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Journals / Turkish Computational and Theoretical Chemistry / 2026 / Volume: 3 Issue: 1

A theoretical investigation of TNT in different phases by using DFT

Faik Gökalp(Dr., Kırıkkale University,)0000-0003-4363-3839
Pages
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Publication Date
2019-06-15
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:2,4,6-Trinitrotoluen (TNT) is an important aromatic organic based explosives.
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Key Findings & Data:The computational analysis on the effect of phases (ethanol, methanol and water) is the essential to determine the sensivity of it.
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Conclusion & Impact:The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:TNT · DFT · methanol

Abstract

2,4,6-Trinitrotoluen (TNT) is an important aromatic organic based explosives. The computational analysis on the effect of phases (ethanol, methanol and water) is the essential to determine the sensivity of it. In our study; We investigate the stability, reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.

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Cite This Article

Gökalp, F. (2019). A theoretical investigation of TNT in different phases by using DFT. Turkish Computational and Theoretical Chemistry, Volume: 3 Issue: 1. https://doi.org/10.33435/tcandtc.455731

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