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Title: A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface
Author: Rutigliano, Maria
Gamallo Belmonte, Pablo
Sayós Ortega, Ramón
Orlandini, S.
Cacciatore, M.
Keywords: Dinàmica molecular
Col·lisions (Física)
Molecular dynamics
Collisions (Physics)
Issue Date: 22-Jun-2014
Publisher: Institute of Physics (IOP)
Abstract: The interaction of hydrogen atoms and molecules with a silica surface is relevant for many research and technological areas. Here, the dynamics of hydrogen atoms colliding with an H-preadsorbed -cristobalite (001) surface has been studied using a semiclassical collisional method in conjunction with a recently developed analytical potential energy surface based on Density Functional Theory (DFT) calculations. The atomic recombination probability via an Eley-Rideal (E-R) mechanism as well as the probabilities for other competitive molecular surface processes have been determined in a broad range of collision energies (0.04-3.0) eV eV) for off-normal (v=45°) and normal (v=0°) incidence and for two different surface temperatures (TS = 300 and 1000 K). H2,gas molecules form in roto-vibrational excited levels while the energy transferred to the solid surface is below of 10% for all simulated conditions. Finally, the global atomic recombination coefficient (E-R) and vibrational state resolved recombination coefficients (v) were calculated and compared with the available experimental values. The calculated collisional data are of interest in chemical kinetics studies and fluid dynamics simulations of silica surface processes in H-based low-temperature, low-pressure plasmas.
Note: Versió postprint del document publicat a:
It is part of: Plasma Sources Science & Technology, 2014, vol. 23, num. 4, p. 045016/1-045016/12
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ISSN: 0963-0252
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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