Recombination kinetics, Monte Carlo method

The methodology of stochastic treatment of e-ion recombination kinetics is basically the same as for neutrals, except that the appropriate electrostatic field term must be included (see Sect. 7.3.1). This means the coulombic field in the dielectric for an isolated pair and, in the multiple ion-pair case, the field due to all unrecombined charges on each electron and ion. All the three methods of stochastic analysis—random flight Monte Carlo (MC), independent reaction time (IRT), and the master equation (ME)—have been used (Pimblott and Green, 1995). 

The diffusive behaviour of particles inside a micelle and other confined systems has been extensively studied, both experimentally and theoretically [1-9], Most simulation methods to date use Monte Carlo random flights simulation to model the diffusive motion of radicals and their subsequent recombination kinetics in confined systems. In this chapter, the possibility of using the IRT simulation to model the complete recombination kinetics and scavenging is explored (i) inside the micelle (ii) on the surface of the micelle and (iii) reversible reactions involving the micelle (i.e. adsorption and escape of solvent particles from the surface of the micelle). 

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