Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP): Insights from experiments and simulations

Ziyang Guo; Liyuan Qin; Haoming Zou; Xiao Ma; Dongliang Wang; Yansong Shi; Xijuan Lv; Yujie Qiang; Wei Guo; Qinghai Shu

doi:10.1016/j.corsci.2024.111903

Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP): Insights from experiments and simulations

Ziyang Guo, Liyuan Qin, Haoming Zou, Xiao Ma, Dongliang Wang, Yansong Shi^*, Xijuan Lv, Yujie Qiang, Wei Guo, Qinghai Shu

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

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.

Original language	English
Article number	111903
Journal	Corrosion Science
Volume	230
DOIs	https://doi.org/10.1016/j.corsci.2024.111903
Publication status	Published - 15 Apr 2024

Keywords

3-nitro-1,2,4-triazole-5-one
AIMD simulations
Ammonium perchlorate
Corrosion mechanism
Electrochemical tests

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10.1016/j.corsci.2024.111903

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title = "Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP): Insights from experiments and simulations",

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.",

keywords = "3-nitro-1,2,4-triazole-5-one, AIMD simulations, Ammonium perchlorate, Corrosion mechanism, Electrochemical tests",

author = "Ziyang Guo and Liyuan Qin and Haoming Zou and Xiao Ma and Dongliang Wang and Yansong Shi and Xijuan Lv and Yujie Qiang and Wei Guo and Qinghai Shu",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier Ltd",

year = "2024",

month = apr,

day = "15",

doi = "10.1016/j.corsci.2024.111903",

language = "English",

volume = "230",

journal = "Corrosion Science",

issn = "0010-938X",

publisher = "Elsevier Ltd.",

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TY - JOUR

T1 - Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP)

T2 - Insights from experiments and simulations

AU - Guo, Ziyang

AU - Qin, Liyuan

AU - Zou, Haoming

AU - Ma, Xiao

AU - Wang, Dongliang

AU - Shi, Yansong

AU - Lv, Xijuan

AU - Qiang, Yujie

AU - Guo, Wei

AU - Shu, Qinghai

PY - 2024/4/15

Y1 - 2024/4/15

N2 - 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.

AB - 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.

KW - 3-nitro-1,2,4-triazole-5-one

KW - AIMD simulations

KW - Ammonium perchlorate

KW - Corrosion mechanism

KW - Electrochemical tests

UR - http://www.scopus.com/inward/record.url?scp=85184879751&partnerID=8YFLogxK

U2 - 10.1016/j.corsci.2024.111903

DO - 10.1016/j.corsci.2024.111903

M3 - Article

AN - SCOPUS:85184879751

SN - 0010-938X

VL - 230

JO - Corrosion Science

JF - Corrosion Science

M1 - 111903

ER -

Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP): Insights from experiments and simulations

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Keywords

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