Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 19, Pages 13158-13163Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp01610c
Keywords
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Funding
- Shanghai Pujiang Program [15PJ1401400]
- National Natural Science Foundation of China [21506051, 91534202]
- State Key Laboratory of Chemical Engineering [SKL-Che-15C05]
- Fundamental Research Funds for the Central Universities of China [222201414008]
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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.
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