RT Journal Article
T1 Molecular simulation of SO2 separation and storage using a cryptophane-based porous liquid
A1 Collado, Pablo
A1 Piñeiro, Manuel M.
A1 Perez Rodriguez, Martín
K1 2307 Química Física
K1 2206 Física Molecular
AB 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.
PB International Journal of Molecular Sciences
SN 14220067
YR 2024
FD 2024-02-27
LK http://hdl.handle.net/11093/6599
UL http://hdl.handle.net/11093/6599
LA eng
NO International Journal of Molecular Sciences, 25(5): 2718 (2024)
NO Agencia Estatal de Investigación | Ref. PID2021-125081NB-I00
DS Investigo
RD 17-sep-2024