Quantum Molecular Dynamics Simulations of Transport Properties of Liquid Plutonium

doi:10.19596/j.cnki.1001-246x.7852

Abstract

Abstract: We studied transport properties of liquid Pu with quantum molecular dynamics (QMD) simulations. We focused on calculating viscosity and diffusion properties from autocorrelation function. Our results are in good agreement with experiment in the range of measurement. There is obvious difference between our results and reference at lower temperatures and they show good agreement at relatively higher temperatures. Structures of autocorrelation function of off-diagonal components of stress tensor (STACF) and velocity autocorrelation function (VACF) at lower temperatures are observed and they exhibit correlated liquid-like behavior. Extrapolating autocorrelation function in t→∞ limit leads to larger error for viscosity and diffusion coefficient of correlated liquid. We obtain accurate viscosity and diffusion coefficient of liquid Pu from long simulation trajectories.

Key words: quantum molecular dynamics simulation, liquid Pu, viscosity, diffusion coefficient

CLC Number:

WANG Shuaichuang, ZHANG Gongmu, SUN Bo, SONG Haifeng, TIAN Mingfeng, FANG Jun, LIU Haifeng. Quantum Molecular Dynamics Simulations of Transport Properties of Liquid Plutonium[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(3): 253-258.

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