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 language||English (US)|
|Number of pages||9|
|Journal||Journal of Chemical Physics|
|State||Published - Apr 22 2003|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry