Calculation of thermodynamic parameters of 3-Picrylamino-1,2,4-triazole (PATO) with nanostructure of Nano cone over different temperatures, using density functional theory
محل انتشار: اولین کنفرانس ملی نانو از سنتز تا صنعت
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 673
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شناسه ملی سند علمی:
NFSI01_247
تاریخ نمایه سازی: 17 آبان 1396
چکیده مقاله:
In this study the explosive substance, 3-Picrylamino-1,2,4-triazole (PATO), was attached to nanostructure of Nano cone from its triazole ring. In various temperatures thermodynamic parameters of PATO with Nano cone have been calculated using one of the density functional theory methods, Becke, three-parameter, Lee-Yang-Parr (B3LYP). Thus, these materials were optimized. Then, the thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Important parameters such as the amount of HOMO/LUMO molecular orbital levels, chemical hardness (η), electrophilicity scale (ω), charge transferred (∆Nmax) and chemical potential (μ) were also computed. Finally, the effect of connection location of nanostructure of Nano cone to PATO on explosion properties and other chemical attributes of PATO were evaluated.
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نویسندگان
Roya Ahmadi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Maryam Godarzi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Majid Monajemi
Science and Research Branch, Islamic Azad University, P.O. Box ۱۴۱۵۵-۷۷۵, Tehran, Iran
Reza Ghiasi
Department of Chemistry, Basic Science Faculty, East Tehran Branch, Qiam Dasht, Islamic Azad University,Tehran, Iran