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Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids
Stockholm Univ, Dept Mat & Environm Chem, Arrhenius Lab, SE-10691 Stockholm, Sweden;Stanford Univ, Dept Chem, Stanford, CA 94305 USA.
Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Jilin, Peoples R China.
Jilin Univ, Inst Theoret Chem, Lab Theoret & Computat Chem, State Key Lab Supramol Struct & Mat, Changchun 130021, Jilin, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. Stockholm Univ, Dept Mat & Environm Chem, Arrhenius Lab, SE-10691 Stockholm, Sweden.ORCID iD: 0000-0001-9783-4535
2018 (English)In: Soft Matter, ISSN 1744-683X, E-ISSN 1744-6848, Vol. 14, no 21, p. 4252-4267Article in journal (Refereed) Published
Abstract [en]

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 mesa-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 upon lengthening of the neutral chains in the cationic models and by enlarging molecular sizes of the anionic groups. Similar features are observed in re-orientational motion and time scales of different cationic models within the studied temperature range. The comparison of the liquid properties of the ionic systems with their neutral counterparts indicates that the distinctive microstructures and dynamical quantities of the model ionic liquid systems are intrinsically related to Coulombic interactions. Finally, we compared the computational efficiencies of three linearly scaling O(NlogN) Ewald summation methods, the particle-particle particle-mesh method, the particle-mesh Ewald summation method, and the Ewald summation method based on a non-uniform fast Fourier transform technique, to calculate electrostatic interactions. Coarse-grained simulations were performed using the GALAMOST and the GROMACS packages and hardware efficiently utilizing graphics processing units on a set of extended [1-decyl-3-methylimidazolium][BF4] ionic liquid systems of up to 131072 ion pairs.

Place, publisher, year, edition, pages
2018. Vol. 14, no 21, p. 4252-4267
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-357684DOI: 10.1039/c8sm00387dISI: 000434244800004PubMedID: 29780992OAI: oai:DiVA.org:uu-357684DiVA, id: diva2:1240229
Funder
Knut and Alice Wallenberg FoundationSwedish Research CouncilAvailable from: 2018-08-20 Created: 2018-08-20 Last updated: 2018-08-20Bibliographically approved

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