The inelastic scattering of N2 molecules from silica surfaces, taken at 100 K, has been investigated by adopting a semiclassical collision model in conjunction with the appropriate treatment of the long-range interaction forces. Such forces promote the formation of the precursor state that controls all basic elementary processes occurring at the gas-surface interphase. The probabilities for the different elementary surface processes triggered by quartz are determined and compared with those recently obtained for another silica polymorph (cristobalite). In addition, the final rotovibrational distributions of N2 molecules undergoing inelastic scattering have been characterized. N2 molecules, impinging on both considered surfaces in low-medium vibrational states, preserve the initial vibrational state, while those inelastically scattered are rotationally excited and translationally colder. The surface temperature effect, investigated by raising the temperature itself from 100 K up to 1000 K, emerges more sharply for the cristobalite polymorph, mainly for the molecules impinging in the ground roto-vibrational state and with low collision energies.
Scattering of N2 Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature
Rutigliano Maria; Pirani Fernando
Journal:
Molecules (Basel, Online) 27 pp. 7445-1 - 7445-19
Year:
2022
ISTP Authors: Maria Rutigliano
Keywords: Molecular Dynamics simulations, Long-range interactions, Potential Energy Surface, Surface Processes, Reaction Mechanism, Roto-Vibrational distributions
Research Activitie: JOURNAL ARTICLES
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