Molecular Dynamics approach to plasma-­surface and plasma-­reactivity processes

Pascal Brault (1)

1 GREMI - Groupe de recherches sur l'énergétique des milieux ionisés

Due to the atomic/molecular nature of the plasma surface interactions and the reactivity of the plasma core, molecular dynamics simulations are suitable for understanding the associated basic mechanisms. This is mainly due to availability of interaction potentials of high quality, especially many body and /or reactive potentials [1-3]. A great variety of processes can be thus rigorously investigated: - atomic and molecular collisions in the gas phase - nanocluster/soot growth in the gas phase - plasma wall interactions and surface and subsurface (nano)structuration - plasma (nano)cluster and thin-film growth on materials - direct treatment of materials surface: nitridation, carbidization, oxidation, … - plasma grafting, functionalization, … - plasma reactivity on surfaces (including supported nanocatalysts, …) - … Beside the availability of the interaction potentials, careful modelling of the initial conditions for simulations, hopefully closed to experiments, is required [4]. Moreover there now exist strategies for including process long time dynamics in molecular dynamics simulations [5]. Due to the high fluxes encountered in molecular dynamics simulations, caution should be paid to the treatment of energy release during bond formation, unphysical collisions, heating, ... The present lecture will illustrate the different methodological approaches in considering various contexts, in line with experiments, as: - plasma (reactive) sputtering and deposition - plasma – catalysis - plasma chemistry, including involving biological media and radicals - plasma irradiation of materials [1] D. Graves, P. Brault 2009 J. Phys D: Appl. Phys. 42 194011 [2]Special issue on “Three decades of many-body potentials in materials research”, 2012 MRS bulletin 37, 469-521 [3]E. C. Neyts, P. Brault 2017 Plasma Process. Polym. 14 1600145 [4]P. Brault, E. C. Neyts 2015 Catalysis Today 256 3–12 [5]K. M. Bal, E. C. Neyts 2015 J. Chem. Theory Comput. 11 4545−4554

Domaines: Plasmas; Matériaux

Pascal Brault. Molecular Dynamics approach to plasma-­surface and plasma-­reactivity processes . iPlasmaNano-VIII, E. Neyts, Jul 2017, ANTWERP, Belgium. ⟨hal-01565486⟩