Friction of a Brownian Particle in a Lennard-Jones Solvent: A Molecular Dynamics Simulation Study

Song-Hi Lee
2010 Bulletin of the Korean Chemical Society (Print)  
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, σB/σs. The determination of the friction coefficients from the decay
more » ... tes 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 momentumconserved 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 σB/σs for all σB, for a given σs the friction coefficient increases linearly with σB.
doi:10.5012/bkcs.2010.31.04.959 fatcat:3hquczi4crhqjad4wc7l5pmtfa