[This corrects the article DOI: 10.1039/D4MA00558A.].
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Comparative assessment of the performance of density functionals and dispersion correction on different properties of dicationic ionic liquids - an molecular dynamics (AIMD) study.
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Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Iran.
In this study, we investigated the effect of DFT density functionals and dispersion correction on an imidazolium-based dicationic ionic liquid (DIL) using molecular dynamics simulations. To achieve this purpose, the electronic structures, as well as the structural and dynamical properties of [C(mim)][NTF] DIL, were obtained using the BLYP and PBE functionals, both with and without D3-correction, and the results were compared with experimental values. Radial distribution functions and structure factors revealed that applying D3-correction increases the interaction between the anion and hydrogen atoms of the rings and side chains.
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Department of Chemical Engineering, Massachusetts Institute of Technology Cambridge MA 02139 USA
[This corrects the article DOI: 10.1039/D4MA00558A.].
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A new approach for the efficient parametrization of the polarizable ionic liquid potential AMOEBA-IL and its application to develop parameters for imidazolium-based cations is presented. The new approach relies on the development of parameters for fragments that can be transferred to generate new molecules. The parametrization uses the original AMOEBA-IL parametrization approach, including the use of Gaussian electrostatic model-distributed multipoles (GEM-DM) for the permanent multipoles and approximation of the van der Waals parameters using quantum mechanics energy decomposition analysis (QM-EDA) data.
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