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

J Phys Chem B. 2007 Nov 15;111(45):12941-4. doi: 10.1021/jp076501p. Epub 2007 Oct 24.

Abstract

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 the 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, whereas the results are comparable for the additive and polarizable FF models of the less-polar THF. The data presented here confirm that comparing the calculated scattering profiles from FF-based MD simulations to measured neutron structure factors is a promising method for FF validation and development.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Neutron Diffraction / methods*
  • Neutrons*
  • Solvents / chemistry

Substances

  • Solvents