Publication
Assessing the activity coefficients of water in cholinium-based ionic liquids: experimental measurements and COSMO-RS modeling
| dc.contributor.author | Khan, Imran | |
| dc.contributor.author | Kurnia, Kiki A. | |
| dc.contributor.author | Sintra, Tânia E. | |
| dc.contributor.author | Saraiva, Jorge A. | |
| dc.contributor.author | Pinho, Simão | |
| dc.contributor.author | Coutinho, João A.P. | |
| dc.date.accessioned | 2016-10-10T13:17:39Z | |
| dc.date.available | 2016-10-10T13:17:39Z | |
| dc.date.issued | 2014 | |
| dc.description.abstract | The vapor liquid-equilibrium of water + ionic liquids is relevant for a wide range of applications of these compounds. It is usually measured by ebulliometric techniques, but these are time consuming and expensive. In this work it is shown that the activity coefficients of water in a series of cholinium-based ionic liquids can be reliably and quickly estimated at 298.15K using a humidity meter instrument. The cholinium based ionic liquids were chosen to test this experimental methodology since data for water activities of quaternary ammonium salts are available in the literature allowing the validation of the proposed technique. The COSMO-RS method provides a reliable description of the data and was also used to understand the molecular interactions occurring on these binary systems. The estimated excess enthalpies indicate that hydrogen bonding between water and ionic liquid anion is the dominant interaction that governs the behavior of water and cholinium-based ionic liquids systems, while the electrostatic-misfit and van der Walls forces have a minor contribution to the total excess enthalpies. | pt_PT |
| dc.identifier.citation | Khan, Imran; Kurnia, Kiki A.; Sintra, Tânia E.; Saraiva, Jorge A.; Pinho, Simão; Coutinho, João A.P. (2014). Assessing the activity coefficients of water in cholinium-based ionic liquids: experimental measurements and COSMO-RS modeling. Fluid Phase Equilibria. ISSN 0378-3812. 361, p. 16-22 | pt_PT |
| dc.identifier.doi | 10.1016/j.fluid.2013.10.032 | pt_PT |
| dc.identifier.issn | 0378-3812 | |
| dc.identifier.uri | http://hdl.handle.net/10198/13371 | |
| dc.language.iso | eng | pt_PT |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt_PT |
| dc.subject | Water activity | pt_PT |
| dc.subject | Choline | pt_PT |
| dc.subject | COSMO-RS | pt_PT |
| dc.subject | Ab initio | pt_PT |
| dc.title | Assessing the activity coefficients of water in cholinium-based ionic liquids: experimental measurements and COSMO-RS modeling | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 22 | pt_PT |
| oaire.citation.startPage | 16 | pt_PT |
| oaire.citation.title | Fluid Phase Equilibria | pt_PT |
| oaire.citation.volume | 361 | pt_PT |
| 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 | |
| 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 |