Documents disponibles écrits par cet auteur

Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks / José Palomar in Industrial & engineering chemistry research, Vol. 47 N° 13 (Juillet 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N° 13 (Juillet 2008) . - p. 4523–4532 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 [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

Principal component analysis/UV Spectroscopy for the determination of 1-ethyl-3-methylimidazolium ethylsulfate ionic liquid and toluene concentrations in aqueous solutions / José S. Torrecilla in Industrial & engineering chemistry research, Vol. 47 n°11 (Juin 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°11 (Juin 2008) . - p. 4025–4028 Titre : Principal component analysis/UV Spectroscopy for the determination of 1-ethyl-3-methylimidazolium ethylsulfate ionic liquid and toluene concentrations in aqueous solutions Type de document : texte imprimé Auteurs : José S. Torrecilla, Auteur ; Ester Rojo, Auteur ; Julián García, Auteur ; Francisco Rodríguez, Auteur Année de publication : 2008 Article en page(s) : p. 4025–4028 Note générale : Bibliogr. p. 4028 Langues : Anglais (eng) Mots-clés : Principal  component  analysis;  UV  spectroscopy;  Aqueous  solutions Résumé : In this paper, a new approach based on the principal component analysis technique (PCA) and UV spectroscopy was applied to the determination of low concentrations of 1-ethyl-3-methylimidazolium ethylsulfate ionic liquid ([Emim][EtSO4]) and toluene in aqueous solutions. By optimizing 10 parameters, the integrated PCA/UV spectroscopy system is able to predict [Emim][EtSO4] and toluene concentrations with a mean predictive error of 2.6% without any previous phenomenological knowledge. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie701677m [article] Principal component analysis/UV Spectroscopy for the determination of 1-ethyl-3-methylimidazolium ethylsulfate ionic liquid and toluene concentrations in aqueous solutions [texte imprimé] / José S. Torrecilla, Auteur ; Ester Rojo, Auteur ; Julián García, Auteur ; Francisco Rodríguez, Auteur . - 2008 . - p. 4025–4028. Bibliogr. p. 4028 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°11 (Juin 2008) . - p. 4025–4028 Mots-clés : Principal  component  analysis;  UV  spectroscopy;  Aqueous  solutions Résumé : In this paper, a new approach based on the principal component analysis technique (PCA) and UV spectroscopy was applied to the determination of low concentrations of 1-ethyl-3-methylimidazolium ethylsulfate ionic liquid ([Emim][EtSO4]) and toluene in aqueous solutions. By optimizing 10 parameters, the integrated PCA/UV spectroscopy system is able to predict [Emim][EtSO4] and toluene concentrations with a mean predictive error of 2.6% without any previous phenomenological knowledge. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie701677m