Development of complex classical force fields through force matching to ab initio data: Application to a room-temperature ionic liquid

Tristan Youngs, Mario Del Popolo, Jorge Kohanoff

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

Recent experimental neutron diffraction data and ab initio molecular dynamics simulation of the ionic liquid dimethylimidazolium chloride ([dmim]Cl) have provided a structural description of the system at the molecular level. However, partial radial distribution functions calculated from the latter, when compared to previous classical simulation results, highlight some limitations in the structural description offered by force fieldbased simulations. With the availability of ab initio data it is possible to improve the classical description of [dmim]Cl by using the force matching approach, and the strategy for fitting complex force fields in their original functional form is discussed. A self-consistent optimization method for the generation of classical potentials of general functional form is presented and applied, and a force field that better reproduces the observed first principles forces is obtained. When used in simulation, it predicts structural data which reproduces more faithfully that observed in the ab initio studies. Some possible refinements to the technique, its application, and the general suitability of common potential energy functions used within many ionic liquid force fields are discussed.
Original languageEnglish
Pages (from-to)5697-5707
Number of pages11
JournalJournal of Physical Chemistry B
Volume110
Issue number11
DOIs
Publication statusPublished - 23 Mar 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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