Test of a Fokker-Planck-Kramers equation treatment for short-time dynamicsof diffusion-controlled reactions by molecular dynamics simulation in Lennard-Jones fluids
K. Ibuki et M. Ueno, Test of a Fokker-Planck-Kramers equation treatment for short-time dynamicsof diffusion-controlled reactions by molecular dynamics simulation in Lennard-Jones fluids, J MOL LIQ, 90(1-3), 2001, pp. 271-278
We test the extended Harris (EXH) theory for the dynamics of diffusion-cont
rolled reactions using the molecular dynamics simulations in Lennard-Jones
fluids. The EXH theory is based on the Fokker-Planck-Kramers equation in wh
ich the inertia effect on the molecular migration is taken into account. Th
e time dependence of the theoretical survival probabilities of the reactant
agrees with the simulation results if the potential of mean force and the
initial equilibrium distribution are appropriately taken into account. The
position dependence of the diffusion coefficient is not necessary in explai
ning the simulation results. On the other hand, the simulation results cann
ot be reproduced if the two-body or the uniform potentials are employed in
the theoretical calculations. (C) 2001 Elsevier Science B.V. All rights res
erved.