Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4'-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations.
Identifieur interne : 000098 ( Main/Exploration ); précédent : 000097; suivant : 000099Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4'-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations.
Auteurs : Chongmin Zhang [République populaire de Chine] ; Xiaolong Fu [République populaire de Chine] ; Jizhen Li [République populaire de Chine] ; Xuezhong Fan [République populaire de Chine] ; Guofang Zhang [République populaire de Chine]Source :
- The journal of physical chemistry. A [ 1520-5215 ] ; 2019.
Abstract
Graphene oxide (GO) has obvious desensitizing effect on the thermal decomposition of energetic materials such as HMX, CL-20, etc. 4,4'-Azo-1,2,4-triazole (ATRZ) is known as a new type of energetic material with high N content; the underlying thermal decomposition mechanism of graphene oxide-ATRZ (GO-ATRZ) complex with low sensitivity has not been studied. The present work studies the thermal decomposition mechanisms of GO, ATRZ,and the GO-ATRZ complex (the number of carboxyl groups on GO:ATRZ = 2:1) by the ReaxFF molecular reactive dynamic simulations and kinetics calculations. As a result, it has been found that the main decomposition pathway of GO is the exfoliation of hydroxyl and carboxyl groups on the graphene sheet, whereas ATRZ breaks its five-membered ring as the main decomposition path, and the ring further decomposes into small molecules, such as CHN, N2, HN2, H2N2, etc. The major effect of GO on ATRZ is probably derived from the stable graphene sheet, which has a space effect on ATRZ, and the strong oxidizing hydroxyl groups produced during GO decomposition, which results in the formation of CON and CHON. By calculating the activation energy of N2 generation in the reactions, it can be concluded that the addition of GO can increase the decomposition activation energy of ATRZ (41.1 kJ·mol-1) in comparison with that of its pure substance (25.0 kJ·mol-1). Therefore, GO can be combined with ATRZ as a desensitizer where GO can improve the molecular stability of ATRZ.
DOI: 10.1021/acs.jpca.8b10087
PubMed: 30688461
Affiliations:
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Xi'an 710062 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 </wicri:regionArea><wicri:noRegion>Xi'an 710062 </wicri:noRegion></affiliation></author><author><name sortKey="Li, Jizhen" sort="Li, Jizhen" uniqKey="Li J" first="Jizhen" last="Li">Jizhen Li</name><affiliation wicri:level="1"><nlm:affiliation>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 </wicri:regionArea><wicri:noRegion>710065 </wicri:noRegion></affiliation></author><author><name sortKey="Fan, Xuezhong" sort="Fan, Xuezhong" uniqKey="Fan X" first="Xuezhong" last="Fan">Xuezhong Fan</name><affiliation wicri:level="1"><nlm:affiliation>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 </wicri:regionArea><wicri:noRegion>710065 </wicri:noRegion></affiliation></author><author><name sortKey="Zhang, Guofang" sort="Zhang, Guofang" uniqKey="Zhang G" first="Guofang" last="Zhang">Guofang Zhang</name><affiliation wicri:level="1"><nlm:affiliation>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 </wicri:regionArea><wicri:noRegion>Xi'an 710062 </wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno 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xml:lang="en">Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4'-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations.</title><author><name sortKey="Zhang, Chongmin" sort="Zhang, Chongmin" uniqKey="Zhang C" first="Chongmin" last="Zhang">Chongmin Zhang</name><affiliation wicri:level="1"><nlm:affiliation>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 </wicri:regionArea><wicri:noRegion>710065 </wicri:noRegion></affiliation></author><author><name sortKey="Fu, Xiaolong" sort="Fu, Xiaolong" uniqKey="Fu X" first="Xiaolong" last="Fu">Xiaolong Fu</name><affiliation wicri:level="1"><nlm:affiliation>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 </wicri:regionArea><wicri:noRegion>Xi'an 710062 </wicri:noRegion></affiliation></author><author><name sortKey="Li, Jizhen" sort="Li, Jizhen" uniqKey="Li J" first="Jizhen" last="Li">Jizhen Li</name><affiliation wicri:level="1"><nlm:affiliation>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 </wicri:regionArea><wicri:noRegion>710065 </wicri:noRegion></affiliation></author><author><name sortKey="Fan, Xuezhong" sort="Fan, Xuezhong" uniqKey="Fan X" first="Xuezhong" last="Fan">Xuezhong Fan</name><affiliation wicri:level="1"><nlm:affiliation>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Xi'an Modern Chemistry Research Institute , Xi'an , 710065 </wicri:regionArea><wicri:noRegion>710065 </wicri:noRegion></affiliation></author><author><name sortKey="Zhang, Guofang" sort="Zhang, Guofang" uniqKey="Zhang G" first="Guofang" last="Zhang">Guofang Zhang</name><affiliation wicri:level="1"><nlm:affiliation>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 , China.</nlm:affiliation><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Key Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering , Shaanxi Normal University , Xi'an 710062 </wicri:regionArea><wicri:noRegion>Xi'an 710062 </wicri:noRegion></affiliation></author></analytic><series><title level="j">The journal of physical chemistry. A</title><idno type="eISSN">1520-5215</idno><imprint><date when="2019" type="published">2019</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Graphene oxide (GO) has obvious desensitizing effect on the thermal decomposition of energetic materials such as HMX, CL-20, etc. 4,4'-Azo-1,2,4-triazole (ATRZ) is known as a new type of energetic material with high N content; the underlying thermal decomposition mechanism of graphene oxide-ATRZ (GO-ATRZ) complex with low sensitivity has not been studied. The present work studies the thermal decomposition mechanisms of GO, ATRZ,and the GO-ATRZ complex (the number of carboxyl groups on GO:ATRZ = 2:1) by the ReaxFF molecular reactive dynamic simulations and kinetics calculations. As a result, it has been found that the main decomposition pathway of GO is the exfoliation of hydroxyl and carboxyl groups on the graphene sheet, whereas ATRZ breaks its five-membered ring as the main decomposition path, and the ring further decomposes into small molecules, such as CHN, N<sub>2</sub>, HN<sub>2</sub>, H<sub>2</sub>N<sub>2</sub>, etc. The major effect of GO on ATRZ is probably derived from the stable graphene sheet, which has a space effect on ATRZ, and the strong oxidizing hydroxyl groups produced during GO decomposition, which results in the formation of CON and CHON. By calculating the activation energy of N<sub>2</sub> generation in the reactions, it can be concluded that the addition of GO can increase the decomposition activation energy of ATRZ (41.1 kJ·mol<sup>-1</sup>) in comparison with that of its pure substance (25.0 kJ·mol<sup>-1</sup>). Therefore, GO can be combined with ATRZ as a desensitizer where GO can improve the molecular stability of ATRZ.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li></country></list><tree><country name="République populaire de Chine"><noRegion><name sortKey="Zhang, Chongmin" sort="Zhang, Chongmin" uniqKey="Zhang C" first="Chongmin" last="Zhang">Chongmin Zhang</name></noRegion><name sortKey="Fan, Xuezhong" sort="Fan, Xuezhong" uniqKey="Fan X" first="Xuezhong" last="Fan">Xuezhong Fan</name><name sortKey="Fu, Xiaolong" sort="Fu, Xiaolong" uniqKey="Fu X" first="Xiaolong" last="Fu">Xiaolong Fu</name><name sortKey="Li, Jizhen" sort="Li, Jizhen" uniqKey="Li J" first="Jizhen" last="Li">Jizhen Li</name><name sortKey="Zhang, Guofang" sort="Zhang, Guofang" uniqKey="Zhang G" first="Guofang" last="Zhang">Guofang Zhang</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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