Abstract
Breathe in, breathe out: Efficient methods are introduced for assessing the role of framework flexibility on molecular diffusion in metal-organic frameworks (MOFs) that does not require defining a classical forcefield for the MOF. These methods combine ab initio MD of the MOF with classical MD simulation of the diffusing molecules. The effects of flexibility are shown to be large for CH4, but not for CO2, in ZIF-8 (see picture).
Original language | English (US) |
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Pages (from-to) | 3449-3452 |
Number of pages | 4 |
Journal | ChemPhysChem |
Volume | 13 |
Issue number | 15 |
DOIs | |
State | Published - Oct 22 2012 |
Keywords
- diffusion
- membranes
- metal-organic framework
- molecular dynamics
- molecular modeling