Multigranular modeling of ionic liquids

TL;DR

This paper reviews multiscale computational modeling of ionic liquids, focusing on their hierarchical structures and dynamics to aid rational design and application in various scientific and industrial fields.

Contribution

It presents novel multigranular modeling strategies for ionic liquids, linking molecular structures to macroscopic properties across multiple scales.

Findings

Hierarchical models elucidate IL structures and dynamics.

Simulations inform IL design for specific applications.

Focus on imidazolium and tetraalkylphosphonium ILs.

Abstract

Ionic liquids are a special category of molten salts with melting points near ambient temperatures or by convention below 100 C. Owing to their numerous valuable physicochemical properties as bulk liquids, solvents, at surfaces and in confined environments, ILs have attracted increasing attention in both academic and industrial communities in a variety of application areas involving physics, chemistry, material science and engineering. Due to their nearly limitless number of combinations of cation and anion pairs and mixtures with cosolvents, a molecular level understanding of their hierarchical structures and dynamics, requiring strategies to connect several length and time scales, is of crucial significance for rational design of ILs with desired properties, and thereafter refining their functional performance in applications. As an invaluable compliment to experiments from synthesis to characterization, computational modelling and simulations have significantly increased our understanding on how physicochemical and structural properties of ILs can be controlled by their underlying chemical and molecular structures. In this chapter, we will give examples from our own modelling work based on selected IL systems, with focus on imidazolium based and tetraalkylphosphonium orthoborate ILs, studied at several spatiotemporal scales in different environments and with particular attention to applications of high technological interest.