%0 Journal Article
%T Molecular Simulation of SO2 Separation and Storage Using a Cryptophane-Based Porous Liquid.
%A Collado P
%A Piñeiro MM
%A Pérez-Rodríguez M
%J Int J Mol Sci
%V 25
%N 5
%D 2024 Feb 27
%M 38473969
%F 6.208
%R 10.3390/ijms25052718
%X 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.