Molecular Dynamics Simulation Study of the Transport Properties of Liquid Argon: The Green-Kubo Formula Revisited

Bulletin of the Korean chemical society

Song Hi Lee¹ 

关键词: Diffusion;    Shear viscosity;    Thermal conductivity;    Liquid argon;    Molecular dynamics simulation;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The velocity auto-correlation (VAC) function of liquid argon in the Green-Kubo formula decays quickly within 5 ps to give a well-defined diffusion coefficient because the velocity is the property of each individual particle, whereas the stress (SAC) and heat-flux auto-correlation (HFAC) functions for shear viscosity and thermal conductivity have non-decaying, long-time tails because the stress and heat-flux appear as system properties. This problem can be overcome through N (number of particles)-fold improvement in the statistical accuracy, by considering the stress and the heat-flux of the system as properties of each particle and by deriving new Green-Kubo formulas for shear viscosity and thermal conductivity. The results obtained for the transport coefficients of liquid argon obtained are discussed.

【 授权许可】

Unknown