Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics

Luzheng Zhang; Sergey V. Zybin; Adri C.T.Van Duin; William A. Goddard; Edward M. Kober

Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics

Luzheng Zhang, Sergey V. Zybin, Adri C.T.Van Duin, William A. Goddard, Edward M. Kober

Research output: Contribution to conference › Paper › peer-review

Abstract

The nitramine-based high explosive (HE) TATB is known to produce a large amount of high-molecular weight carbon-dominated clusters, while HE materials like HMX and RDX predominantly generate low-molecular weight products after detonation. To study the high-temperature dynamics of carbon cluster formation on an atomistic scale we have performed high-temperature dynamics simulation on crystalline HMX and TATB systems using the ReaxFF reactive force field. We found that our TATB simulations indeed resulted in the formation of a substantial carbon-dominated high-molecular weight phase, while HMX does almost exclusively generate small-molecule products. We have analyzed the kinetics and chemistry related to carbon cluster formation in TATB as well as the structure of the resulting carbon phase.

Original language	English (US)
Pages	786-794
Number of pages	9
State	Published - Dec 1 2006
Event	13th International Detonation Symposium, IDS 2006 - Norfolk, VA, United States Duration: Jul 23 2006 → Jul 28 2006

Other

Other	13th International Detonation Symposium, IDS 2006
Country/Territory	United States
City	Norfolk, VA
Period	7/23/06 → 7/28/06

All Science Journal Classification (ASJC) codes

General Chemical Engineering
General Chemistry
Energy Engineering and Power Technology
Fuel Technology

Cite this

@conference{04cf2066250a4ca9a4f25bcbebf06ece,

title = "Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics",

abstract = "The nitramine-based high explosive (HE) TATB is known to produce a large amount of high-molecular weight carbon-dominated clusters, while HE materials like HMX and RDX predominantly generate low-molecular weight products after detonation. To study the high-temperature dynamics of carbon cluster formation on an atomistic scale we have performed high-temperature dynamics simulation on crystalline HMX and TATB systems using the ReaxFF reactive force field. We found that our TATB simulations indeed resulted in the formation of a substantial carbon-dominated high-molecular weight phase, while HMX does almost exclusively generate small-molecule products. We have analyzed the kinetics and chemistry related to carbon cluster formation in TATB as well as the structure of the resulting carbon phase.",

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

year = "2006",

month = dec,

day = "1",

language = "English (US)",

pages = "786--794",

note = "13th International Detonation Symposium, IDS 2006 ; Conference date: 23-07-2006 Through 28-07-2006",

}

Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics. / Zhang, Luzheng; Zybin, Sergey V.; Duin, Adri C.T.Van et al.
2006. 786-794 Paper presented at 13th International Detonation Symposium, IDS 2006, Norfolk, VA, United States.

Research output: Contribution to conference › Paper › peer-review

TY - CONF

T1 - Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics

AU - Zhang, Luzheng

AU - Zybin, Sergey V.

AU - Duin, Adri C.T.Van

AU - Goddard, William A.

AU - Kober, Edward M.

PY - 2006/12/1

Y1 - 2006/12/1

N2 - The nitramine-based high explosive (HE) TATB is known to produce a large amount of high-molecular weight carbon-dominated clusters, while HE materials like HMX and RDX predominantly generate low-molecular weight products after detonation. To study the high-temperature dynamics of carbon cluster formation on an atomistic scale we have performed high-temperature dynamics simulation on crystalline HMX and TATB systems using the ReaxFF reactive force field. We found that our TATB simulations indeed resulted in the formation of a substantial carbon-dominated high-molecular weight phase, while HMX does almost exclusively generate small-molecule products. We have analyzed the kinetics and chemistry related to carbon cluster formation in TATB as well as the structure of the resulting carbon phase.

AB - The nitramine-based high explosive (HE) TATB is known to produce a large amount of high-molecular weight carbon-dominated clusters, while HE materials like HMX and RDX predominantly generate low-molecular weight products after detonation. To study the high-temperature dynamics of carbon cluster formation on an atomistic scale we have performed high-temperature dynamics simulation on crystalline HMX and TATB systems using the ReaxFF reactive force field. We found that our TATB simulations indeed resulted in the formation of a substantial carbon-dominated high-molecular weight phase, while HMX does almost exclusively generate small-molecule products. We have analyzed the kinetics and chemistry related to carbon cluster formation in TATB as well as the structure of the resulting carbon phase.

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M3 - Paper

AN - SCOPUS:84883415533

SP - 786

EP - 794

T2 - 13th International Detonation Symposium, IDS 2006

Y2 - 23 July 2006 through 28 July 2006

ER -

Analysis of carbon cluster formation during hightemperature decomposition of hmx and tatb with reaxff reactive molecular dynamics

Abstract

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