Thermodynamics and structure behavior of a confined binary mixture by Reactive Monte Carlo simulations

Abstract

Adsorption and structure of a confined binary mixture is investigated with Reactive Monte Carlo (RxMC) simulations. This method allowed us to study thermodynamics of the system at different temperatures and at different pore sizes at chemical equilibrium imposed by the reaction A $\rightleftharpoons$ B. In particular studies of equilibrium composition as a function of particle interactions between particles of the same specie and cross interactions between particles of different species were investigated. As a pore model it was used the slit-like geometry where it was observed that at very narrow pores the particle composition departed from that in the bulk. The results also showed that the creation of particles was determined not only by the strength of the particle-particle interactions but also by the wall-particle interactions. In fact, it was possible to enhance creation of a specific specie in the mixture by changing the affinity of the walls to that particular specie.