First Principles Molecular Dynamics Computation on Ionic Transport Properties in Molten Salt Materials
Chung-Fu Chen, Yi-Chia Cheng and Che-Wun Hong

Source CMES: Computer Modeling in Engineering & Sciences, Vol. 109, No. 3, pp. 263-283, 2015
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Keywords first principles molecular dynamics (FPMD), molten salt, diffusion coefficient, ionic conductivity, shear viscosity, thermal conductivity.

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 powerful tool for prediction of the molecular structure, transport properties, as well as ionic interactions from the microscopic aspect. It is expected to integrate further with a multi-scale simulation tool for future function expansion to macroscopic performance prediction.

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