Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations
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- 作者：Daniel Holden ; Kim E. Jelfs ; Abbie Trewin ; David J. Willock ; Maciej Haranczyk ; Andrew I. Cooper
- 刊名：Journal of Physical Chemistry C
- 出版年：2014
- 出版时间：June 19, 2014
- 年：2014
- 卷：118
- 期：24
- 页码：12734-12743
- 全文大小：754K
- 年卷期：v.118,no.24(June 19, 2014)
- ISSN：1932-7455
文摘
Molecular dynamics simulations were used to investigate the diffusion of six small gas molecules in a crystalline porous organic cage, CC3. A flexible host model was used to simulate transient channel formation, the effects of which are reflected in the calculated diffusion coefficients for the six gases of 5.64 脳 10鈥?, 5.94 脳 10鈥?, 2.60 脳 10鈥?, 9.60 脳 10鈥?, 2.40 脳 10鈥?, and 1.83 脳 10鈥?0 m2 s鈥?, respectively, for H2, N2, CO2, CH4, Kr, and Xe. By contrast, a larger gas molecule, SF6, was predicted to be unable to diffuse in the pores of this material. We introduce a new method鈥攁 void space histogram鈥攖o analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.