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The Development of Hierarchical Ion Models and Multiscale Modeling of Tetraalkylphosphonium and Imidazolium Ionic Liquids
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden.ORCID iD: 0000-0003-3393-7257
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.ORCID iD: 0000-0002-0200-9960
Department of Chemical and Geological Sciences, University of Cagliari, Monserrato, Italy.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden; Department of Chemical and Geological Sciences, University of Cagliari, Monserrato, Italy; State Key Laboratory of Materials-Oriented and Chemical Engineering, Nanjing Tech University, Nanjing, P. R. CHINA; Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry, Iasi, Romania.ORCID iD: 0000-0001-9783-4535
2023 (English)In: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier , 2023Chapter in book (Other academic)
Abstract [en]

Ionic liquid (IL) materials are promising electrolytes with striking physicochemical properties for energy and environmental applications. Heterogeneous structures and transport quantities of ILs are intrinsically intercorrelated and span multiple spatiotemporal scales. Multiscale modeling methodology unifying theoretical calculations, atomistic, and coarse-grained simulations based on successive coarse-graining schemes is an efficient approach to explore complex phase behaviors of these ion-containing materials at extended spatiotemporal scales with a modest computational cost. In this chapter, we will provide several examples concentrated on tetraalkylphosphonium and imidazolium ILs showing how to sketch an effective modeling protocol to obtain force field parameters derived at high-resolution scales being transferred to low-resolution levels in a self-consistent computational scheme using a bottom-up approach bridging different length and time scales. Concluding remarks and an outlook on multiscale strategies in understanding and predictive capabilities of ILs and their mixtures are addressed in the final section to highlight future challenges and opportunities associated with IL materials in multiscale modeling community.

Place, publisher, year, edition, pages
Elsevier , 2023.
Keywords [en]
Multiscale modeling, Quantum chemistry calculations, Force field development, Atomistic simulations, United-atom model, Coarse-graining, Ionic liquids, Tetraalkylphosphonium, Orthoborate, Imidazolium
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-99732DOI: 10.1016/B978-0-12-821978-2.00131-8Scopus ID: 2-s2.0-85191771291OAI: oai:DiVA.org:ltu-99732DiVA, id: diva2:1787940
Available from: 2023-08-15 Created: 2023-08-15 Last updated: 2024-11-20Bibliographically approved

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Wang, YongleiJi, XiaoyanLaaksonen, Aatto

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