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Issue 22, 2015
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Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

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Abstract

Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations have therefore been essential in our understanding of these systems. Depending on the target property and on the necessity to account for fine details of the molecular structure of the ions, a large range of simulation techniques are available. Here I focus on classical molecular dynamics, in which the level of complexity of the simulation, and therefore the computational cost, mostly depends on the force field. Depending on the representation of the ions, these are either classified as all-atom or coarse-grained. In addition, all-atom force fields may account for polarization effects if necessary. The most widely used methods for RTILs are described together with their main achievements and limitations.

Graphical abstract: Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

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Publication details

The article was received on 28 Nov 2014, accepted on 07 Jan 2015 and first published on 09 Jan 2015


Article type: Perspective
DOI: 10.1039/C4CP05550K
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Phys. Chem. Chem. Phys., 2015,17, 14270-14279

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    Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

    M. Salanne, Phys. Chem. Chem. Phys., 2015, 17, 14270
    DOI: 10.1039/C4CP05550K

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