Article
Environmental Sciences
Olivia Christian, Michael Spencer, Melissa Ladyman, Federica Persico, Encina Gutierrez-Carazo, Evie Kadansky, Tracey Temple
Summary: This study investigated the persistence of TATB in the environment and found that TATB exhibits a high resistance to open burning, leading to its long-term presence in soil. The study highlights the need for efficient disposal methods for explosives and further research on the environmental impact and toxicity of TATB.
ENVIRONMENTAL RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Annamaria Halasz, Jalal Hawari, Nancy N. Perreault
Summary: This study investigates the transformation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) under different light conditions. The results show that TATB produces different intermediates and final products under sunlight and UV light exposure. This environmentally relevant discovery provides data on the fate of TATB in surface environments exposed to sunlight and reveals that hydrolytic transformation can continue even without light.
Article
Physics, Applied
Brad A. Steele
Summary: 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) is an insensitive high explosive (HE) that was studied to understand its safety and sensitivity properties. Seven initial decomposition mechanisms of TATB were modeled with ab initio simulations, and their free energy barriers, decomposition rates, and kinetic isotope effects were calculated. The results provided insights into the atomistic decomposition mechanisms of TATB and could be applied to improve safety and sensitivity models.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Engineering, Environmental
Anchita Kalsi, S. Mary Celin, Satyawati Sharma, Sandeep Sahai, Jai Gopal Sharma
Summary: Bioaugmentation using an eco-friendly bioformulation containing Janibacter cremeus showed efficient degradation of HMX in soil under both aerobic and anoxic conditions, with better results observed under saturated moisture conditions. The study also identified potential intermediates and demonstrated the effectiveness of using an inexpensive and natural carrier for immobilizing explosive-degrading microbes in site remediation.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Applied
Ana Racoveanu, Keith R. Coffee, Adele F. Panasci-Nott, Batikan Koroglu, Christopher A. Colla, Jonathan R. I. Lee, Keith D. Morrison, John G. Reynolds
Summary: This study synthesizes and characterizes chemical analogues of TATB with isotopically substituted atoms. Various spectroscopic methods were used to characterize the compounds. These compounds are critical for understanding the decomposition pathways of TATB in abnormal thermal environments.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2023)
Review
Biotechnology & Applied Microbiology
Shilpi Nagar, Shalini Anand, Soumya Chatterjee, Charu Dogra Rawat, Jyoti Lamba, Pramod Kumar Rai
Summary: HMX, a high energy explosive, is widely used in military and other applications, but its waste causes significant environmental contamination. Therefore, studying its biodegradation is crucial, while conventional waste management practices are deemed insufficient.
ENVIRONMENTAL TECHNOLOGY & INNOVATION
(2021)
Article
Physics, Applied
Joel G. Christenson, Laurence E. Fried, Sorin Bastea, Michael H. Nielsen, Trevor M. Willey, Michael Bagge-Hansen
Summary: Thermochemical models of detonation are used to estimate energy delivery. This study proposes an equation of state (EOS) for carbon-rich condensates formed during the detonation of TATB-based explosives. The EOS shows high compressibility and exhibits graphite- and diamond-like behavior as a function of pressure. The soot model improves the accuracy of thermochemical calculations for TATB-based explosives and similar substances.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
P. Lafourcade, J. -B. Maillet, J. Roche, M. Sakano, B. W. Hamilton, A. Strachan
Summary: A coupled response between thermomechanical and chemical behaviors is induced in high-energy-density materials under extreme conditions (shock loading). This study develops a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and applies unsupervised machine learning techniques to extract its main chemical decomposition steps.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Chemical
Yao Xu, Yi Tian, Hong Wang, Cui Zhang, Chen Liu, Zhaolong Yang, Weibin Zhang, Rui Liu, Pengwan Chen
Summary: Hot-pressed TATB-based PBX exhibits significant anisotropic and irreversible expansion properties. The crystal orientation of TATB in PBX under different thermal-mechanical coupling loading conditions was studied. The optimal hot pressing parameters were determined based on the analysis of microstructures and compression strength.
Article
Chemistry, Applied
Meizhuang Qiao, Yinjie Wang, Jiping Liu, Zhuqing Fang, Dongsen Zheng, Chuang Yu, Yuanfang Cheng
Summary: In this study, TATB and TATB-d6 were synthesized using phloroglucinol as raw material. Their molecular structure and micromorphology were characterized, and their thermal behaviors and non-isothermal kinetic decomposition parameters were investigated. The results showed that TATB-d6 had improved heat stabilization and higher thermal detonation critical temperature.
JOURNAL OF ENERGETIC MATERIALS
(2022)
Article
Chemistry, Applied
Ni-Na Ge, Yong Jiang, Song Wu, Jiao-Hu Huang
Summary: We conducted quantum-based molecular dynamics simulations to investigate the initial chemical processes of TATB at different temperatures. The results show that initial heating primarily leads to the binding of adjacent TATB molecules rather than their decomposition. The stability sequence of bonds and the main reaction pathways were identified.
JOURNAL OF ENERGETIC MATERIALS
(2022)
Article
Chemistry, Physical
Rong Wang, Jian Liu, Xudong He, Weiyu Xie, Chaoyang Zhang
Summary: This study uses machine learning and theoretical calculations to analyze the energy characteristics of two distinctive nitrobenzene compounds, demonstrating the significant potential of machine learning in the field of energetic materials. The research provides a useful guideline for the use of machine learning in the EMs field.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Yingzhe Liu, Tao Yu, Weipeng Lai, Yiding Ma, Zhongxue Ge, Fang-Ling Yang, Peng-Yu Liang, Yu Long, Pan-Pan Zhou, Zhaoyong Yang
Summary: By conducting first principles investigation and Hirshfeld surface analysis, the study revealed the significance of intermolecular interactions in TATB crystals, as well as the influence of hydrogen bonding and π-π interactions on the TATB crystal.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Harris E. Mason, Christopher A. Colla, Ana Racoveanu, Keith R. Coffee, Adele F. Panasci-Nott, Evan M. Kahl, John G. Reynolds
Summary: Examining isotopically 15N-labeled versions of TATB, this study investigates the effects of intra- and intermolecular hydrogen bonding on its solid-state and solution phase structure. The results demonstrate the presence of distinctive nitrogen sites and provide further evidence of the role of hydrogen bonding in the TATB structure.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
Romain Perriot, Marc J. Cawkwell
Summary: Reverse non-equilibrium molecular dynamics (RNEMD) simulations were used to determine the full thermal conductivity tensor for beta-HMX, a monoclinic high explosive crystal. The results showed a highly anisotropic thermal conductivity with significant variations between different directions, temperatures, and pressures. The simulations compared well with experimental results and provide a useful tool for determining thermal conductivity in different conditions.
JOURNAL OF APPLIED PHYSICS
(2021)
