Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102

Abstract Host–guest materials exhibit great potential applications as an insensitive high-energy–density explosive and low characteristic signal solid propellant. To investigate the mechanism of the improvement of the energy of host–guest explosives by guest molecules, ReaxFF-lg reactive molecular d...

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Autores principales:	Yiwen Xiao, Lang Chen, Kun Yang, Deshen Geng, Jianying Lu, Junying Wu
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/043ea3af8ef54e598b9cb7cc75b0f66e
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spelling	oai:doaj.org-article:043ea3af8ef54e598b9cb7cc75b0f66e2021-12-02T16:51:14ZMechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-10210.1038/s41598-021-89939-12045-2322https://doaj.org/article/043ea3af8ef54e598b9cb7cc75b0f66e2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89939-1https://doaj.org/toc/2045-2322Abstract Host–guest materials exhibit great potential applications as an insensitive high-energy–density explosive and low characteristic signal solid propellant. To investigate the mechanism of the improvement of the energy of host–guest explosives by guest molecules, ReaxFF-lg reactive molecular dynamics simulations were performed to calculate the thermal decomposition reactions of the host–guest explosives systems ICM-102/HNO3, ICM-102/H2O2, and pure ICM-102 under different constant high temperatures and different heating rates. Incorporation of guest molecules significantly increased the energy level of the host–guest system. However, the initial reaction path of the ICM-102 molecule was not changed by the guest molecules. The guest molecules did not initially participate in the host molecule reaction. After a period of time, the H2O2 and HNO3 guest molecules promoted cleavage of the C–N bond of the ICM-102 ring. Stronger oxidation and higher oxygen content resulted in the guest molecules more obviously accelerating destruction of the ICM-102 ring structure. The guest molecules accelerated the initial endothermic reaction of ICM-102, but they played a more important role in the intermediate exothermic reaction stage: incorporation of guest molecules (HNO3 and H2O2) greatly improved the heat release and exothermic reaction rate. Although the energies of the host–guest systems were clearly improved by incorporation of guest molecules, the guest molecules had little effect on the thermal stabilities of the systems.Yiwen XiaoLang ChenKun YangDeshen GengJianying LuJunying WuNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yiwen Xiao Lang Chen Kun Yang Deshen Geng Jianying Lu Junying Wu Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102
description	Abstract Host–guest materials exhibit great potential applications as an insensitive high-energy–density explosive and low characteristic signal solid propellant. To investigate the mechanism of the improvement of the energy of host–guest explosives by guest molecules, ReaxFF-lg reactive molecular dynamics simulations were performed to calculate the thermal decomposition reactions of the host–guest explosives systems ICM-102/HNO3, ICM-102/H2O2, and pure ICM-102 under different constant high temperatures and different heating rates. Incorporation of guest molecules significantly increased the energy level of the host–guest system. However, the initial reaction path of the ICM-102 molecule was not changed by the guest molecules. The guest molecules did not initially participate in the host molecule reaction. After a period of time, the H2O2 and HNO3 guest molecules promoted cleavage of the C–N bond of the ICM-102 ring. Stronger oxidation and higher oxygen content resulted in the guest molecules more obviously accelerating destruction of the ICM-102 ring structure. The guest molecules accelerated the initial endothermic reaction of ICM-102, but they played a more important role in the intermediate exothermic reaction stage: incorporation of guest molecules (HNO3 and H2O2) greatly improved the heat release and exothermic reaction rate. Although the energies of the host–guest systems were clearly improved by incorporation of guest molecules, the guest molecules had little effect on the thermal stabilities of the systems.
format	article
author	Yiwen Xiao Lang Chen Kun Yang Deshen Geng Jianying Lu Junying Wu
author_facet	Yiwen Xiao Lang Chen Kun Yang Deshen Geng Jianying Lu Junying Wu
author_sort	Yiwen Xiao
title	Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102
title_short	Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102
title_full	Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102
title_fullStr	Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102
title_full_unstemmed	Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102
title_sort	mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: hno3 and h2o2 promoted c–n bond cleavage of the ring of icm-102
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/043ea3af8ef54e598b9cb7cc75b0f66e
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Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-102

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