文献类型：期刊文献

英文题名：Development of 3-dimensional time-dependent density functional theory and its application to gas diffusion in nanoporous materials

作者：Liu, Yu[1,2]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Dept Chem Engn, Shanghai 200237, Peoples R China

年份：2016

卷号：18

期号：19

起止页码：13158

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000376138000002)】；

基金：This work is sponsored by the Shanghai Pujiang Program (15PJ1401400), the National Natural Science Foundation of China (No. 21506051, 91534202), the Open Project of State Key Laboratory of Chemical Engineering (SKL-Che-15C05) and the Fundamental Research Funds for the Central Universities of China (222201414008).

语种：英文

摘要：I developed a novel time-dependent density functional theory (TDDFT) and applied it to complicated 3-dimensional systems for the first time. Superior to conventional TDDFT, the diffusion coefficient is modeled as a function of density profile, which is self-determined by the entropy scaling rule instead using an input parameter. The theory was employed to mimic gas diffusion in a nanoporous material. The TDDFT prediction on the transport diffusivity was reasonable compared to simulations. Moreover, the time-dependent density profiles gave an insight into the microscopic mechanism of the diffusion process.