Publication
Interactions of pyridinium, pyrrolidinium or piperidinium based ionic liquids with water: measurements and COSMO-RS modelling
| dc.contributor.author | Khan, Imran | |
| dc.contributor.author | Taha, Mohamed | |
| dc.contributor.author | Pinho, Simão | |
| dc.contributor.author | Coutinho, João A.P. | |
| dc.date.accessioned | 2016-10-10T13:52:00Z | |
| dc.date.available | 2016-10-10T13:52:00Z | |
| dc.date.issued | 2016 | |
| dc.description.abstract | Looking for a better knowledge concerning water and ionic liquids (ILs) interactions, a systematic study of the activity coefficients of water in pyridinium, pyrrolidinium and piperidinium-based ILs at 298.2 K is here presented based on water activity measurements. Additionally, the study of the structural effects of the pyridinium-based cation is also pursued. The results show that non-aromatic ILs are interacting more with water than aromatic ones, and among the ortho, meta and para isomers of 1-butyl-methylpyridinium chloride, the ortho position confers a more hydrophilic character to that specific IL. The physicalchemistry of the solutions was interpreted based on dissociation constants, natural bond orbitals and excess enthalpies providing a sound basis for the interpretation of the experimental observations. These results show that hydrogen bonding controls the behavior of these systems, being the anion-water one of the most relevant interactions, but modulated by the anionecation interactions. | pt_PT |
| dc.description.sponsorship | This work is being developed in the scope of the projects CICECO-Aveiro Institute of Materials (Ref. FCT UID /CTM /50011/ 2013), financed by national funds through the FCT/MEC and when applicable co-financed by FEDER under the PT2020 Partnership Agreement, and LSRE/LCM (Ref. FCT UID/EQU/50020/2013). Imran Khan and Mohamed Taha acknowledge Fundaç~ao para a Ciȇncia e Tecnologia for the postdoctoral grants SFRH/BPD/76850/2011 and SFRH/BPD/78441/2011, respectively. The authors I. Khan also acknowledges for financial support from FCT for the project EXPL/ QEQ-PRS/0224/2013. | |
| dc.identifier.citation | Khan, Imran; Taha, Mohamed; Pinho, Simão; Coutinho, João A.P. (2016). Interactions of pyridinium, pyrrolidinium or piperidinium based ionic liquids with water: measurements and COSMO-RS modelling. Fluid Phase Equilibria. ISSN 0378-3812. 414, p.93-100 | pt_PT |
| dc.identifier.doi | 10.1016/j.fluid.2016.01.014 | pt_PT |
| dc.identifier.issn | 0378-3812 | |
| dc.identifier.uri | http://hdl.handle.net/10198/13375 | |
| dc.language.iso | eng | pt_PT |
| dc.relation | SELECTION OF IONIC LIQUIDS AS ENTRAINERS FOR THE EXTRACTIVE DISTILLATION OF WATER-ALCOHOLS | |
| dc.relation | BIOMIMETIC CO2 SEQUESTRATION USING CARBONIC ANHYDRASE, AMINE-BASED BUFFERS, AND IONIC LIQUIDS | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt_PT |
| dc.subject | Activity coefficient | pt_PT |
| dc.subject | Water activity | pt_PT |
| dc.subject | COSMO-RS | pt_PT |
| dc.subject | Hydrogen bonding | pt_PT |
| dc.subject | Excess enthalpy | pt_PT |
| dc.title | Interactions of pyridinium, pyrrolidinium or piperidinium based ionic liquids with water: measurements and COSMO-RS modelling | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.awardTitle | SELECTION OF IONIC LIQUIDS AS ENTRAINERS FOR THE EXTRACTIVE DISTILLATION OF WATER-ALCOHOLS | |
| oaire.awardTitle | BIOMIMETIC CO2 SEQUESTRATION USING CARBONIC ANHYDRASE, AMINE-BASED BUFFERS, AND IONIC LIQUIDS | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876/UID%2FCTM%2F50011%2F2013/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876/UID%2FEQU%2F50020%2F2013/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F76850%2F2011/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F78441%2F2011/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/5876-PPCDTI/EXPL%2FQEQ-PRS%2F0224%2F2013/PT | |
| oaire.citation.endPage | 100 | pt_PT |
| oaire.citation.startPage | 93 | pt_PT |
| oaire.citation.title | Fluid Phase Equilibria | pt_PT |
| oaire.citation.volume | 414 | pt_PT |
| oaire.fundingStream | 5876 | |
| oaire.fundingStream | 5876 | |
| oaire.fundingStream | 5876-PPCDTI | |
| person.familyName | Pinho | |
| person.givenName | Simão | |
| person.identifier | 810882 | |
| person.identifier.ciencia-id | 481D-73AD-8D0F | |
| person.identifier.orcid | 0000-0002-9211-857X | |
| person.identifier.rid | D-4148-2013 | |
| person.identifier.scopus-author-id | 7003570175 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | restrictedAccess | pt_PT |
| rcaap.type | article | pt_PT |
| relation.isAuthorOfPublication | 8ef7789a-34f3-4915-a666-4efe26272a30 | |
| relation.isAuthorOfPublication.latestForDiscovery | 8ef7789a-34f3-4915-a666-4efe26272a30 | |
| relation.isProjectOfPublication | ad4b6226-d720-43f4-b75d-b2188a302a4e | |
| relation.isProjectOfPublication | 66ec3fc3-043e-4147-a64b-3d87442cc076 | |
| relation.isProjectOfPublication | 957a9535-af90-4afe-853c-f4f99e0c82bb | |
| relation.isProjectOfPublication | 7425e598-289b-4c0a-b9fa-6c17269c64cb | |
| relation.isProjectOfPublication | 0f74ff6c-1e9e-46e0-acec-aef992f2de67 | |
| relation.isProjectOfPublication.latestForDiscovery | 7425e598-289b-4c0a-b9fa-6c17269c64cb |