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Gradient-Driven Diffusion Using Dual Control Volume Grand Canonical Molecular Dynamics (DCV-GCMD)

Published online by Cambridge University Press:  10 February 2011

Frank Van Swol
Affiliation:
Parallel Computational Sciences Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-1111
Grant S. Heffelfinger
Affiliation:
Parallel Computational Sciences Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-1111
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Abstract

Recently we developed a new nonequilibrium molecular simulation method [1] 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 μi of a species i. Restricting the insertions and deletions to two separate control volumes (CV's) one can apply different μ'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. We 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 we 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.

Type
Research Article
Copyright
Copyright © Materials Research Society 1996

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References

1. Heffelfinger, G. S. and Swol, F. van, J. Chem. Phys. 100, p. 7548 (1993).CrossRefGoogle Scholar
2. Heffelfinger, G.S., in preparation.Google Scholar
3. Plimpton, S. J., J. Comp. Phys., 117, p. 1 (1995) and references therein.CrossRefGoogle Scholar
4. Heffelfinger, G. S. and Lewitt, M. E., J. Comp. Chem., to appear (1995).Google Scholar
5. Lupkowski, M. and Swol, F. van, J. Chem. Phys., 93, p. 737 (1990).CrossRefGoogle Scholar
6. Taylor, R. and Krishna, R., Multicomponent Mass Transfer, John Wiley, New York, 1993.Google Scholar
7. Arnold, K. R. and Toor, H. L., AIChE J., 13, p. 909 (1967).CrossRefGoogle Scholar

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