School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, 30332-0100, USA.
Chemphyschem. 2012 Oct 22;13(15):3449-52. doi: 10.1002/cphc.201200529. Epub 2012 Jul 18.
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 CH(4), but not for CO(2), in ZIF-8.
吸气，呼气：介绍了一种有效的方法来评估框架灵活性对金属有机骨架（MOF）中分子扩散的作用，而无需为 MOF 定义经典力场。这些方法将 MOF 的从头算 MD 与扩散分子的经典 MD 模拟相结合。结果表明，在 ZIF-8 中，CH(4)的灵活性影响较大，但 CO(2)的灵活性影响较小。
