Water-mediated weakening of inter-ionic interactions in aqueous mixtures of ionic liquid: An investigation combining quantum chemical calculations and molecular dynamics simulations
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DOI: 10.1016/j.chemphys.2019.04.027
Abstract: Abstract Quantum chemical calculations and molecular dynamic simulations have been performed to understand the structure and energetics of ionic liquid (IL) in presence of water. Addition of water is found to induce charge flow from… read more here.
Keywords: water; quantum chemical; ionic liquid; chemical calculations ... See more keywords