Multiresolution calculation of ionic liquids

• DOI: 10.1002/wcms.1212
• Publication Date: 2014-12-08T23:52:48Z
• Authors: Barbara Kirchner; Oldamur Hollóczki; José Nuno Canongi...; Agílio A. H. Pádua
• Keywords: Force Field; Ionic potential

Ionic liquids—which are special solvents composed entirely of ions—are difficult albeit interesting to study for several reasons. Owing the many possible cation and anion combinations that form ionic liquids, common properties hard classify them, which makes theoretical investigation crucial liquids. The system size, amount isomers including cation–anion orientation coordination, as well rotation side chain(s) prevent use high‐level electronic structure methods, density functional theory is method choice. Dispersion forces—although they small compared electrostatics—play a major role in liquids; therefore, methods describe such kind interplay preferred. Between anion, there sizable charge transfer, has important consequences molecular dynamics simulations force field development. Already based on first generation fields discoveries were made, namely liquids nanostructured. Moreover, it was predict their distillation possible. Throughout construction these fields, transferability taken into account allowed them homologous series. For studying reactions liquid ( IL ) media, continuum models found improve results. Ab initio AIMD quantum mechanics QM )/molecular MM approaches suited spontaneous events. In case very large systems, cellulose coarse‐grained providing insight applied more frequently. This real multiscalar systems. WIREs Comput Mol Sci 2015, 5:202–214. doi: 10.1002/wcms.1212 article categorized under: Structure Mechanism > Computational Materials Science Electronic Theory Density Functional Molecular Statistical Mechanics Dynamics Monte-Carlo Methods