Reverse Monte Carlo simulation of the microscopic structure for chemically associating fluids by using experimental data

We have performed molecular dynamics simulations of systems consisting of monoatomic and diatomic species, which mimick either equilibrium distributions of particles in dimerizing associating fluids under given external conditions or equivalently, fluid mixtures of spherical and nonspherical particles. The results of MD simulations are given in terms of pair distribution functions of atoms and of the corresponding structure factors. Both sets of data are considered as “experimentally obtained input” for the reverse Monte Carlo (RMC) procedure aimed at the evaluation of the (a priori, unknown) composition of the system, and at getting insight into structural properties that are hidden in the experimental structure factor. We discuss usefulness of the simulation scheme, its accuracy and limitations with a hope of applying the RMC method for more complex chemically associating fluids.