Show simple item record

dc.contributor.authorAtilhan, Mert .
dc.contributor.authorCincotti, Alberto
dc.contributor.authorAparicio Martínez, Santiago 
dc.date.accessioned2021-11-24T08:10:03Z
dc.date.available2021-11-24T08:10:03Z
dc.date.issued2021-05
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10259/6217
dc.description.abstractThe 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.en
dc.description.sponsorshipMinisterio 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.en
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofJournal of Molecular Liquids. 2021, V. 330, 115660en
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectPorous liquidsen
dc.subjectCarbon dioxideen
dc.subjectMolecular simulationen
dc.subjectIntermolecular forcesen
dc.subject.otherQuímica físicaes
dc.subject.otherChemistry, Physical and theoreticalen
dc.titleNanoscopic characterization of type II porous liquid and its use for CO2 absorption from molecular simulationen
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.molliq.2021.115660es
dc.identifier.doi10.1016/j.molliq.2021.115660
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record