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 - Molecular dynamics simulations of gas selectivity in amorphous porous molecular solids
AU - Jiang, Shan
AU - Jelfs, Kim
AU - Holden, Dan
AU - Hasell, Tom
AU - Chong, Sam
AU - Haranczyk, M
AU - Trewin, Abbie
AU - Cooper, Andy
PY - 2013
Y1 - 2013
N2 - Some organic cage molecules have structures with protected, internal pore volume that cannot be in-filled, irrespective of the solid-state packing mode: that is, they are intrinsically porous. Amorphous packings can give higher pore volumes than crystalline packings for these materials, but the precise nature of this additional porosity is hard to understand for disordered solids that cannot be characterized by X-ray diffraction. We describe here a computational methodology for generating structural models of amorphous porous organic cages that are consistent with experimental data. Molecular dynamics simulations rationalize the observed gas selectivity in these amorphous solids and lead to insights regarding self-diffusivities, gas diffusion trajectories, and gas hopping mechanisms. These methods might be suitable for the de novo design of new amorphous porous solids for specific applications, where “rigid host” approximations are not applicable.
AB - Some organic cage molecules have structures with protected, internal pore volume that cannot be in-filled, irrespective of the solid-state packing mode: that is, they are intrinsically porous. Amorphous packings can give higher pore volumes than crystalline packings for these materials, but the precise nature of this additional porosity is hard to understand for disordered solids that cannot be characterized by X-ray diffraction. We describe here a computational methodology for generating structural models of amorphous porous organic cages that are consistent with experimental data. Molecular dynamics simulations rationalize the observed gas selectivity in these amorphous solids and lead to insights regarding self-diffusivities, gas diffusion trajectories, and gas hopping mechanisms. These methods might be suitable for the de novo design of new amorphous porous solids for specific applications, where “rigid host” approximations are not applicable.
U2 - 10.1021/ja407374k
DO - 10.1021/ja407374k
M3 - Journal article
VL - 135
SP - 17818
EP - 17830
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 47
ER -