Article
Engineering, Environmental
Jimmy Murillo-Gelvez, Dominic M. Di Toro, Herbert E. Allen, Richard F. Carbonaro, Pei C. Chiu
Summary: This study demonstrates the reduction of 3-Nitro-1,2,4-triazol-5-one (NTO) by anthraquinone-2,6-disulfonate (AQDS) and Leonardite humic acid (LHA), with reduction being influenced by pH levels and electron content of LHA. The research also shows that the physical conformation of LHA kinetically limits NTO access to hydroquinone groups, emphasizing the importance of carbonaceous materials in controlling the environmental fate of NTO.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Engineering, Environmental
Dana Tran, Jennifer Weidhaas
Summary: This study explores the treatment options for munitions wastewater contaminated with the explosive NTO. It demonstrates that anion exchange resins, specifically perchlorate selective resins, can effectively adsorb and desorb NTO. The kinetic experiments suggest that equilibrium adsorption between NTO and the resins can be achieved within 120 minutes.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Environmental Sciences
Leonid Gorb, Mykola Ilchenko, Jerzy Leszczynski
Summary: Through computational study, we found that the decomposition mechanisms of energetic compounds depend on the adsorption position of Fe13O13 nanoparticles. Different adsorption positions affect the reactivity and thermodynamic characteristics of the molecules. Two decomposition pathways were identified, involving inter-complex oxygen transfer of the nitro-group oxygen and transfer of nitro-group oxygen along with hydrogen transfer. Furthermore, the interaction between energetic molecules and Fe13O13 nanoparticles is accompanied by barrier-less electron transfer.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2022)
Article
Chemistry, Analytical
Xiaofeng Yuan, Qianjin Guo, Shuhai Zhang, Ruijun Gou, Ying Huang
Summary: In this paper, the thermal decomposition process of NTO/Poly-NIMMO based PBXs was simulated and analyzed. The results showed that the addition of Poly-NIMMO can reduce the hydrogen transfer reactions between NTO molecules, promote the thermal decomposition of NTO, and decrease the sensitivity of PBXs to thermal stimulation.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Article
Energy & Fuels
Guanchao Lan, Jing Li, Guangyuan Zhang, Jian Ruan, Zhiyan Lu, Shaohua Jin, Duanlin Cao, Jianlong Wang
Summary: TG-FTIR-MS techniques and ReaxFF molecular dynamics simulations were used to identify the main thermal decomposition intermediate and final products of 3-nitro-1,2,4-triazol-5-one (NTO). The study results showed the main intermediate products and final gas products, as well as the main chemical reactions during NTO thermal decomposition. Three main decomposition paths of NTO were obtained based on the generation time of intermediate products and final products. According to experimental and simulation results, the thermal decomposition mechanisms of NTO were determined.
Article
Chemistry, Physical
Ziyang Guo, Liyuan Qin, Shuai Zhao, Deqiu Wang, Xijuan Lv, Yujie Qiang, Wei Guo, Qinghai Shu, Y. Yao
Summary: By using ab initio molecular dynamics (AIMD) and density functional theory (DFT) calculations, this study investigates the mechanism of NTO induced metal corrosion. The results reveal that the acidity of NTO originates from its lower dehydrogenation barrier at the N4 site compared to the N1 site. NTO shows strong adsorption on Fe(110) in a nitro-dissociation manner, and the nitro-to-amino reaction can occur catalyzed by Fe(110) and hydrogen shuttling.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Engineering, Environmental
Camila L. Madeira, Osmar Menezes, Doyoung Park, Kalyani Jog, Janet K. Hatt, Savia Gavazza, Mark J. Krzmarzick, Reyes Sierra-Alvarez, Jim C. Spain, Konstantinos T. Konstantinidis, Jim A. Field
Summary: NTO, an ingredient of insensitive military explosives, has been identified as an emergent environmental pollutant. Research shows that anaerobic respiration can degrade NTO and produce energy.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Lixiaosong Du, Shaohua Jin, Pengsong Nie, Chongchong She, Junfeng Wang
Summary: A study utilizing the newly parameterized ReaxFF-lg reactive force field was conducted to explore the initial decomposition mechanism of 3-Nitro-1,2,4-triazol-5-one (NTO) under shock loading. The simulation results revealed that the dominant mechanisms of NTO decomposition involved NO2 elimination and skeleton heterocycle cleavage, with a small amount of dissociation triggered by intermolecular hydrogen transfer.
Article
Chemistry, Physical
Yiyi Xiao, Haonan Jia, Bo Jin, Qiong Huang, Rufang Peng, Shijin Chu
Summary: Isothermal decomposition kinetics play a crucial role in assessing the stability, risk, and reaction mechanism of energetic materials. In this study, the thermal decomposition of nitro-1,2,4-triazol-3-one (NTO) was investigated using a self-developed isothermal decomposition gas manometric device. The activation energies and pre-exponential factors were calculated, and the results indicate a two-stage decomposition process for NTO. The study also suggests a mechanism involving a transition from nucleation and nuclei growth to gas diffusion. The kinetic data obtained from this study are reliable and contribute to the kinetic database of NTO.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
(2023)
Article
Chemistry, Applied
Gennady T. Sukhanov, Konstantin K. Bosov, Anna G. Sukhanova, Yulia Filippova, Irina A. Krupnova, Ekaterina Pivovarova
Summary: By nucleophilic substitution of heterocycles, energetic polymers with high thermal stability and density were synthesized and characterized using H-1,C-13 NMR, infrared spectroscopy, and elemental analysis. Experimental measurements and data from DSC provided information on phase transitions and thermal decomposition. These polymers are considered attractive candidates for the matrix of energetic binders due to their unique properties.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2021)
Article
Biochemistry & Molecular Biology
Ahmed Fouzi Tarchoun, Djalal Trache, Amir Abdelaziz, Abdelatif Harrat, Walid Oussama Boukecha, Mohamed Abderrahim Hamouche, Hani Boukeciat, Mohammed Dourari
Summary: This research developed high-energy dense composites based on hydrazine 3-nitro-1,2,4-triazol-5-one (HNTO) and nitrated cellulose. The experimental characterization and theoretical calculations revealed that the formulated composites exhibited good compatibility, high density, and excellent energetic performance. The research also provided insights into the kinetic behaviors of the composites based on measured data.
Article
Environmental Sciences
Y. Yu, R. A. Root, R. Castrejon Miranda, R. Sierra-Alvarez, J. Chorover, J. A. Field
Summary: The military is adopting insensitive munitions compounds (IMCs) to prevent accidental detonations during the handling and use of explosives. A key component of IMCs is 3-nitro-1,2,4-triazol-5-one (NTO), which can contaminate the subsurface due to its high solubility in water. This study demonstrates that zero-valent iron (ZVI) can effectively reduce NTO to its daughter product, 3-amino-1,2,4-triazol-5-one, in acidic conditions. Various depassivating pretreatments were also tested, with treatment using 1 M hydrochloric acid being the most effective for heavily passivated ZVI materials.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2023)
Article
Thermodynamics
Yonghu Zhu, Liping Jiang, Xiaolong Fu, Ruiqi Shen, Lizhi Wu
Summary: Graphene-based combustion catalysts have attracted much attention due to their excellent catalytic performance. In this study, graphene oxide-(ferrocenylmethyl) dimethylamine-3-nitro-1,2,4-triazol-5-one (GO@MAFcNTO) composites with different GO contents were prepared and systematically characterized. The catalytic effect of GO@MAFcNTO on AP and the combustion performance of HTPB propellant containing GO@MAFcNTO were investigated. The results demonstrated that GO@MAFcNTO effectively reduces the activation energy and decomposition temperature of AP and significantly improves the combustion performance of HTPB propellant.
COMBUSTION AND FLAME
(2023)
Article
Engineering, Electrical & Electronic
Pragnesh N. Dave, Ruksana Sirach
Summary: The co-precipitation technique was used to produce nanometer cobalt ferrite (CoF) successfully. The size reduction of sensitive HEM 3-nitro-2,4-dihydro-3H-1,2,4-triazol-5-one (NTO) was effectively achieved by the solvent-antisolvent approach. The effect of 5% by mass CoF on the thermolysis of NTO and nanosize NTO (r-NTO) was investigated using simultaneous thermal analysis, and the activation energy of both NTO and r-NTO was raised in the presence of CoF additive.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Multidisciplinary
Gennady F. Rudakov, Ivan B. Kozlov, Nikolay Boev, Svetlana S. Zinchenko, Lyudmila Ya Melnikova, Viacheslav Yu Egorshev, Valery P. Sinditskii
Summary: The reaction involving the replacement of the pyrazolyl fragment in 3,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazine with 3-nitro-1,2,4-triazol-5-one (NTO) led to the synthesis of mono- and disubstitution products. Further interaction with O- and N-nucleophiles resulted in the preparation of various polynitrogen tetrazine derivatives. The stability of the new compounds showed a surprising decrease when transitioning from symmetrically substituted tetrazines to asymmetric ones.