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- Cooper, Andrew I., et al. Show all 6 Authors
- The Journal of Physical Chemistry C 2017 v.121 no.28 pp. 15211-15222
- computer simulation; computer software; cyclodextrins; krypton; materials; molecular dynamics; rapid methods; screening; xenon
- ... We performed a computational screening of previously reported porous molecular materials, including porous organic cages, cucurbiturils, cyclodextrins, and cryptophanes, for Xe/Kr separation. Our approach for rapid screening through analysis of single host molecules, rather than the solid state structure of the materials, is evaluated. We use a set of tools including in-house software for structur ...
- Cooper, Andrew I., et al. Show all 9 Authors
- The Journal of Physical Chemistry C 2015 v.119 no.39 pp. 22577-22586
- cyclohexanes; molecular dynamics; nitrogen; porosity; simulation models; sorption
- ... 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 < 1. Gas access to formally occluded voids was found to be allowed through a cooperative diffusion mechanism that requires the presence of the guest for the channel t ...