Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics

Luzheng Zhang; Sergey V. Zybin; Adri C.T. Van Duin; Siddharth Dasgupta; William A. Goddard

doi:10.1063/1.2263391

Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics

Luzheng Zhang, Sergey V. Zybin, Adri C.T. Van Duin, Siddharth Dasgupta, William A. Goddard

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

18 Scopus citations

Abstract

We report the study of thermal decomposition of 1,3,5-trinitrohexahydro-s- triazine (RDX) bonded with polyurethane (Estane) and of the bulk hydrazine by molecular dynamics (MD) simulations equipped with the reactive force field (ReaxFF). For the polymer binder explosive, the simulation results show that the thermal decomposition of RDX is affected by the presence of the polymer binder Estane. Generally, with addition of Estane the decomposition of RDX slows down. Final products including N₂, H₂O, CO, CO₂ and intermediates NO₂, NO and HONO have been identified from the thermal decomposition processes. For the bulk hydrazine, it is found that with the increase of temperature, its decomposition increases and more N₂ and H₂ are generated, but NH₃ molecules are consumed much faster at higher temperatures. This simulation work provides us an approach to quickly test the response of various energetic materials to thermal conditions.

Original language	English (US)
Title of host publication	SHOCK COMPRESSION OF CONDENSED MATTER - 2005
Subtitle of host publication	Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Pages	589-592
Number of pages	4
DOIs	https://doi.org/10.1063/1.2263391
State	Published - 2006
Event	SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Baltimore, MD, United States Duration: Jul 31 2005 → Aug 5 2005

Publication series

Name	AIP Conference Proceedings
Volume	845 I
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Other

Other	SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
Country/Territory	United States
City	Baltimore, MD
Period	7/31/05 → 8/5/05

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1063/1.2263391

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Zhang, L., Zybin, S. V., Van Duin, A. C. T., Dasgupta, S., & Goddard, W. A. (2006). Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics. In SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter (pp. 589-592). (AIP Conference Proceedings; Vol. 845 I). https://doi.org/10.1063/1.2263391

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title = "Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics",

abstract = "We report the study of thermal decomposition of 1,3,5-trinitrohexahydro-s- triazine (RDX) bonded with polyurethane (Estane) and of the bulk hydrazine by molecular dynamics (MD) simulations equipped with the reactive force field (ReaxFF). For the polymer binder explosive, the simulation results show that the thermal decomposition of RDX is affected by the presence of the polymer binder Estane. Generally, with addition of Estane the decomposition of RDX slows down. Final products including N2, H2O, CO, CO2 and intermediates NO2, NO and HONO have been identified from the thermal decomposition processes. For the bulk hydrazine, it is found that with the increase of temperature, its decomposition increases and more N2 and H2 are generated, but NH3 molecules are consumed much faster at higher temperatures. This simulation work provides us an approach to quickly test the response of various energetic materials to thermal conditions.",

author = "Luzheng Zhang and Zybin, {Sergey V.} and {Van Duin}, {Adri C.T.} and Siddharth Dasgupta and Goddard, {William A.}",

year = "2006",

doi = "10.1063/1.2263391",

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series = "AIP Conference Proceedings",

pages = "589--592",

booktitle = "SHOCK COMPRESSION OF CONDENSED MATTER - 2005",

note = "SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter ; Conference date: 31-07-2005 Through 05-08-2005",

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Zhang, L, Zybin, SV, Van Duin, ACT, Dasgupta, S & Goddard, WA 2006, Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics. in SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. AIP Conference Proceedings, vol. 845 I, pp. 589-592, SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Baltimore, MD, United States, 7/31/05. https://doi.org/10.1063/1.2263391

Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics. / Zhang, Luzheng; Zybin, Sergey V.; Van Duin, Adri C.T. et al.
SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. 2006. p. 589-592 (AIP Conference Proceedings; Vol. 845 I).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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T1 - Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics

AU - Zhang, Luzheng

AU - Zybin, Sergey V.

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AU - Dasgupta, Siddharth

AU - Goddard, William A.

PY - 2006

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N2 - We report the study of thermal decomposition of 1,3,5-trinitrohexahydro-s- triazine (RDX) bonded with polyurethane (Estane) and of the bulk hydrazine by molecular dynamics (MD) simulations equipped with the reactive force field (ReaxFF). For the polymer binder explosive, the simulation results show that the thermal decomposition of RDX is affected by the presence of the polymer binder Estane. Generally, with addition of Estane the decomposition of RDX slows down. Final products including N2, H2O, CO, CO2 and intermediates NO2, NO and HONO have been identified from the thermal decomposition processes. For the bulk hydrazine, it is found that with the increase of temperature, its decomposition increases and more N2 and H2 are generated, but NH3 molecules are consumed much faster at higher temperatures. This simulation work provides us an approach to quickly test the response of various energetic materials to thermal conditions.

AB - We report the study of thermal decomposition of 1,3,5-trinitrohexahydro-s- triazine (RDX) bonded with polyurethane (Estane) and of the bulk hydrazine by molecular dynamics (MD) simulations equipped with the reactive force field (ReaxFF). For the polymer binder explosive, the simulation results show that the thermal decomposition of RDX is affected by the presence of the polymer binder Estane. Generally, with addition of Estane the decomposition of RDX slows down. Final products including N2, H2O, CO, CO2 and intermediates NO2, NO and HONO have been identified from the thermal decomposition processes. For the bulk hydrazine, it is found that with the increase of temperature, its decomposition increases and more N2 and H2 are generated, but NH3 molecules are consumed much faster at higher temperatures. This simulation work provides us an approach to quickly test the response of various energetic materials to thermal conditions.

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Zhang L, Zybin SV, Van Duin ACT, Dasgupta S, Goddard WA. Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics. In SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter. 2006. p. 589-592. (AIP Conference Proceedings). doi: 10.1063/1.2263391

Thermal decomposition of energetic materials by reaxFF reactive molecular dynamics

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