Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Gas diffusion in a porous organic cage
T2 - analysis of dynamic pore connectivity using molecular dynamics simulations
AU - Holden, Daniel
AU - Jelfs, Kim E.
AU - Trewin, Abbie
AU - Willock, David J.
AU - Haranczyk, Maciej
AU - Cooper, Andrew I.
PY - 2014/6/19
Y1 - 2014/6/19
N2 - 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.
AB - 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.
U2 - 10.1021/jp500293s
DO - 10.1021/jp500293s
M3 - Journal article
VL - 118
SP - 12734
EP - 12743
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 24
ER -