First Principles Molecular Dynamics Computation on Ionic Transport Properties in Molten Salt Materials
Chung-Fu Chen1, Yi-Chia Cheng1, Che-Wun Hong1,2
CMES-Computer Modeling in Engineering & Sciences, Vol.109-110, No.3, pp. 263-283, 2015, DOI:10.3970/cmes.2015.109.263
Abstract Based on the Hellmann-Feynman theorem, which integrates the molecular dynamics simulation with computational quantum mechanics, this research simulates the ionic transport in the LiCl-KCl molten salt materials using so called “first principles molecular dynamics (FPMD)” technique without employing an empirical potential model. The main purpose of this computational FPMD focuses on the evaluation of important transport properties, such as diffusion coefficient, ionic conductivity, shear viscosity, and thermal conductivity, using the Green-Kubo relationship. All simulation results agree well with experimental data published in existing literatures within an acceptable range. FPMD calculations are proved to be a More >
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