سال انتشار: ۱۳۹۰

محل انتشار: کنفرانس بین المللی فرآورش پلیمرها

تعداد صفحات: ۴

نویسنده(ها):

Abbas Mohammadi – Department of polyurethane, Faculty of Science, Iran Polymer and Petrochemical Institute, Tehran, Iran. O. Box: 14965/115
Davood Ajloo – School of Chemistry, Damghan University, Damghan, Iran, P. O.Box: 3671641167
Mehdi Barikani – Department of polyurethane, Faculty of Science, Iran Polymer and Petrochemical Institute, Tehran, Iran. O. Box: 14965/115

چکیده:

Quantitative structure-properties relationship (QSPR) has been applied to modeling and predicting the glass transition temperature (Tg) of forty aromatic heterocyclic polyimides. Structures of these compounds were optimized geometrically by Hyperchem7.0 and molecular descriptors were obtained by Dragon5.5 software. Multiple linear regression (MLR) based on stepwise variable selection was employed to find the most convenient quantitative models. Two models were suggested, one model having seven descriptors (R = 0.966, Q2cv = 0.945, F = 65.4, Std. Error of the Estimate =10.26) and other model involving three descriptors (R=0.867, F= 36.3, Std. Error of the Estimate =18.87). Cross validation to evaluate the reliability of first model was performed by MATLAB software. The effect of number of descriptors on the correlation coefficient (R) and F-ratio were considered. It was observed that R and F are increased due to increasing the number of descriptors. The best model is that has higher R, F and smaller number of descriptors