Chemical Dynamics Simulation of Low Energy N2 Collisions with Graphite
| Autor: | Hum Nath Bhandari, William L. Hase, Subha Pratihar, Moumita Majumder |
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| Rok vydání: | 2017 |
| Předmět: |
Physics
Surface (mathematics) 010304 chemical physics Scattering 010402 general chemistry 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Rotational energy Azimuth General Energy Desorption 0103 physical sciences Graphite Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Polar coordinate system Normal |
| Zdroj: | The Journal of Physical Chemistry C. 122:612-623 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | A chemical dynamics simulation was performed to study low energy collisions between N2 and a graphite surface. The simulations were performed as a function of collision energy (6.34 and 14.41 kcal/mol), incident polar angle (20–70°) and random azimuthal angle. The following properties were determined and analyzed for the N2 + graphite collisions: (1) translational and rotational energy distributions of the scattered N2; (2) distribution of the final polar angle for the scattered N2; (3) number of bounces of N2 on the surface before scattering. Direct scattering with only a single bounce is dominant for all incident angles. Scattering with multiple collisions with the surface becomes important for incident angles far from the surface normal. For trajectories that desorb, the parallel component of the N2 incident energy is conserved due to the extremely short residence times of N2 on the surface. For scattering with an incident energy of 6.34 kcal/mol, incident polar angle of 40°, and final polar angle of 5... |
| Databáze: | OpenAIRE |
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