Neutron scattering studies of solvent structure in systems of chemical and biological importance

Abstract

Empirical Potential Monte Carlo simulation (EPMC)(driven by a set of interatomic potential-energy functions which are perturbed continuously throughout the simulation in a manner such that the calculated distribution functions reproduce the measured distribution functions) is applied to two outstanding problems: the structure of liquids with flexible molecules, and the hydration of organic molecules (DMSO in this case) in aqueous solution. Providing the relevant neutron data are available, the system tackled by this procedure can be arbitrarily complex, at least in principle.