| Titre : | QSPR prediction of surface tension of refrigerants from their molecular structures (2012) |
| Titre original : | Prévision QSPR (fondée sur la relation quantitative entre la structure et les propriétés) de la tension superficielle des frigorigènes à partir de leurs structures moléculaires |
| Auteurs : | Aboozar Khajeh, Auteur ; Hamid Modarress, Auteur |
| Type de document : | Article : texte imprimé |
| Dans : | International journal of refrigeration (Vol. 35 N° 1, Janvier 2012) |
| Article en page(s) : | pp. 150–159 |
| Note générale : | Génie mécanique |
| Langues : | Anglais |
| Tags : | Surface tension Refrigerant Structure Property Relationship Neuro-fuzzy inference system |
| Résumé : | In this work, quantitative structure-property relationship (QSPR) models for prediction of surface tension of 224 refrigerant compounds on the basis of their molecular structures were developed by using genetic function approximation (GFA) and adaptive neuro-fuzzy inference system (ANFIS) methods. GFA was used to select the most important molecular descriptors and develop the linear model. To develop a nonlinear model, the four descriptors selected by GFA were used as the inputs for ANFIS method. The predictive ability of the developed model was evaluated by predicting the surface tension of a number of compounds as a test set. The squared correlation coefficients of surface tension predicted by the GFA and ANFIS methods were 0.985 and 0.996, respectively. The final results suggest that the obtained QSPR model can be applied for predicting the surface tension of refrigerant compounds with high accuracy and simplicity. |
| ISSN : | 0140-7007 |
| En ligne : | http://www.sciencedirect.com/science/article/pii/S0140700711001964 |
