Reversible Reactions in the IRT Model

A more realistic application of the developed algorithm is for a solute particle to dissociate from the micelle surface and diffuse to the bulk solution. The dissociated particle can then undergo reaction either in the bulk solution or return back to the micelle surface and undergo reaction. This kinetic model has an important application in mlceUe surface chemistry and reaction kinetics in micellar solutions [25], which serves as the main motivation behind developing such a model within the IRT framework. As previous simulations, all values used in this section for the reaction 

The first reaction scheme to be modelled considers a number ( ) of P particles on the micellar surface which can recombine to form P2. More formally stated 

The second reaction scheme models the association/dissociation of the P particles to and from the micellar surface. The reaction scheme takes the form 

As the position of the adsorbed P on the micelle is not important (since the rate of reaction on the micellar surface is the same at all points), this greatly reduces the complexity of implementing the reaction scheme within the IRT framework, such that no explicit values for (p and 6 are required to describe the kinetics. 

IRT event times In order to implement this model in the IRT framework, three event times need to be generated from the correct marginal distribution functions to represent the processes (i) reaction on the surface of the micelle (ii) escape from the surface and (iii) adsorption back to the micellar surface from the bulk solution. The reaction time for recombination on the surface can readily be generated by employing the pseudo first-order rate constant k) as given in Eq. (9.61) and sampling from the exponential distribution of the form 

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