Selective occupancy of methane by cage symmetry in TBAB ionic clathrate hydrate.
Selective occupancy of methane by cage symmetry in TBAB ionic clathrate hydrate.
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DOI：
10.1039/c6cc00264a
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发表时间：
2016-04
影响因子：
4.9
通讯作者：
S. Muromachi;K. Udachin;S. Alavi;R. Ohmura;J. Ripmeester
中科院分区：
文献类型：
--
作者：
S. Muromachi;K. Udachin;S. Alavi;R. Ohmura;J. Ripmeester
通过单晶 XRD 和 MD 模拟研究了 TBAB 离子笼形水合物的两个不同十二面体笼中捕获的甲烷。笼类型上的相对 CH4 占据量与 CO2 的相对占据量相反，这说明了笼对称性与客体形状和动力学之间的相互作用，从而说明了气体选择性。
Methane trapped in the two distinct dodecahedral cages of the ionic clathrate hydrate of TBAB was studied by single crystal XRD and MD simulation. The relative CH4 occupancies over the cage types were opposite to those of CO2, which illustrates the interplay between the cage symmetry and guest shape and dynamics, and thus the gas selectivity.