Ionic liquids (ILs) are expected to be applied to engineering as a solvent for chemical reactions, extractive separation, and battery electrolytes, due to their properties such as low volatility, high heat resistance, and high ionic conductivity. By carefully choosing the cation-anion combination, we can control the physicochemical properties of ILs as we want. Recently, chemical engineers have been interested in the mixing of ILs with other solvents to produce new properties and functionalities such as lower viscosity and higher electrical conductivity, which are important for effective gas absorption and increasing energy efficiency in the chemical industry. However, in theory, there are 1018 different types of cation-anion combinations, and it is almost impossible to evaluate whether their arbitrary mixing can produce intended properties by experimental research only. To theoretically predict the properties of ILs before experiments, it is essential to apply ab initio molecular theory. However, to perform a large set of ab initio molecular dynamics simulations, such as CPMD, for modeling ILs had not been realistic due to their high computational costs. With this background, we focused on a set of fragment-based molecular theories for fast screening of IL mixture properties; effective fragment potential-molecular dynamics (EFP2-MD), and conductor-like screening model for realistic solvation (COSMO-RS). EFP2 originally developed by Day et al. is an ab initio polarizable intermolecular potential, where electrostatic, exchange repulsion, polarization, and dispersion interactions are evaluated with compact ab initio wavefunctions for the interacting molecules. COSMO-RS is a statistical thermodynamic calculation method based on quantum chemical calculations proposed by Klamt et al. In this poster session, we will discuss the possibility of describing excess thermodynamic properties and gas separation abilities of IL mixtures using EFP2-MD and COSMO-RS simulations.

Predicting thermodynamic properties of ionic liquids based on fragment-based molecular theory: Ab initio Effective Fragment Potential and COSMO-RS simulation study

ACS Spring Meeting 2021

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