Molecular Modeling Analysis of CO2 Absorption by Glymes

Abstract

The properties of diglyme + CO₂ systems were analyzed through density functional theory and molecular dynamics methods with the objective of inferring the microscopic properties of CO₂ capture by glyme-based solvents and the effect of ether group regarding solvents affinity toward CO₂. Calculations of diglyme + CO₂ 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 + CO₂ liquid mixtures, for different CO₂ contents, were the means to infer the properties and dynamics of bulk liquid phases upon CO₂ absorption. Likewise, liquid diglyme + CO₂ gas interfaces were also studied using molecular dynamics methods to examine the kinetics of CO₂ capture, adsorption at the gas-liquid interface, and the mechanism of interface crossing, which is of pivotal importance for the design of CO₂ capturing units.