Article : texte imprimé

Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks

José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur ; Francisco Rodríguez, Auteur |

Dans Industrial & engineering chemistry research (Vol. 47 N° 13, Juillet 2008)

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 g[...]

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Article : texte imprimé

Development of an a priori ionic liquid design tool. 2. Ionic liquid selection through the prediction of COSMO-RS molecular descriptor by inverse neural network

José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur |

Dans Industrial & engineering chemistry research (Vol. 48 N°4, Février 2009)

In this work, the a priori computational tool for screening ILs, developed in previous part 1, is extended to the simultaneous prediction of a set of IL properties for 45 imidazolium-based ILs. In addition, current part 2 reports the development[...]

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