Simulations of highly reactive fluids
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 881655
- Report Number(s):
- UCRL-PROC-213933
TRN: US0602979
- DOE Contract Number:
- W-7405-ENG-48
- Resource Type:
- Conference
- Resource Relation:
- Conference: Presented at: International Conference of Computational Methods in Sciences and Engineering, Loutraki, Greece, Oct 21 - Oct 26, 2005
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; FUNCTIONALS; HYDROGEN TRANSFER; NITROMETHANE; PROTONS
Citation Formats
Fried, L E, Manaa, M R, and Reed, E J. Simulations of highly reactive fluids. United States: N. p., 2005.
Web.
Fried, L E, Manaa, M R, & Reed, E J. Simulations of highly reactive fluids. United States.
Fried, L E, Manaa, M R, and Reed, E J. 2005.
"Simulations of highly reactive fluids". United States. https://www.osti.gov/servlets/purl/881655.
@article{osti_881655,
title = {Simulations of highly reactive fluids},
author = {Fried, L E and Manaa, M R and Reed, E J},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/881655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 21 00:00:00 EDT 2005},
month = {Thu Jul 21 00:00:00 EDT 2005}
}