Tight-binding molecular dynamics of shock waves in methane

Kress, J. D. and Bickham, S. R. and Collins, L. A. and Holian, B. L. and Goedecker, S.. (1999) Tight-binding molecular dynamics of shock waves in methane. Physical Review Letters, 83 (19). pp. 3896-3899.

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Official URL: https://edoc.unibas.ch/73962/

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The behavior of shock-compressed methane at high temperatures and pressures is studied using nonequilibrium molecular dynamics and linear-scaling tight-binding electronic structure theory in simulations containing as many as 1728 molecules. For certain piston velocities, a chemical dissociation wave evolves that lags behind the compressive shock front. At about 1 ps, the dissociation region consists mainly of molecular hydrogen and hydrocarbon polymers. Shock wave experiments, which access much longer time scales, suggest that the hydrocarbons ultimately decompose into elemental carbon.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:15 Apr 2020 14:22
Deposited On:15 Apr 2020 14:22

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