Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation

摘要

In the present letter we directly compare neutron structure factors calculated from force field (FF)-based molecular dynamics simulations with experimental structure factors for water, methanol, and tetrahydrofuran (THF). For water, the difference in measured structure factors is more significant than differences between the FFs. It is shown that the inclusion of electronic polarization in the force field improves the agreement with experiment for the more polar methanol while the results are comparable for the additive and polarizable FF models of the less polar THF. The data presented here confirm that comparing calculated scattering profiles from FF based MD simulations to measured neutron structure factors is a promising method for FF validation and development.