2018
DOI: 10.3390/computation6010023
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Ionic Liquids Treated within the Grand Canonical Adaptive Resolution Molecular Dynamics Technique

Abstract: Abstract:We use the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to examine the essential degrees of freedom necessary for reproducing the structural properties of the imidazolium class of ionic liquids. In this technique, the atomistic details are treated as an open sub-region of the system while the surrounding environment is modelled as a generic coarse-grained model. We systematically characterize the spatial quantities such as intramolecular, intermolecular radial distribut… Show more

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