[article]
| Titre : |
Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks |
| Type de document : |
texte imprimé |
| Auteurs : |
José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur ; Francisco Rodríguez, Auteur |
| Année de publication : |
2008 |
| Article en page(s) : |
p. 4523–4532 |
| Note générale : |
Bibliogr. p. 4530-4532 |
| Langues : |
Anglais (eng) |
| Mots-clés : |
Ionic liquids Charge distribution COSMO-RS methodology |
| Résumé : |
An innovative computational approach is proposed to design ionic liquids (ILs) based on a new a priori molecular descriptor of ILs, derived from quantum-chemical COSMO-RS methodology. In this work, the charge distribution on the polarity scale given by COSMO-RS is used to characterize the chemical nature of both the cations and anions of the IL structures, using simple molecular models in the calculations. As a result, a novel a priori quantum-chemical parameter, Sσ-profile, is defined for 45 imidazolium-based ILs, as a quantitative numerical indicator of their electronic structures and molecular sizes. Subsequently, neural networks (NNs) are successfully applied to establish a relationship between the electronic information given by the Sσ-profile molecular descriptor and the density properties of IL solvents. As a consequence, we develop here an a priori computational tool for screening ILs with required properties, using COSMO-RS predictions to NN design and optimization. Current methodology is validated following a classical quantitative structure−property relationship scheme, which is the main aim of this work. However, a second part of the current investigation will be devoted to a more useful design strategy, which introduces the desired IL properties as input into inverse NN, resulting in selections of counterions as output, i.e., directly designing ILs on the computer. |
| En ligne : |
http://pubs.acs.org/doi/abs/10.1021/ie800056q |
in Industrial & engineering chemistry research > Vol. 47 N° 13 (Juillet 2008) . - p. 4523–4532
[article] Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks [texte imprimé] / José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur ; Francisco Rodríguez, Auteur . - 2008 . - p. 4523–4532. Bibliogr. p. 4530-4532 Langues : Anglais ( eng) in Industrial & engineering chemistry research > Vol. 47 N° 13 (Juillet 2008) . - p. 4523–4532
| Mots-clés : |
Ionic liquids Charge distribution COSMO-RS methodology |
| Résumé : |
An innovative computational approach is proposed to design ionic liquids (ILs) based on a new a priori molecular descriptor of ILs, derived from quantum-chemical COSMO-RS methodology. In this work, the charge distribution on the polarity scale given by COSMO-RS is used to characterize the chemical nature of both the cations and anions of the IL structures, using simple molecular models in the calculations. As a result, a novel a priori quantum-chemical parameter, Sσ-profile, is defined for 45 imidazolium-based ILs, as a quantitative numerical indicator of their electronic structures and molecular sizes. Subsequently, neural networks (NNs) are successfully applied to establish a relationship between the electronic information given by the Sσ-profile molecular descriptor and the density properties of IL solvents. As a consequence, we develop here an a priori computational tool for screening ILs with required properties, using COSMO-RS predictions to NN design and optimization. Current methodology is validated following a classical quantitative structure−property relationship scheme, which is the main aim of this work. However, a second part of the current investigation will be devoted to a more useful design strategy, which introduces the desired IL properties as input into inverse NN, resulting in selections of counterions as output, i.e., directly designing ILs on the computer. |
| En ligne : |
http://pubs.acs.org/doi/abs/10.1021/ie800056q |
|
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