Development of 3-dimensional time-dependent density functional theory and its application to gas diffusion in nanoporous materials.
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.
State Key Laboratory of Chemical Engineering and Department of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China. liuyu@ecust.edu.cn.
Yu
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Liu