Ionic liquid simulations

Atomistic Potential Models for Ionic Liquid Simulations... 

The First Ionic Liquid Simulations Alkali Halides... 

We should expect similar results for ionic liquid simulations, and that greater accuracy will come with improved treatment of inter- and intramolecular energetics. Second, the simulations have yielded a tremendous amount of quantitative and qualitative information, which has enabled us to understand molten salt systems much better than would have been possible using only experiment or theory. We know that the Coulombic forces lead to order over a much longer length scale than is present in simple liquids [112] and that these forces can lead to the appearance of small voids having lifetimes on the order ofps[112,113]. This is in contrast to normal molecular liquids, where the steeply repulsive part of the potential dominates fluid structure and leads to a more close-packed structure. 

Salanne M, Siqueira LJA, Seitsonen AP, Madden PA, Kirchner B (2012) From molten salts to room temperature ionic liquids Simulation studies on chloroaluminate. systems. Faraday... 

FIGURE 5.4 Box plot representation of the density distribution of the molecular dynamics simulation of the [BMlMJKCNljN] ionic liquid simulation boxes containing 10, 20, and 30 ion pairs showing the means and the middle quartiles. 

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