Key Laboratory of Electronic and Information Engineering (Southwest Minzu University), State Ethnic Affairs Commission, Chengdu, 610041, China.
General Education Department, Sichuan Police College, Luzhou, 646000, China.
J Mol Graph Model. 2021 Jul;106:107911. doi: 10.1016/j.jmgm.2021.107911. Epub 2021 Mar 30.
The C/C hydrocarbon gas separation characteristics of nanoporous carbon molecular sieves (CMS) are studied using DFT calculations and MD simulations. To efficiently separate the equimolar CH/CH and CH/CH gas mixtures, CNT gas transport channels are embed between the polyphenylene membranes which created structural deformation for both CNT and membrane. The adsorption and permeation of gas molecules via CMS and the effect of nanochannel density and electric field on gas selectivity are analyzed. In addition to the direct permeation, gas molecules that adsorbed on the NPG surface also making a significant contribution to the gas permeability comes from a surface mechanism. Results also uncovered that the gas selectivity is enhanced by the electric field along the + x and +y axes, whereas reduced by the electric field along the + z and -z axes. Plainly, this CMS provides a feasible way for the efficient separation of the C/C organic gas mixtures.
采用密度泛函理论（DFT）计算和分子动力学（MD）模拟研究了纳米多孔碳分子筛（CMS）对 C/C 碳氢化合物气体的分离特性。为了有效分离等摩尔的 CH/CH 和 CH/CH 气体混合物，在聚亚苯基膜之间嵌入 CNT 气体输送通道，这为 CNT 和膜都造成了结构变形。通过 CMS 对气体分子的吸附和渗透，以及纳米通道密度和电场对气体选择性的影响进行了分析。除了直接渗透之外，吸附在 NPG 表面的气体分子也通过表面机制对气体透过率做出了重大贡献。结果还表明，电场沿+x 和+y 轴方向增强了气体选择性，而沿+z 和-z 轴方向则降低了气体选择性。显然，这种 CMS 为有效分离 C/C 有机气体混合物提供了一种可行的方法。
