Tunable Porosity through Cooperative Diffusion in a Multicomponent Porous Molecular Crystal
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A combination of different molecular simulation techniques was used to begin to uncover the mechanism behind the compositional tuning of gas sorption behavior in a multicomponent porous molecular crystal, CC1·CC3n·CC41–n, where 0 n CC4 allowing more facile nitrogen diffusion than the cyclohexane vertices in CC3. A combination of sorption simulations, void analysis, and statistical calculations suggests the diffusion mechanism may rely upon the presence of two CC4 molecules adjacent to the occluded voids.
创建时间：
2016-04-20
