Predicting the density and viscosity of deep eutectic solvents at atmospheric and elevated pressures

Abstract

Deep eutectic solvents (DESs) are promising and sustainable substitutes for organic solvents in various applications. The knowledge of their density and viscosity at different temperatures and pressures is crucial for the corresponding process design. However, most literature primarily focuses on predicting these properties at atmospheric pressure. In this study, we employed the perturbed chain polar statistical associating fluid theory (PCP-SAFT) model and entropy scaling method to predict DESs’ density and viscosity at atmospheric and elevated pressures. 2831 density data points of 38 DESs and 1018 viscosity data points of 31 DESs at different temperatures and pressures were used to evaluate the accuracy of the applied methods. The pure component PCP-SAFT parameters of choline chloride (ChCl) were regressed using density data of ChCl-based DES at various temperatures and pressures. It was found that the PCP-SAFT model can provide satisfactory density predictions for DESs at atmospheric pressure, even without using the system-specific binary interaction parameter (kij=0). However, accurate viscosity prediction at atmospheric pressure for DESs necessitated the inclusion of the binary interaction parameter (kij=aijT+bij) in the PCP-SAFT model. The system-specific coefficients aij andbij, derived from experimental data at atmospheric pressure, were used to predict the density or viscosity of DES at elevated pressures. Accurate predictions for density were observed across the entire pressure range, whereas effective viscosity predictions were confined to a specific pressure range.