Gradient-driven diffusion using dual control volume grand canonical molecular dynamics
- Sandia National Labs., Albuquerque, NM (United States). Materials Simulation Science Dept.
- 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 Lab. (SNL-NM), 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; TRN: AHC2DT05%%49
- Resource Relation:
- Conference: Innovative materials in advanced energy technologies, Florence (Italy), 14-19 Jun 1998; Other Information: PBD: 14 Jun 1998
- Country of Publication:
- United States
- Language:
- English
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