Details
| Original language | English |
|---|---|
| Pages (from-to) | 8041-8046 |
| Number of pages | 6 |
| Journal | Chemistry - A European Journal |
| Volume | 16 |
| Issue number | 27 |
| Early online date | 12 Jul 2010 |
| Publication status | Published - 19 Jul 2010 |
Abstract
Depending on the metal cation, metal fulminates exhibit a characteristic sensitivity with respect to heat and mechanical stress. In the present paper we study the high-temperature reactions of bulk sodium fulminate using Car-ParrinelIo molecular dynamics simulations. We find that the initiating reaction is the formation of the fulminate dimer, while in earlier studies an electron transfer was assumed to be the first reaction step. The initial carbon-carbon bond formation is followed by fast consecutive reactions leading to polymerisation. The resulting species remain charged on the timescale of the simulations.
Keywords
- Energetic materials, Fulminates, Molecular dynamics, Polymerization, Reaction mechanisms
ASJC Scopus subject areas
- Chemical Engineering(all)
- Catalysis
- Chemistry(all)
- Organic Chemistry
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In: Chemistry - A European Journal, Vol. 16, No. 27, 19.07.2010, p. 8041-8046.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Car-parrinello molecular dynamics study of the thermal decomposition of sodium fulminate
AU - Damianos, Konstantina
AU - Frank, Irmgard
PY - 2010/7/19
Y1 - 2010/7/19
N2 - Depending on the metal cation, metal fulminates exhibit a characteristic sensitivity with respect to heat and mechanical stress. In the present paper we study the high-temperature reactions of bulk sodium fulminate using Car-ParrinelIo molecular dynamics simulations. We find that the initiating reaction is the formation of the fulminate dimer, while in earlier studies an electron transfer was assumed to be the first reaction step. The initial carbon-carbon bond formation is followed by fast consecutive reactions leading to polymerisation. The resulting species remain charged on the timescale of the simulations.
AB - Depending on the metal cation, metal fulminates exhibit a characteristic sensitivity with respect to heat and mechanical stress. In the present paper we study the high-temperature reactions of bulk sodium fulminate using Car-ParrinelIo molecular dynamics simulations. We find that the initiating reaction is the formation of the fulminate dimer, while in earlier studies an electron transfer was assumed to be the first reaction step. The initial carbon-carbon bond formation is followed by fast consecutive reactions leading to polymerisation. The resulting species remain charged on the timescale of the simulations.
KW - Energetic materials
KW - Fulminates
KW - Molecular dynamics
KW - Polymerization
KW - Reaction mechanisms
UR - http://www.scopus.com/inward/record.url?scp=77954697511&partnerID=8YFLogxK
U2 - 10.1002/chem.200903076
DO - 10.1002/chem.200903076
M3 - Article
AN - SCOPUS:77954697511
VL - 16
SP - 8041
EP - 8046
JO - Chemistry - A European Journal
JF - Chemistry - A European Journal
SN - 0947-6539
IS - 27
ER -