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Equilibrium Molecular Dynamics Simulation Study for Transport Properties of Noble Gases: The Green-Kubo Formula
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  • Equilibrium Molecular Dynamics Simulation Study for Transport Properties of Noble Gases: The Green-Kubo Formula
  • Equilibrium Molecular Dynamics Simulation Study for Transport Properties of Noble Gases: The Green-Kubo Formula
저자명
Lee. Song Hi
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2013년|34권 10호|pp.2931-2936 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${eta}$) and thermal conductivities (${lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${eta}$, and ${lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.