Molecular Simulation of SO₂ Separation and Storage Using a Cryptophane-Based Porous Liquid

A theoretical molecular simulation study of the encapsulation of gaseous SO₂ at different temperature conditions in a type II porous liquid is presented here. The system is composed of cage cryptophane-111 molecules that are dispersed in dichloromethane, and it is described using an atomistic modelling of molecular dynamics. Gaseous SO₂ tended to almost fully occupy cryptophane-111 cavities throughout the simulation. Calculations were performed at 300 K and 283 K, and some insights into the different adsorption found in each case were obtained. Simulations with different system sizes were also studied. An experimental-like approach was also employed by inserting a SO₂ bubble in the simulation box. Finally, an evaluation of the radial distribution function of cryptophane-111 and gaseous SO₂ was also performed. From the results obtained, the feasibility of a renewable separation and storage method for SO₂ using porous liquids is mentioned.