Molecular Modeling Analysis of CO Absorption by Glymes.

The properties of diglyme + CO systems were analyzed through density functional theory and molecular dynamics methods with the objective of inferring the microscopic properties of CO capture by glyme-based solvents and the effect of ether group regarding solvents affinity toward CO. Calculations of diglyme + CO molecular clusters using density functional theory allowed accurate quantification and characterization of short-range intermolecular forces between these molecules, whereas the molecular dynamics simulation of diglyme + CO liquid mixtures, for different CO contents, were the means to infer the properties and dynamics of bulk liquid phases upon CO absorption. Likewise, liquid diglyme + CO gas interfaces were also studied using molecular dynamics methods to examine the kinetics of CO capture, adsorption at the gas-liquid interface, and the mechanism of interface crossing, which is of pivotal importance for the design of CO capturing units.