A consistent framework to characterize the impact of co-solvents in the key process thermophysical properties of choline chloride-based DESs

Abstract

In the pursuit of environmentally greener solvents, Deep Eutectic Solvents (DESs) have emerged as suitable solutions for diverse industrial applications. The reliable prediction of the physicochemical properties of DESs, affecting the design and operation of processes, is a challenging task that can be accelerated through computational modelling, reducing the amount of experimental work. The purpose of this contribution is to introduce a straightforward yet robust coarse-grained molecular model, able to characterize the thermodynamic properties of several choline chloride-based DESs, including the effect of water and alcohols as co-solvents. This is carried out using the soft-SAFT equation of state by developing an accurate and transferable parametrization. A description of the key properties of pure DESs and their mixtures, including density, speed of sound, isentropic compressibility, viscosity and activity coefficients, is provided and discussed thoroughly, revealing good agreement with the available experimental data. This methodology allows the screening of the thermophysical properties of DESs, whose knowledge is essential pre-requisite for process design.