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arXiv · 1412.2556

Systematic Refinement of Canongia Lopes-Padua Force Field for Pyrrolidinium-Based Ionic Liquids

Vitaly Chaban·Julia Voroshylova
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Abstract

Reliable force field (FF) is a central issue in successful prediction of physical chemical properties via computer simulations. Together with the original CL-P parameters, our force field fosters computational investigation of ionic liquids. In addition, the reported results shed more light on the chemical nature of cation-anion binding in various families of RTILs.

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Vitaly Chaban, Julia Voroshylova. 2014-12-08. Systematic Refinement of Canongia Lopes-Padua Force Field for Pyrrolidinium-Based Ionic Liquids. https://arxiv.org/abs/1412.2556

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