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Investigation of carbon dioxide solubility in various families of deep eutectic solvents by the PC-SAFT EoS

2022-08-09Artigo científico Acesso aberto
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dc.contributor.authorParvaneh, Khalil
dc.contributor.authorHaghbakhsh, Reza
dc.contributor.authorDuarte, Ana Rita C.
dc.contributor.authorRaeissi, Sona
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.pblFrontiers Media
dc.date.accessioned2023-03-16T22:37:48Z
dc.date.available2023-03-16T22:37:48Z
dc.date.issued2022-08-09
dc.descriptionPublisher Copyright: Copyright © 2022 Parvaneh, Haghbakhsh, Duarte and Raeissi.
dc.description.abstractHaving been introduced in 2003, Deep Eutectic Solvents (DESs) make up a most recent category of green solvents. Due to their unique characteristics, and also their tunable physical properties, DESs have shown high potentials for use in various applications. One of the investigated applications is CO2 absorption. The thermodynamic modeling of CO2 solubility in DESs has been pursued by a number of researchers to estimate the capacity and capability of DESs for such tasks. Among the advanced equations of state (EoSs), the Perturbed Chain-Statistical Associating Fluid Theory (PC-SAFT) is a well-known EoS. In this study, the performance of the PC-SAFT EoS for estimating CO2 solubility in various DESs, within wide ranges of temperatures and pressures, was investigated. A large data bank, including 2542 CO2 solubility data in 109 various-natured DESs was developed and used for this study. This is currently the most comprehensive study in the open literature on CO2 solubility in DESs using an EoS. For modeling, the DES was considered as a pseudo-component with a 2B association scheme. CO2 was considered as both an inert and a 2B-component and the results of each association scheme were compared. Considering the very challenging task of modeling a complex hydrogen bonding mixture with gases, the results of AARD% being lower than 10% for both of the investigated association schemes of CO2, showed that PC-SAFT is a suitable model for estimating CO2 solubilities in various DESs. Also, by proposing generalized correlations to predict the PC-SAFT parameters, covering different families of DESs, the developed model provides a global technique to estimate CO2 solubilities in new and upcoming DESs, avoiding the necessity of further experimental work. This can be most valuable for screening and feasibility studies to select potential DESs from the innumerable options available.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent16
dc.format.extent1660426
dc.identifier.doi10.3389/fchem.2022.909485
dc.identifier.issn2296-2646
dc.identifier.otherPURE: 56090715
dc.identifier.otherPURE UUID: 807c5c8b-71dd-40ce-95e6-8061a1e75d83
dc.identifier.otherScopus: 85136550223
dc.identifier.otherWOS: 000843814200001
dc.identifier.otherPubMed: 36017164
dc.identifier.otherPubMedCentral: PMC9395712
dc.identifier.otherORCID: /0000-0003-0800-0112/work/131002326
dc.identifier.urihttp://hdl.handle.net/10362/150724
dc.identifier.urlhttps://www.scopus.com/pages/publications/85136550223
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/EC/H2020/725034/EU
dc.subjectassociation schemes
dc.subjectCO
dc.subjectDES (deep eutectic solvents)
dc.subjectphase behavior
dc.subjectvapor-liquid equilibria (VLE)
dc.subjectGeneral Chemistry
dc.titleInvestigation of carbon dioxide solubility in various families of deep eutectic solvents by the PC-SAFT EoSen
dc.typejournal article
degois.publication.titleFrontiers in Chemistry
degois.publication.volume10
dspace.entity.typePublication
rcaap.rightsopenAccess

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