Simulations of highly reactive fluids

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We report density functional molecular dynamics simulations to determine the early chemical events of hot (T = 3000 K) and dense (1.97 g/cm{sup 3}, V/V{sub 0} = 0.68) nitromethane (CH{sub 3}NO{sub 2}). The first step in the decomposition process is an intermolecular proton abstraction mechanism that leads to the formation of CH{sub 3}NO{sub 2}H and the aci ion H{sub 2}CNO{sub 2}{sup -}, in support of evidence from static high-pressure and shock experiments. An intramolecular hydrogen transfer that transforms nitromethane into the aci acid form, CH{sub 2}NO{sub 2}H, accompanies this event. This is the first confirmation of chemical reactivity with bond ... continued below

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6 p. (0.3 MB)

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Fried, L E; Manaa, M R & Reed, E J July 21, 2005.

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We report density functional molecular dynamics simulations to determine the early chemical events of hot (T = 3000 K) and dense (1.97 g/cm{sup 3}, V/V{sub 0} = 0.68) nitromethane (CH{sub 3}NO{sub 2}). The first step in the decomposition process is an intermolecular proton abstraction mechanism that leads to the formation of CH{sub 3}NO{sub 2}H and the aci ion H{sub 2}CNO{sub 2}{sup -}, in support of evidence from static high-pressure and shock experiments. An intramolecular hydrogen transfer that transforms nitromethane into the aci acid form, CH{sub 2}NO{sub 2}H, accompanies this event. This is the first confirmation of chemical reactivity with bond selectivity for an energetic material near the condition of fully reacted specimen. We also report the decomposition mechanism followed up to the formation of H{sub 2}O as the first stable product.

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6 p. (0.3 MB)

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PDF-file: 6 pages; size: 0.3 Mbytes

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  • Presented at: International Conference of Computational Methods in Sciences and Engineering, Loutraki, Greece, Oct 21 - Oct 26, 2005

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  • Report No.: UCRL-PROC-213933
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 881655
  • Archival Resource Key: ark:/67531/metadc875832

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • July 21, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • April 13, 2017, 6:23 p.m.

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Fried, L E; Manaa, M R & Reed, E J. Simulations of highly reactive fluids, article, July 21, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc875832/: accessed October 16, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.