Ionic liquids have considerable capacity to solubilise gases, for example, CO2. In this project we will perform computational simulations based on molecular dynamics method for hybrid materials formed by ionic liquids confined in porous carbon materials with the application of electrical potential. From the configurations generated by the simulations, we will carry out the structural characterization of CO2 in the gas-electrode and electrolyte-electrolyte interfaces (ionic liquids). In addition, we will evaluate the CO2 absorption capacity of two ionic liquids formed by phosphonium and sulfonium cations confined in porous materials with the application of an electric field. Potential of Mean Force will also be calculated for the different materials.
News published in Agência FAPESP Newsletter about the scholarship: