{Reference Type}: Journal Article
{Title}: Molecular Simulation of SO2 Separation and Storage Using a Cryptophane-Based Porous Liquid.
{Author}: Collado P;Piñeiro MM;Pérez-Rodríguez M;
{Journal}: Int J Mol Sci
{Volume}: 25
{Issue}: 5
{Year}: 2024 Feb 27
{Factor}: 6.208
{DOI}: 10.3390/ijms25052718
{Abstract}: 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.