Two general methods for grand canonical ensemble simulation of molecules with internal flexibility

Shaji Chempath, Louis A. Clark, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Two simulation schemes for combining grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) are presented. The MD moves help to explore the intramolecular degrees of freedom of molecules during GCMC simulation. It is found that both new simulation schemes are useful for studying adsorption of flexible molecules in microporous materials such as zeolites. Moreover, these schemes could be used for molecular simulation of adsorption when the zeolite lattice is considered flexible.

Original languageEnglish (US)
Pages (from-to)7635-7643
Number of pages9
JournalJournal of Chemical Physics
Volume118
Issue number16
DOIs
StatePublished - Apr 22 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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