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