Molecular simulations of Deep Eutectic Solvents (DESs) and their Gaseous Mixtures for Potential Use as Solvents in Gas Separation Applications
Solvents are crucial to many process, including reaction, separation, and stabilization. Among many existing issues, one of the major concerns of conventional organic solvents is the fact that they are toxic, volatile and are non-biodegradable. As a result, there is an urgent need of a solvent that is not only suitable for the process but also is sustainable. It has been found that deep eutectic solvents (DESs) that are comprised of organic cations and anions (like room temperature ionic liquids (ILs)) have many unique properties that make them potential candidate. DESs have additional advantage over ILs as they are made of natural sources and are considerably cheaper. In this work, molecular dynamics (MD) and Monte Carlo (MC) simulations will be performed to study deep eutectic solvents (DESs) and their gaseous mixture in a wide temperature and pressure range. Here we will first compute the structural and dynamical properties of common DESs in bulk and then, compare the results with the available experimental data to validate the model. Once confident that the model is accurate enough to predict the bulk properties, gases such as CO2, H2, N2 and H2S will be introduced in the system and changes in the properties would be studied by calculating densities, mean square displacements (MSDs), radial distribution functions (RDFs) and special distribution functions (SDFs). We will also compute absorption isotherms of the pure gases as well as their mixtures at several process conditions. A detailed comparison of the properties of these systems will be presented and discussed.
Physicochemical properties of choline chloride–ethylene glycol based deep eutectic solvent and its mixtures with water using molecular dynamics simulation
Physicochemical properties of choline chloride–ethylene glycol based deep eutectic solvent and its mixtures with water using molecular dynamics simulation