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Molecular Dynamics Simulations of Nitric Oxide Scattering Off Graphene

  • We performed classical molecular dynamics simulations to model the scattering process of nitric oxide, NO, off graphene supported on gold. This is motivated by our desire to probe the energy transfer in collisions with graphene. Since many of these collision systems comprising of graphene and small molecules have been shown to scatter non-reactively, classical molecular dynamics appear to describe such systems sufficiently. We directed thousands of trajectories of NO molecules onto graphene along the surface normal, while varying impact position, but also speed, orientation, and rotational excitation of the nitric oxide, and compare the results with experimental data. While experiment and theory do not match quantitatively, we observe agreement that the relative amount of kineti cenergy lost during the collision increases with increasing initial kinetic energy of the NO. Furthermore, while at higher collision energies, all NO molecules lose some energy, and the vast majority of NO is scattered back, in contrast at low impact energies, the fraction of those nitric oxide molecules that are trapped at the surface increases, and some NO molecules even gain some kinetic energy during the collision process. The collision energy seems to preferentially go into the collective motion of the carbon atoms in the graphene sheet.

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Author:Thomas GreenwoodORCiD, Sven P. K. KoehlerORCiD
DOI original:https://doi.org/10.1002/cphc.202200216
Parent Title (English):ChemPhysChem
Document Type:Article
Year of Completion:2022
Publishing Institution:Hochschule Hannover
Release Date:2022/12/14
Tag:graphene; molecular dynamics; nitric oxide; scattering; surface scattering
GND Keyword:Graphen; Molekulardynamik; Stickstoffmonoxid; Streuung
Article Number:e202200216
Page Number:8
Link to catalogue:1839567317
Institutes:Fakult├Ąt II - Maschinenbau und Bioverfahrenstechnik
DDC classes:541 Physikalische Chemie
Licence (German):License LogoCreative Commons - CC BY-NC-ND - Namensnennung - Nicht kommerziell - Keine Bearbeitungen 4.0 International