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

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