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http://dx.doi.org/10.5012/bkcs.2014.35.12.3527

Molecular Dynamics Simulation Study of Transport Properties of Diatomic Gases  

Lee, Song Hi (Department of Chemistry, Kyungsung University)
Kim, Jahun (Department of Chemistry, Kyungsung University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.12, 2014 , pp. 3527-3531 More about this Journal
Abstract
In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) 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 auto-correlation functions overestimate the experimental data except $H_2$.
Keywords
Molecular dynamics simulation; Diffusion; Viscosity; Thermal conductivity; Diatomic gases;
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Times Cited By KSCI : 4  (Citation Analysis)
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