STOCHASTIC MODELING OF FAST KINETICS IN A RADIATION TRACK

A method is presented for calculating the time-dependent G values and product yields formed in a fast electron track. The calculations are based on an efficient stochastic simulation technique - the independent reaction times (IRT) method - which has previously been developed and validated in detail. The IRT method combines the reactants in pairs and selects reaction times randomly from the appropriate marginal reaction time distributions. Reactions are counted sequentially, starting with the shortest reaction time and limiting subsequent consideration to pairs in the set of remaining particles. The technique is efficient and accurate and is capable of dealing with ionic species, partially diffusion-controlled reactions, and reactive products. Our previous calculations based on the IRT method have considered only reactions of small numbers of particles in isolated spurs. A new simulation protocol is presented that efficiently handles the extended distribution and the large number of reactive particles encountered in a radiation track while making use of any isolation that exists on appropriate timescales. The simulated G values at zero time and 0.1 μs for a model 22-MeV electron track differ significantly from experimental values, and the discrepancy is ascribed to deficiencies in the initial distribution. © 1990 American Chemical Society.