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서지반출
Molecular Dynamics Simulations for Transport Coefficients of Liquid Argon : New Approaches
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  • Molecular Dynamics Simulations for Transport Coefficients of Liquid Argon : New Approaches
  • Molecular Dynamics Simulations for Transport Coefficients of Liquid Argon : New Approaches
저자명
Lee. Song-Hi,Park. Dong-Kue,Kang. Dae-Bok
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2003년|24권 2호|pp.178-182 (5 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

The stress and the heat-flux auto-correlation functions in the Green-Kubo formulas for shear viscosity and thermal conductivity have non-decaying long-time tails. This problem can be overcome by improving the statistical accuracy by N (number of particles) times, considering the stress and the heat-flux of the system as properties of each particle. The mean square stress and the heat-flux displacements in the Einstein formulas for shear viscosity and thermal conductivity are non linear functions of time since the quantities in the mean square stress and the heat-flux displacements are not continuous under periodic boundary conditions. An alternative to these quantities is to integrate the stress and the heat-flux with respect to time, but the resulting mean square stress and heat-flux displacements are still not linear versus time. This problem can be also overcome by improving the statistical accuracy. The results for transport coefficients of liquid argon obtained are discussed.