Predictions of Physicochemical Properties of Ionic Liquids with DFT
Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniqu...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2016-07-01
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| Series: | Computation |
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| Online Access: | http://www.mdpi.com/2079-3197/4/3/25 |
| _version_ | 1828294725222793216 |
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| author | Karl Karu Anton Ruzanov Heigo Ers Vladislav Ivaništšev Isabel Lage-Estebanez José M. García de la Vega |
| author_facet | Karl Karu Anton Ruzanov Heigo Ers Vladislav Ivaništšev Isabel Lage-Estebanez José M. García de la Vega |
| author_sort | Karl Karu |
| collection | DOAJ |
| description | Nowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications. |
| first_indexed | 2024-04-13T11:42:27Z |
| format | Article |
| id | doaj.art-1c85b7d5104f4fc9ad0ab0a01e43afe8 |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-04-13T11:42:27Z |
| publishDate | 2016-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-1c85b7d5104f4fc9ad0ab0a01e43afe82022-12-22T02:48:15ZengMDPI AGComputation2079-31972016-07-01432510.3390/computation4030025computation4030025Predictions of Physicochemical Properties of Ionic Liquids with DFTKarl Karu0Anton Ruzanov1Heigo Ers2Vladislav Ivaništšev3Isabel Lage-Estebanez4José M. García de la Vega5Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, EstoniaInstitute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, EstoniaInstitute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, EstoniaInstitute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, EstoniaDepartamento de Química Física Aplicada, Universidad Autónoma de Madrid, Ciudad Universitaria de Cantoblanco, 28049 Madrid, SpainDepartamento de Química Física Aplicada, Universidad Autónoma de Madrid, Ciudad Universitaria de Cantoblanco, 28049 Madrid, SpainNowadays, density functional theory (DFT)-based high-throughput computational approach is becoming more efficient and, thus, attractive for finding advanced materials for electrochemical applications. In this work, we illustrate how theoretical models, computational methods, and informatics techniques can be put together to form a simple DFT-based throughput computational workflow for predicting physicochemical properties of room-temperature ionic liquids. The developed workflow has been used for screening a set of 48 ionic pairs and for analyzing the gathered data. The predicted relative electrochemical stabilities, ionic charges and dynamic properties of the investigated ionic liquids are discussed in the light of their potential practical applications.http://www.mdpi.com/2079-3197/4/3/25DFTionic liquidshigh-throughput computationelectrochemical windowpartial charge transferactivation energyviscosity |
| spellingShingle | Karl Karu Anton Ruzanov Heigo Ers Vladislav Ivaništšev Isabel Lage-Estebanez José M. García de la Vega Predictions of Physicochemical Properties of Ionic Liquids with DFT Computation DFT ionic liquids high-throughput computation electrochemical window partial charge transfer activation energy viscosity |
| title | Predictions of Physicochemical Properties of Ionic Liquids with DFT |
| title_full | Predictions of Physicochemical Properties of Ionic Liquids with DFT |
| title_fullStr | Predictions of Physicochemical Properties of Ionic Liquids with DFT |
| title_full_unstemmed | Predictions of Physicochemical Properties of Ionic Liquids with DFT |
| title_short | Predictions of Physicochemical Properties of Ionic Liquids with DFT |
| title_sort | predictions of physicochemical properties of ionic liquids with dft |
| topic | DFT ionic liquids high-throughput computation electrochemical window partial charge transfer activation energy viscosity |
| url | http://www.mdpi.com/2079-3197/4/3/25 |
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