Computer molecular dynamics studies of a chemical instability

Abstract

Computer molecular dynamics studies are carried out on a binary mixture of hard disks in which one species can convert to the other by photoinduced transition or by collision‐induced reactions. Phenomenological rate laws are postulated for a simple model system which is then shown to possess multiple steady‐state concentrations under suitable conditions. The computer results for a 450‐disk system show that such solutions do exist, and that in general the postulated rate equations adequately describe the system behavior. Concentration fluctuations are examined and found to agree with the predictions of a master equation. Fluctuations are found to be enhanced near a point of marginal stability.