Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules

The electrostatic interactions in ionic liquids (ILs) can be difficult to quantify, but this information is very valuable for improving intermolecular potentials for performing molecular-level simulations. Although polarizable forcefields can provide improved accuracy, the computational efficiency of fixed charge molecular models is often preferred for larger systems. Here, we propose a multi-scale screening approach for analyzing the charge scaling behavior and other electrostatic properties of ILs, which is more attainable than previous analysis methods that rely on the IL crystalline structures. Based on isolated molecules and small clusters, we study the electrostatic potential properties and charges of multivalent IL molecules using density-functional theory calculations and ab initio molecular dynamics simulations. The charges of the IL molecules are calculated and compared using several different charge estimation techniques. Although there are some differences among the estimated partial charges on the atoms, the total anion and cation charges are very similar. The charge scaling factors are substantial, and they are only slightly affected by the IL cluster size model. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study proposes a multi-scale screening approach to analyze the electrostatic properties of ILs, which is more achievable than previous methods. By conducting density-functional theory calculations and ab initio molecular dynamics simulations, the research investigates the charges and charge scaling behavior of multivalent IL molecules.