Gradient-driven diffusion using dual control volume grand canonical molecular dynamics

Technical Report · Sun Jun 14 00:00:00 EDT 1998

DOI:https://doi.org/10.2172/653967· OSTI ID:653967

Thompson, A M; Ford, D M ^[1]; Heffelfinger, G S ^[2]

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1. Sandia National Labs., Albuquerque, NM (United States). Materials Simulation Science Dept.
2. Texas A and M Univ., College Station, TX (United States). Dept. of Chemical Engineering

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 is first briefly reviewed. A new, novel implementation of the method which 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 then presented and discussed.

• Research Organization: Sandia National Labs., Albuquerque, NM (United States)
• Sponsoring Organization: USDOE Office of Financial Management and Controller, Washington, DC (United States)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 653967
• Report Number(s): SAND--98-0880C; CONF-980604--; ON: DE98004677; BR: YN0100000
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
BINARY MIXTURES
CONCENTRATION RATIO
DIFFUSION
DISTRIBUTION
MOLECULAR DYNAMICS METHOD
THEORETICAL DATA