simply too large to be inserted and deleted.
- Research Organization:
- Sandia National Laboratories (SNL), Albuquerque, NM, and Livermore, CA (United States)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 488978
- Report Number(s):
- CONF-951155-; ISBN 1-55899-311-8; TRN: IM9728%%169
- Resource Relation:
- Conference: Fall meeting of the Materials Research Society (MRS), Boston, MA (United States), 27 Nov - 1 Dec 1995; Other Information: PBD: 1996; Related Information: Is Part Of Materials theory, simulations, and parallel algorithms; Kaxiras, E. [ed.] [Harvard Univ., Cambridge, MA (United States)]; Joannopoulos, J. [ed.] [Massachusetts Inst. of Tech., Cambridge, MA (United States)]; Vashishta, P.; Kalia, R.K. [eds.] [Louisiana State Univ., Baton Rouge, LA (United States)]; PB: 627 p.; Materials Research Society symposium proceedings, Volume 408
- Country of Publication:
- United States
- Language:
- English
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