文献类型：期刊文献

英文题名：Molecular transport through mixed matrix membranes: A time-dependent density functional approach

作者：Liu, Yu[1,2];Guo, Fangyuan[1,3];Hu, Jun[1,3];Liu, Honglai[1,3];Hu, Ying[1,3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2017

卷号：63

期号：10

起止页码：4586

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20172303744458);WOS:【SCI-EXPANDED(收录号:WOS:000409146600029)】；

基金：This work is sponsored by the Shanghai Pujiang Program (15PJ1401400), the National Basic Research Program of China (2013CB733501), the National Natural Science Foundation of China (No. 91334203, 21506051, 21676080), National Natural Science Foundation of China for Innovative Research Groups (No. 51621002), the 111 Project of China (No. B08021) and the project of FP7-PEOPLE-2013-IRSES (PIRSES-GA-2013-612230).

语种：英文

外文关键词：time-dependent density functional theory; mixed matrix membrane; transport; stable state; nonequilibrium

摘要：The transport properties of gases in mixed matrix membranes (MMMs) are important in materials design. Here, a novel time-dependent density functional theory (TDDFT) method to study the transport properties of gases in MMMs is developed. The MMM is modeled by inserting a spherical filler into the continuous polymer phase, which is similar to the Maxwell model; additionally, the inhomogeneity of the filler and the molecular correlations were taken into account in the TDDFT method. Transport properties such as permeation, density profile, flux, and chemical potential are examined and discussed. TDDFT prediction of the permeation is found to be higher than that of the Maxwell model, and the filler-polymer interface is key to tuning this effect, which also seems to be the dominating factor in the transport process on both the microscopic and macroscopic scale. (c) 2017 American Institute of Chemical Engineers AIChE J, 63: 4586-4594, 2017