دانلود مقاله ISI انگلیسی شماره 7650
عنوان فارسی مقاله

پیش بینی گرمای خالص از احتراق ترکیبات آلی از ساختارهای مولکولی بر اساس بهینه سازی کلونی مورچه ها

کد مقاله سال انتشار مقاله انگلیسی ترجمه فارسی تعداد کلمات
7650 2011 5 صفحه PDF سفارش دهید محاسبه نشده
خرید مقاله
پس از پرداخت، فوراً می توانید مقاله را دانلود فرمایید.
عنوان انگلیسی
Predicting the net heat of combustion of organic compounds from molecular structures based on ant colony optimization
منبع

Publisher : Elsevier - Science Direct (الزویر - ساینس دایرکت)

Journal : Journal of Loss Prevention in the Process Industries, Volume 24, Issue 1, January 2011, Pages 85–89

کلمات کلیدی
گرمای احتراق خالص - پیش بینی - ساختار مولکولی - بهینه سازی کلونی مورچه ها
پیش نمایش مقاله
پیش نمایش مقاله پیش بینی گرمای خالص از احتراق ترکیبات آلی از ساختارهای مولکولی بر اساس بهینه سازی کلونی مورچه ها

چکیده انگلیسی

A quantitative structure–property relationship (QSPR) model for prediction of standard net heat of combustion was developed from molecular structures. A diverse set of 1650 organic compounds were employed as the studied dataset, and a total of 1481 molecular descriptors were calculated for each compound. The novel variable selection method of ant colony optimization (ACO) algorithm coupled with the partial least square (PLS) was employed to select optimal subset of descriptors that have significant contribution to the overall property of standard net heat of combustion from the large pool of calculated descriptors. As a result, four molecular descriptors were screened out as the input parameters, and a four-variable multi-linear model was finally constructed using multi-linear regression (MLR) method. The resulted squared correlation coefficient R2 of the model was 0.995 for the training set of 1322 compounds, and 0.996 for the external test set of 328 compounds, respectively. The results showed that an accurate prediction model for the net heat of combustion could be obtained by using the ant colony optimization method. Moreover, this study can provide a new way for predicting the net heat of combustion of organic compounds for engineering based on only their molecular structures.

خرید مقاله
پس از پرداخت، فوراً می توانید مقاله را دانلود فرمایید.