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

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TitleDirect comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation.
Publication TypeJournal Article
Year of Publication2007
AuthorsThomas, JL, Tobias, DJ, Mackerell, AD
JournalJ Phys Chem B
Volume111
Issue45
Pagination12941-4
Date Published2007 Nov 15
ISSN1520-6106
KeywordsNeutron Diffraction, Neutrons, Solvents
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.

DOI10.1021/jp076501p
Alternate JournalJ Phys Chem B
PubMed ID17958354
PubMed Central IDPMC2568990
Grant ListR01 GM070855 / GM / NIGMS NIH HHS / United States
GM50501 / GM / NIGMS NIH HHS / United States
R01 GM051501-11 / GM / NIGMS NIH HHS / United States
R01 GM070855-03 / GM / NIGMS NIH HHS / United States
R01 GM051501 / GM / NIGMS NIH HHS / United States