Direct molecular simulation of gradient-driven diffusion

Aidan P. Thompson, David M. Ford, Grant S. Heffelfinger

Research output: Contribution to journalArticlepeer-review

72 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)6406-6414
Number of pages9
JournalJournal of Chemical Physics
Volume109
Issue number15
DOIs
StatePublished - 1998

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