A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials
Journal Article (Journal Article)
Three different molecular dynamics methods (EMD, EF-NEMD, and DCV-GCMD) were compared for the calculation of nonequilibrium transport coefficients in microporous materials. Two different pore systems were examined: An idealized pore of varying pore diameter formed from an fcc lattice of oxygen atoms, and an actual AlPO4-5 zeolite pore. For all cases, the transport coefficients calculated from EMD and EF-NEMD agreed with each other. The transport coefficient computed in a DCV-GCMD simulation varied. The results lead to the conclusion that EMD or EF-NEMD are the best methods to use when examining diffusion along a pore, and that boundary-driven techniques such as DCV-GCMD are better suited for examining interfacial transport.
Full Text
Duke Authors
Cited Authors
- Arya, G; Chang, HC; Maginn, EJ
Published Date
- November 1, 2001
Published In
Volume / Issue
- 115 / 17
Start / End Page
- 8112 - 8124
International Standard Serial Number (ISSN)
- 0021-9606
Digital Object Identifier (DOI)
- 10.1063/1.1407002
Citation Source
- Scopus