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| - Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid
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| - Ab initio molecular dynamics simulations have been performed for the first time on the room-temperatureorganic ionic liquid dimethyl imidazolium chloride [DMIM][Cl] using density functional theory. The aim isto compare the local liquid structure with both that obtained from two different classical force fields andfrom neutron scattering experiments. The local structure around the cation shows significant differencescompared to both the classical calculations and the neutron results. In particular, and unlike in the gas-phaseion 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.
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