Continuous Energy Values of 3-Amino-4-Nitraminofurazan Molecule by Modern Optimization Techniques

Subject Areas : Data Envelopment Analysis

Ahmet  Sahiner ¹ (Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey)
Fatih  Ucun ² (Department of Physics, Faculty of Sciences and Arts, Suleyman Demirel University, 32260, Isparta, Turkey)
Sumeyya  Koman ³ (Department of Mathematics, Faculty of Sciences and Arts, Suleyman Demirel University , 32260, Isparta, Turkey)

Received: 2017-03-15 Accepted : 2017-05-19 Published : 2017-12-01

Keywords: fuzzy sets, DFT, Artificial Intelligence, Optimization Modelling, Nitraminofurazan,

Abstract :

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.

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