HYDRODYNAMIC BEHAVIOUR OF A SOLUTE PARTICLE BY MOLECULAR DYNAMICS

摘要: The hydrodynamic behaviour of a single solute particle immersed in solvent system (N-1 particles, interacting through repulsive Lennard-Jones potential, has been studied for several sizes, ranging from N = 108 to 2048 particles using isothermal-isochoric molecular dynamics computer simulation. was projected at fixed relative velocity with respect the host fluid. computations show that linear resistance force versus behaviour, postulated by Stokes law, is obeyed quite well even up relatively large (i.e. near thermal) velocities. However, two finite size effects have found (cα σB/σs > 1, where σBand σs and respectively) when they are confined such small periodic systems. At high drift velocity, there breakdown this relationship smaller systems leading maximum opposing on particle. Als o slow convergen...