Predicting Melting point and Viscosity of Ionic Liquids Using New Quantum Chemistry Descriptors

TL;DR

This paper introduces new quantum chemistry-based descriptors and correlation equations to accurately predict the melting point and viscosity of ionic liquids, aiding in their computer-aided design for industrial applications.

Contribution

The study develops novel correlation models using quantum chemistry descriptors to predict IL properties without experimental data, improving design efficiency.

Findings

Average relative error of 3.16% for melting point

Average relative error of 6.45% for viscosity

Effective prediction models based on quantum descriptors

Abstract

Ionic liquids (ILs) are an emerging group of chemical compounds which possess promising properties such as having negligible vapor pressure. These so called designer solvents have the potential to replace volatile organic compounds in industrial applications. A large number of ILs, through the combination of different cations and anions, can potentially be synthesized. In this context, it will be useful to intelligently design customized ILs through computer-aided methods. Practical limitations dictate that any successful attempt to design new ILs for industrial applications requires the ability to accurately predict their melting point and viscosity as experimental data will not be available for designed structures. In this paper, we present two new correlation equations towards the more precise prediction of melting point and viscosity of ILs solely based on the inputs from quantum chemistry calculations (no experimental data or simulation results are needed). To develop these correlations we utilized data related to size, shape, and electrostatic properties of cations and anions that constitutes ILs. In this work, new descriptors such as dielectric energy of cations and anions as well as the values predicted by an ad-hoc model for the radii of cations and anions (instead of their van der waals radii) were used. An enormous form of correlation equations constituent of all different combinations of descriptors (as the inputs to the model) were tested. The average relative errors were measured to be 3.16% and 6.45% for the melting point, Tm, and ln(vis), respectively.