Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP): Insights from experiments and simulations
Source abstract
Abstract
This study investigates the corrosion mechanism of carbon steel (CS) induced by high-energy density materials (HEDMs), NTO and AP. CS exhibited corrosion rates of 1.314 mm/y and 8.690 mm/y when exposed to NTO and AP powders, respectively. However, these rates shifted to 9.050 mm/y for NTO and 3.597 mm/y for AP in solution. Experiments combining grand canonical Monte Carlo (GCMC) and ab initio molecular dynamics (AIMD) simulations demonstrate AP’s greater susceptibility to hygroscopicity, establishing a corrosive environment. CS maintains an unabated corrosion rate as Cl - from AP reduction damages corrosion products. Conversely, NTO’s compact corrosion products effectively delay CS corrosion.
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Research context
OpenAlex topics: Energetic Materials and Combustion · Corrosion Behavior and Inhibition · Synthesis and Characterization of Heterocyclic Compounds
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (62)
Show source-provided references
1. Iron corrosion in the “inert” supercritical CO2, ab initio dynamics insights: how impurities matter10.1016/j.matt.2021.12.019 ↗
2. The cost of corrosion in China10.1038/s41529-017-0005-2 ↗
3. Improved corrosion resistance of carbon steel in soft water with dendritic-polymer corrosion inhibitors10.1016/j.cej.2022.139043 ↗
4. Probabilistic analysis of resistance degradation of reinforced concrete bridge beams under corrosion10.1016/S0141-0296(97)00190-9 ↗
5. The study of intergranular corrosion in aircraft aluminium alloys using X-ray tomography, Corro
6. The effect of ZnAl-LDHs-CO3 on the corrosion behaviour of Zn-5Al alloys in 3.5wt% NaCl solution10.1016/j.corsci.2020.109165 ↗
7. Fabrication of environmentally friendly Losartan potassium film for corrosion inhibition of mild steel in HCl medium10.1016/j.cej.2020.126863 ↗
8. Self-assembling anchored film basing on two tetrazole derivatives for application to protect copper in sulfuric acid environment10.1016/j.jmst.2020.04.005 ↗
9. One dimensional wormhole corrosion in metals10.1038/s41467-023-36588-9 ↗
10. Exploring the influence of flue gas impurities on the electrochemical corrosion mechanism of X80 steel in a supercritical CO2-saturated aqueous environment10.1016/j.corsci.2022.110899 ↗
11. Corrosion susceptibility of Cr-Mo steels and ferritic stainless steels in biomass-derived pyrolysis oil constituents10.1021/acs.energyfuels.9b04406 ↗
12. Biodegradation of IMX-101 explosive formulation constituents: 2,4-dinitroanisole (DNAN), 3-nitro-1,2,4-triazol-5-one (NTO), and nitroguanidine10.1016/j.jhazmat.2014.08.019 ↗
13. Dissociative adsorption of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) on aluminum-terminated (0001) surface of α-alumina As predicted from plane-wave density functional theory10.1021/jp408661h ↗
14. Thermal decomposition mechanisms and stability of NTO crystal involving molecular vacancy and surface effects: DFTB-MD and DFT studies10.1007/s10853-023-08218-8 ↗
15. Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water10.1007/s11224-021-01795-x ↗
16. Construction of a physically cross-linked carrageenan/chitosan/calcium ion double-network hydrogel for 3-nitro-1, 2, 4-triazole-5-one removal10.1016/j.jhazmat.2021.127510 ↗
17. Abiotic reduction of 3-nitro-1,2,4-triazol-5-one (NTO) and other munitions constituents by wood-derived biochar through its rechargeable electron storage capacity
18. Quinone moieties link the microbial respiration of natural organic matter to the chemical reduction of diverse nitroaromatic compounds10.1021/acs.est.2c01329 ↗
19. Characteristics and products of the reductive degradation of 3-nitro-1,2,4-triazol-5-one (NTO) and 2,4-dinitroanisole (DNAN) in a Fe-Cu bimetal system10.1007/s11356-016-8053-7 ↗
20. Bacteria make a living breathing the nitroheterocyclic insensitive munitions compound 3-nitro-1,2,4-triazol-5-one (NTO)10.1021/acs.est.0c07161 ↗
21. Reduction of 3-nitro-1,2,4-triazol-5-one (NTO) by the hematite-aqueous Fe(II) redox couple10.1021/acs.est.0c03872 ↗
22. Unveiling the corrosion mechanism of 3-nitro-1,2,4-triazol-5-one (NTO) toward mild steel from ab initio molecular dynamics: how the “nitro-to-amino” reaction matters10.1039/D3TA02658B ↗
23. Enhanced decomposition of laminated ammonium perchlorate composite10.1038/s41598-021-01994-w ↗
24. Computational study of structural and energetic properties of ammonium perchlorate at interfaces10.1021/acs.jpcc.1c01551 ↗
25. Effects of select metal oxides on the onset, rate and extent of low temperature ammonium perchlorate decomposition10.1080/07370652.2021.1895914 ↗
26. Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate10.1039/D2CE01554D ↗
27. Theoretical calculation on the interaction mechanism between 2,6‐diamino‐3,5‐dinitropyrazine‐1‐oxide and ammonium perchlorate10.1080/07370652.2021.1948150 ↗
28. Stabilisation effects of surfactants on aging of Mg powder with ammonium perchlorate in water
29. L.M. Calle, NASA/Technical Publication—2019–220238, (2019).
30. K. Dontsova, Dissolution of NTO, DNAN, and Insensitive Munitions Formulations and Their Fates in Soils, (2014).10.21236/ADA609594 ↗
31. Solubility and refractive index of ammonium perchlorate in water10.1021/je60031a011 ↗
32. One step closer to an ideal insensitive energetic molecule: 3,5-diamino-6-hydroxy-2-oxide-4-nitropyrimidone and its derivatives10.1021/jacs.1c05292 ↗
33. New role for an N,N′-alkylidene bridge: taming the hygroscopicity of acidic energetic materials with enhanced stability10.1021/acs.cgd.1c01487 ↗
34. The sky is falling: chemical characterization and corrosion evaluation of deposition produced during the static testing of solid rocket motors10.1016/j.scitotenv.2013.01.013 ↗
35. Developing a robust thiadiazole derivative corrosion inhibitor for dynamic supercritical CO2 aqueous environment: electrochemical tests and DFT calculations10.1016/j.corsci.2022.110695 ↗
36. Molecular simulation studies on the growth process and properties of ammonium dinitramide crystal10.1021/acs.jpcc.9b00120 ↗
37. Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment10.1002/aic.690470521 ↗
38. Morphology control of 3-nitro-1,2,4-triazole-5-one (NTO) by molecular dynamics simulation10.1039/C8CE00756J ↗
39. Morphology of ammonium perchlorate in the presence of ethylene glycol as an additive: a first principle study10.1039/C9CE01262A ↗
40. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
41. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
42. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
43. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
44. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
45. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
46. Canonical dynamics: Equilibrium phase-space distributions10.1103/PhysRevA.31.1695 ↗
47. A unified formulation of the constant temperature molecular dynamics methods10.1063/1.447334 ↗
48. Ab initio theory and modeling of water10.1073/pnas.1712499114 ↗
49. An in-situ Raman study on the oxidation of mackinawite as a corrosion product layer formed on mild steel in marginally sour environments10.1016/j.corsci.2021.109516 ↗
50. Resonance raman excitation profiles of Fe(II)-terpyridine complexes: electronic effects of ligand modifications10.1021/acs.jpcb.1c08366 ↗
51. Detection of 3-nitro-1,2,4-triazol-3-one (NTO) by surface-enhanced Raman spectroscopy10.1016/j.vibspec.2012.08.008 ↗
52. A double-layered self-healing coating system based on the synergistic strategy of cysteine and iron polyacrylate for corrosion protection10.1016/j.cej.2022.138995 ↗
53. Phase diagram of ammonium perchlorate: Raman spectroscopic constrains at high pressures and temperatures10.1063/1.4953909 ↗
54. Analysis of XPS spectra of Fe2+ and Fe3+ ions in oxide materials10.1016/j.apsusc.2007.09.063 ↗
55. Electrochemical and surface analyses of X70 steel corrosion in simulated acid pickling medium: effect of poly (N-vinyl imidazole) grafted carboxymethyl chitosan additive10.1016/j.electacta.2018.05.060 ↗
56. Intermolecular interaction of a neutral polymeric bonding agent containing N-Vinylpyrrolidone units with ammonium perchlorate and Keto-RDX10.1007/s10118-013-1327-3 ↗
57. Effect of ammonium salt on corrosion of pipelines and components in a crude oil distillation column: Electrochemical and AIMD studies10.1016/j.corsci.2022.110362 ↗
58. Study of furfural derivatives as a possible green corrosion inhibitor for mild steel in CO2-saturated formation water10.1016/j.corsci.2022.110907 ↗
59. New insights on the different corrosion mechanisms of Mg alloys with solute-enriched stacking faults or long period stacking ordered phase10.1016/j.corsci.2022.110163 ↗
60. Evaluation of Ginkgo leaf extract as an eco-friendly corrosion inhibitor of X70 steel in HCl solution10.1016/j.corsci.2018.01.008 ↗
61. Unveiling the influential mechanism of O2 on the corrosion of N80 carbon steel under dynamic supercritical CO2 conditions10.1016/j.corsci.2022.110436 ↗
62. Vibrational assignment of energetic material 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) with labeled isomers10.1021/jp049118i ↗