Computer simulation of ion migration in ionic micellar systems

A computer simulation method is applied to study the migration of an ionic species in 0.05 M micellar solution of hexadecyltrimethylammonium bromide (HTAB). The calculations model the pulse radiolysis experiments in which reactions of solvated electrons with scavengers bound to the micelles are observed. In the case when all the micelles contain scavenger molecules a pseudo first-order decay of the solvated electron is found, with the rate coefficient 5.3 × 1011 M−1 s−1. When only a part of the micelles is occupied by scavengers, a two-exponential decay kinetics of the solvated electron is obtained.