RT info:eu-repo/semantics/article
T1 Nanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulation
A1 Atilhan, Mert .
A1 Cincotti, Alberto
A1 Aparicio Martínez, Santiago
K1 Porous liquids
K1 Carbon dioxide
K1 Molecular simulation
K1 Intermolecular forces
K1 Química física
K1 Chemistry, Physical and theoretical
AB The properties of cage(33:133) macrocycle in perchloropropene (PCP) as model for type II porous liquids were studied using molecular simulation tools. Likewise, the behaviour of CO2 in these porous liquid phases were studied to analyse the nanoscopic mechanism for carbon capture purposes. Quantum chemistry calculations using Density Functional Theory were carried out to characterize the intermolecular forces between cage, solvent and CO2 molecules. Molecular dynamics simulations of liquid phases at different cage concentration provides information on the structuring, aggregation, solvation and dynamic properties of these porous liquids. The reported results led to a full characterization of the features controlling type II porous liquids properties as well as the behaviour of carbon dioxide in them, thus providing the required information for the proper design of porous liquids and their use for carbon capturing operations. The nanoscopic structure of the studied fluids showed that it is possible to solubilize suitable amounts of the cages in the solvents to develop a network of pores in the liquid to capture CO2 in an efficient way.
PB Elsevier
SN 0167-7322
YR 2021
FD 2021-05
LK http://hdl.handle.net/10259/6217
UL http://hdl.handle.net/10259/6217
LA eng
NO Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00) and by Junta de Castilla y León (Spain, project BU094G18). We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities.
DS Repositorio Institucional de la Universidad de Burgos
RD 25-abr-2024