Title | A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials |
Publication Type | Journal Article |
Year of Publication | 2001 |
Authors | G Arya, H-C Chang, and EJ Maginn |
Journal | The Journal of Chemical Physics |
Volume | 115 |
Start Page | 8112 |
Issue | 17 |
Pagination | 8112 - 8124 |
Date Published | 11/2001 |
Abstract | 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. |
DOI | 10.1063/1.1407002 |
Short Title | The Journal of Chemical Physics |