Diffusion and separation of CH4/N2 in pillared graphene nanomaterials: A molecular dynamics investigation
Diffusion and separation of CH4/N2 in pillared graphene nanomaterials: A molecular dynamics investigation
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CH4/N2 在柱撑石墨烯纳米材料中的扩散和分离：分子动力学研究
DOI：
10.1016/j.cplett.2016.08.044
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发表时间：
2016-09-01
影响因子：
2.8
通讯作者：
Wei, Shuxian
中科院分区：
文献类型：
--
作者：
Zhou, Sainan;Lu, Xiaoqing;Wei, Shuxian
用分子动力学方法研究了CH 4/N2-在柱撑石墨烯中的扩散和分离。与（7，7）碳纳米管相比，（6，6）碳纳米管柱撑石墨烯具有更高的CH 4对N2的扩散和选择性，这是由于孔的拓扑结构和相互作用能的协同作用。较强的相互作用有利于CH 4先于N2-进入CNT，较高的压力有利于CH 4更容易通过CNT。相对浓度分布表明，在低压下，CH 4比N-2更快地达到平衡状态。我们的研究结果突出了柱撑石墨烯在气体净化和分离中的潜在用途。(C)2016爱思唯尔B. V.保留所有权利。
Diffusion and separation of CH4/N-2 in pillared graphene were investigated by molecular dynamics. The pillared graphene with (6, 6) carbon nanotube (CNT) exhibited the higher diffusion and selectivity of CH4 over N-2 than that with (7, 7) CNT due to the cooperative effect of pore topological characteristics and interaction energy. The stronger interaction facilitated CH4 to enter CNT prior to N-2, and higher pressure promoted CH4 to pass CNT more easily. The relative concentrations profiles showed that CH4 reached equilibrium state faster than N-2 at low pressure. Our results highlight potential use of pillared graphene in gas purification and separation. (C) 2016 Elsevier B.V. All rights reserved.