Computational modeling of gas absorbers hybrid materials

Abstract

Sulphur dioxide, SO2, is one of the gases responsible for acid rain, and originates from burning of oil, coal and wood. There are some post-combustion methods that have been employed to capture SO2, but these methods have some deficiencies. Therefore, alternative methods have been proposed for capturing this gas, which involves the capture by polymers, ionic liquids and minerals, e.g. clays. In this project, hybrid materials made of poly (oxyethylene), PEO, and PEO in mixtures of ionic liquid confined in Montmorillonite clay will be investigated by means of molecular dynamics simulations as SO2 absorber materials. Models of ionic liquid, PEO and clay will be the same as those employed in recent work by our group. From the simulations, we will characterize the structure of PEO and confined ionic liquid as well as gas SO2. Swelling energy of the hybrid material by SO2 gas will be estimated and will be used to evaluate the stability of the materials in the presence of SO2.