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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 41: Nanoparticles and Composite Materials II

CPP 41.12: Vortrag

Donnerstag, 25. März 2010, 17:00–17:15, H48

Molecular Dynamics Simulations of Thermal Decomposition of Methane using a Reactive Force Field — •Norbert Lümmen — University of Bergen, Department of Physics and Technology, Allégaten 55, 5007 Bergen, Norway

Incomplete combustion of carbon based materials produces fine carbon rich particles. Controlled manufacturing of very pure carbon nanoparticles (Carbon Black) can be achieved by, for example, thermal decomposition of gaseous precursors like acetylene or methane.

Molecular dynamics simulations of hydrocarbon growth after non-catalyzed thermal decomposition of methane were carried out in order to understand the impact of the thermal decomposition reaction of methane on the formation of large hydrocarbon molecules and their role in formation of carbon nanoparticles [1]. A reactive force field (ReaxFF [2]) was employed to model the interactions of the involved hydrocarbons.

After thermal decomposition of methane the formation of molecular hydrogen, a broad range of hydrocarbons and carbon dimers was observed. The basic reactions are in agreement with existing models of thermal decomposition of methane. An increasing variety of hydrocarbons is observed with increasing temperature. The largest molecules formed within 1 ns of simulation time contain enough carbon atoms to be able to form 5- or 6-membered carbon ring structures.

[1] Lümmen, submitted for publication.

[2] van Duin et al., J. Phys. Chem. A 105, 9396 (2001).