TY  - JOUR
TI  - The Effects of BTTN, TMETN and DEGDN Molecules on the Explosion Properties of PETN Molecule
AB  - Molecular modelling is an appreciated tool that brings valuable data on physical and chemical characteristics of materials that eliminates the necessity of conducting any experiment. This method allows to calculate the performance of energetic molecules to be synthesized. In the work, the detonation parameters of the energetic organic compounds Pentaerythritol tetranitrate(PETN), Butanetriol trinitrate (BTTN), Trimetylolethane trinitrate (TMETN) and Diethyleneglycol dinitrate (DEGDN) has theoretically been calculated and some values compared with the literature values. Moreover, three hypothetical molecules combining PETN with other explosive molecules have been designed. The detonation properties have been calculated using density functional theory (DFT) with B3LYP/6-31G (d,p) basis set. It has been concluded that all molecules have the effect of increasing the explosion parameters of PETN.
AU  - HİLAL, Cihat
AU  - VARIS, SERHAT
AU  - MERT, MEHMET ERMAN
AU  - Onal, Muserref
AU  - Sarikaya, Yuksel
DO  - 10.19113/sdufenbed.1055889
PY  - 2022
JO  - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
VL  - 26
IS  - 3
SN  - 1300-7688
SP  - 366
EP  - 371
DB  - TRDizin
UR  - http://search/yayin/detay/1143925
ER  -