화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.19, 8527-8529, 1998
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 with the results of the theoretical model by Oshanin and Blumen [J. Chem. Phys. 108, 1140 (1998)]. The MD confirms the predictions. At late times, 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 subvolumens.