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Friction of a Brownian Particle in a Lennard-Jones Solvent: A Molecular Dynamics Simulation Study
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  • Friction of a Brownian Particle in a Lennard-Jones Solvent: A Molecular Dynamics Simulation Study
  • Friction of a Brownian Particle in a Lennard-Jones Solvent: A Molecular Dynamics Simulation Study
저자명
Lee. Song-Hi
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2010년|31권 4호|pp.959-964 (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

In this work, equilibrium molecular dynamics (MD) simulations in a microcanonical ensemble are performed to evaluate the friction coefficient of a Brownian particle (BP) in a Lennard-Jones (LJ) solvent. The friction coefficients are determined from the time dependent friction coefficients and the momentum autocorrelation functions of the BP with its infinite mass at various ratios of LJ size parameters of the BP and solvent, ${sigma}_B/{sigma}_s$. The determination of the friction coefficients from the decay rates of the momentum autocorrelation functions and from the slopes of the time dependent friction coefficients is difficult due to the fast decay rates of the correlation functions in the momentum-conserved MD simulation and due to the scaling of the slope as 1/N (N: the number of the solvent particle), respectively. On the other hand, the friction coefficient can be determined correctly from the time dependent friction coefficient by measuring the extrapolation of its long time decay to t=0 and also from the decay rate of the momentum autocorrelation function, which is obtained by time integration of the time dependent friction coefficient. It is found that while the friction coefficient increases quadratically with the ratio of ${sigma}_B/{sigma}_s$ for all ${sigma}_B$, for a given ${sigma}_s$ the friction coefficient increases linearly with ${sigma}_B$.