Holden, Daniel and Jelfs, Kim E. and Trewin, Abbie and Willock, David J. and Haranczyk, Maciej and Cooper, Andrew I. (2014) Gas diffusion in a porous organic cage : analysis of dynamic pore connectivity using molecular dynamics simulations. The Journal of Physical Chemistry C, 118 (24). 12734–12743. ISSN 1932-7447
Full text not available from this repository.Abstract
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 × 10–8, 5.94 × 10–9, 2.60 × 10–9, 9.60 × 10–9, 2.40 × 10–9, and 1.83 × 10–10 m2 s–1, 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—a void space histogram—to analyze dynamic pore topologies and to graphically illustrate the structural factors determining guest diffusion.