Continuous Energy Values of 3-Amino-4-Nitraminofurazan Molecule by Modern Optimization Techniques
محورهای موضوعی : Data Envelopment AnalysisAhmet Sahiner 1 , Fatih Ucun 2 , Sumeyya Koman 3
1 - Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey
2 - Department of Physics, Faculty of Sciences and Arts, Suleyman Demirel University, 32260, Isparta, Turkey
3 - Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey
کلید واژه: fuzzy sets, DFT, Artificial Intelligence, Optimization Modelling, Nitraminofurazan,
چکیده مقاله :
The conformational energy values of 3-amino-4-nitraminofurazan (C2N4O3H2) molecule changing with two torsion angles were firstly calculated using density functional theory (DFT) with Lee-Young-Parr correlation functional and 6-31 G(d) basis set on Gaussian Program. And then, these obtained discrete data were made continuous by using Fuzzy Logic Modelling (FLM) and Artificial Neural Network (ANN). This allowed us to make predictions about the untested data and, to obtain the optimized energy value depending on two torsion angles with reasonable computational cost, great efficiency and high accuracy. The obtained results were compared with the DFT results by using regression analysis.
تغییـر مقـدار انـرژی سـازگار مولکـول (C2N4O3H2) با دو زاویه پیچشـی ابتدا بـا اسـتفاده از نظریـه تابع چگالـی (DFT) با تابع همبسـتگی -Lee-young par و31-6 مجموعـه پایـه بـر مجموعـهای در برنامه گاوسـی محاسـبه شـد. و پـس از آن، ایـن دادههـا گسسـته به دسـت آمـده با اسـتفاده از منطق مدلسـازی فـازی (FLM) و شـبکه عصبـی مصنوعـی (ANN) پیوسـته سـاخته شـد. این امـر بـه مـا اجـازه پیش بینـی در مورد دادههای تسـت نشـده و، به دسـت آوردن مقـدار انرژی بهینهسـازی شـده وابسـته بـه دو زاویـه چرخش با هزینه محاسـباتی منطقـی، کارایـی زیـاد و دقـت بـالا را میدهـد . نتایـج بـه دسـت آمـده بـا نتایج DFT بـا اسـتفاده از تجزیه و تحلیل رگرسـیون مقایسـه شـدند.
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