Molecular Dynamics Simulation Study of Transport Properties of Diatomic Gases

Bulletin of the Korean chemical society

Song Hi Lee¹  Jahun Kim¹ 

关键词: Molecular dynamics simulation;    Diffusion;    Viscosity;    Thermal conductivity;    Diatomic gases;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases (H2, N2, O2, and Cl2) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux autocorrelation functions overestimate the experimental data except H2.

【 授权许可】

Unknown