Molecular Simulation of SO[sub.2] Separation and Storage Using a Cryptophane-Based Porous Liquid

• Published in: International journal of molecular sciences Vol. 25; no. 5
• Main Authors: Collado, Pablo, Piñeiro, Manuel M, Pérez-Rodríguez, Martín
• Format: Journal Article
• Language: English
• Published: MDPI AG 01-02-2024
• Subjects: Porosity
• ISSN: 1422-0067
• DOI: 10.3390/ijms25052718

A theoretical molecular simulation study of the encapsulation of gaseous SO[sub.2] 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 SO[sub.2] 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 SO[sub.2] bubble in the simulation box. Finally, an evaluation of the radial distribution function of cryptophane-111 and gaseous SO[sub.2] was also performed. From the results obtained, the feasibility of a renewable separation and storage method for SO[sub.2] using porous liquids is mentioned.