Assessing the level of consistency between diffraction experiments and interaction potentials: A combined molecular dynamics (MD) and Reverse Monte Carlo (RMC) approach

A protocol for finding the applicability limits of interaction potential models, used in molecular dynamics (MD) computer simulations, is presented. The essence of the approach is to combine experimental structure factors and radial distribution functions from MD simulations in one single structural model, generated by Reverse Monte Carlo modeling. This way, it becomes possible to tell which parts of the structure are represented by the potential model in question. As an example, we use aqueous rubidium bromide solutions. We show that a great deal of structural information from MD may be consistent with neutron diffraction experiments at lower concentrations.