Carbon cluster coagulation and fragmentation kinetics in shocked hydrocarbons
| Autor: | J. N. Glosli, J. A. Viecelli |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
Arrhenius equation
Kinetics General Physics and Astronomy Thermodynamics Dissociation (chemistry) Standard enthalpy of formation Methane Molecular dynamics symbols.namesake chemistry.chemical_compound Fragmentation (mass spectrometry) chemistry symbols Physical chemistry Physical and Theoretical Chemistry Benzene |
| Zdroj: | The Journal of Chemical Physics. 117:11352-11358 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1522395 |
| Popis: | Molecular dynamics simulations of the dissociation of methane, ethylene, and benzene at 50 GPa show that thermally activated carbon–carbon bond breaking produces a stationary n−5/2 distribution of short-lived n-atom carbon chains. Chain fragmentation rates follow an Arrhenius law in temperature, and the fraction of carbon existing as small chains increases with increasing temperature, ultimately approaching 1 at some critical temperature. Mean-field coagulation theory with added fragmentation terms yields the stationary n−5/2 distribution and shows that the rate of carbon coagulation to bulk material slows down with increasing temperature, approaching zero at the critical temperature. |
| Databáze: | OpenAIRE |
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