Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids

Soft Matter
Yong-Lei WangAatto Laaksonen

Abstract

Computer simulations provide a unique insight into the microscopic details, molecular interactions and dynamic behavior responsible for many distinct physicochemical properties of ionic liquids. Due to the sluggish and heterogeneous dynamics and the long-ranged nanostructured nature of ionic liquids, coarse-grained meso-scale simulations provide an indispensable complement to detailed first-principles calculations and atomistic simulations allowing studies over extended length and time scales with a modest computational cost. Here, we present extensive coarse-grained simulations on a series of ionic liquids of the 1-alkyl-3-methylimidazolium (alkyl = butyl, heptyl-, and decyl-) family with Cl, [BF4], and [PF6] counterions. Liquid densities, microstructures, translational diffusion coefficients, and re-orientational motion of these model ionic liquid systems have been systematically studied over a wide temperature range. The addition of neutral beads in cationic models leads to a transition of liquid morphologies from dispersed apolar beads in a polar framework to that characterized by bi-continuous sponge-like interpenetrating networks in liquid matrices. Translational diffusion coefficients of both cations and anions decrease ...Continue Reading

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Citations

Sep 17, 2018·The Journal of Chemical Physics·Rudolf Podgornik
Oct 22, 2020·Physical Chemistry Chemical Physics : PCCP·Majid Moosavi, Zahra Ostadsharif Memar
Apr 30, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·You-Liang ZhuXiaokong Liu
Apr 16, 2020·Chemical Reviews·Yong-Lei WangMichael D Fayer

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