Chemical Dynamics Simulation of Ne Atom Scattering off a Squalane Surface

Autor:	William L. Hase, Tianying Yan, Shu Li, Zhen Cao, Oleg A. Mazyar, Yuxing Peng, Lei Liu
Rok vydání:	2008
Předmět:	Scattering Thermal fluctuations chemistry.chemical_element Surfaces Coatings and Films Electronic Optical and Magnetic Materials Azimuth chemistry.chemical_compound Neon General Energy chemistry Squalane Atom Physical and Theoretical Chemistry Polar coordinate system Atomic physics Normal
Zdroj:	The Journal of Physical Chemistry C. 112:20340-20346
ISSN:	1932-7455 1932-7447
DOI:	10.1021/jp804854m
Popis:	A chemical dynamics simulation was performed to study collisions between neon (Ne) atoms and a liquid squalane (2,6,10,15,19,23-hexamethyltetracosane) surface. Ten thousand trajectories were calculated, with an incident energy of 10 kcal/mol, incident polar angle 45° with respect to the surface normal, and random azimuthal angle. The final energy distribution, angular distribution, and impact sites were determined and analyzed. The incident Ne atoms have short residence times on the surface with most atoms successfully scattering within 3−7 ps. Due to thermal fluctuations of the surface, the incident energy is dissipated efficiently, and more than 60% of the initial energy of the Ne atoms is transferred with three or more “kicks” on the surface. For in-plane scattered Ne atoms with a final polar angle of 45°, the energy transfer is 58% ± 8%, which is in good agreement with the experimental value of 60% (J. Chem. Phys. 1993, 99, 7056). A bimodal energy distribution is observed for both in-plane and out-of-...
Databáze:	OpenAIRE
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