2026-09-21T01:37:06Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/62172024-06-12T11:48:32Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Atilhan, Mert Cincotti, Alberto Aparicio Martínez, Santiago 2021-11-24T08:10:03Z 2021-11-24T08:10:03Z 2021-05 0167-7322 http://hdl.handle.net/10259/6217 10.1016/j.molliq.2021.115660 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. 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. application/pdf eng Elsevier Journal of Molecular Liquids. 2021, V. 330, 115660 https://doi.org/10.1016/j.molliq.2021.115660 info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101987-B-I00/ES/NANOCOMPOSITES POROSOS DE LIQUIDOS IONICOS PARA EL ALMACENAMIENTO DE METANO info:eu-repo/grantAgreement/Junta de Castilla y León//BU094G18//MODELIZACIÓN TEÓRICA DE DISOLVENTES EUTÉCTIVOS PARA EL DISEÑO DE PROCESOS DE SEPARACIÓN SOSTENIBLES Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Porous liquids Carbon dioxide Molecular simulation Intermolecular forces Química física Chemistry, Physical and theoretical Nanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulation info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion