Computation of gas solubilities in choline chloride urea and choline chloride ethylene glycol deep eutectic solvents using Monte Carlo simulations

Deep eutectic solvents (DESs) are considered as green alternatives to room temperature ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly nature. In this work, Monte Carlo (MC) simulations have been used to compute the solubilities of CO₂, H₂S, CH₄, CO, H₂,...

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging to experimentally obtain solubility parameters of non-volatile solvents like ionic liquids (ILs),...