MOLECULAR-DYNAMICS SIMULATION OF DIFFUSION-LIMITED CATALYTIC REACTIONS

The kinetics of a bimolecular and locally catalytic-activated reaction in a liquid is investigated by molecular dynamics (MD) and compared w ith the results of the theoretical model by Oshanin and Blumen [J. Che m. Phys. 108, 1140 (1998)]. The MD confirms the predictions. At late t imes, when the substrate concentration is low, the kinetics approach a second order kinetics with an effective rate constant proportional to the concentration of active subvolumens (enzymes) and proportional to r(0)(4), when r(0) is the radius of the (spherically) active subvolum ens. (C) 1998 American Institute of Physics. [S0021-9606(98)52143-5].