Green solvent screening using modeling and simulation

Solvents play a primary role in the chemical industry, with an increasing regulatory pressure urging to find more benign replacements for conventional fossil-derived solvents. Efficient methods for rational screening, considering the wide variety of green solvent alternatives, are key to promote sustainable processes based on neoteric solvents. This paper summarizes recent advances on green solvent screening using computer-aided methods focused on macroscale modeling of phase equilibrium properties. Particular attention is paid to quantum chemistry methods based on Conductor-like Screening Model (COSMO) as a tool for guiding solvent selection from thermodynamic performance indicators. Integrated methods based on COSMO-derived molecular descriptors combined with molecular and large data-based methods are revised as significant approaches for multiobjective problems. Relevant solvent screening applications for separation operations, reactive systems, and environmental and health properties estimation are reviewed. Future prospects for the design of sustainable industrial systems based on green solvents using in silico strategies are discussed.