Molecular Simulation of SO2 Separation and Storage Using a Cryptophane-Based Porous Liquid.
Int J Mol Sci
; 25(5)2024 Feb 27.
Article
en En
| MEDLINE
| ID: mdl-38473969
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.
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MEDLINE
Asunto principal:
Compuestos Policíclicos
/
Simulación de Dinámica Molecular
Idioma:
En
Año:
2024
Tipo del documento:
Article