Ab initio molecular dynamics simulation of a room temperature ionic liquid

Mario Del Popolo, Ruth M Lynden-Bell, Jorge Kohanoff

Research output: Contribution to journalArticlepeer-review

248 Citations (Scopus)


Ab initio molecular dynamics simulations have been performed for the first time on the room-temperature organic ionic liquid dimethyl imidazolium chloride [DMIM][Cl] using density functional theory. The aim is to compare the local liquid structure with both that obtained from two different classical force fields and from neutron scattering experiments. The local structure around the cation shows significant differences compared to both the classical calculations and the neutron results. In particular, and unlike in the gas-phase ion pair, chloride ions tend to be located near a ring C-H proton in a position suggesting hydrogen bonding. The results are used to suggest ways in which the classical potentials may be improved.
Original languageEnglish
Pages (from-to)5895-5902
Number of pages8
JournalJournal of Physical Chemistry B
Issue number12
Publication statusPublished - 31 Mar 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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