RT Journal Article
T1 Molecular simulation of CO2 and H2 encapsulation in a nanoscale porous liquid
A1 Collado, Pablo
A1 Martínez Piñeiro, Manuel
A1 Perez Rodriguez, Martín
K1 2206.08 Estructura Molecular
K1 2206 Física Molecular
AB In this study we analyse from a theoretical perspective the encapsulation of both gaseous H2 and CO2 at different conditions of pressure and temperature in a Type II porous liquid, composed by nanometric scale cryptophane-111 molecules dispersed in dichloromethane, using atomistic molecular dynamics. Gaseous H2 tends to occupy cryptophane–111’s cavities in the early stages of the simulation; however, a remarkably greater selectivity of CO2 adsorption can be seen in the course of the simulation. Calculations were performed at ambient conditions first, and then varying temperature and pressure, obtaining some insight about the different adsorption found in each case. An evaluation of the host molecule cavities accessible volume was also performed, based on the guest that occupies the pore. Finally, a discussion between the different intermolecular host–guest interactions is presented, justifying the different selectivity obtained in the molecular simulation calculations. From the results obtained, the feasibility of a renewable separation and storage method for CO2 using these nanometric scale porous liquids is pointed out.
PB Nanomaterials
SN 20794991
YR 2023
FD 2023-01-19
LK http://hdl.handle.net/11093/4461
UL http://hdl.handle.net/11093/4461
LA eng
NO Nanomaterials, 13(3): 409 (2023)
NO Ministerio de Ciencia e Innovación | Ref. PID2021-125081NB-I00
DS Investigo
RD 25-ene-2025