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November 13-14, 2017 Paris, France

International Conference on

PLASMA CHEMISTRY AND

PLASMA PROCESSING

Journal of Biotechnology and Phytochemistry

Volume 1, Issue 2

Plasma Chemistry 2017

Molecular dynamics simulations of plasma-

surface and plasma chemistry processes

P Brault

GREMI - University d’Orléans, France

ue 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. A

wide variety of processes can be thus rigorously investigated:

Atomic and molecular collisions in the gas phase, nano

cluster/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 nano catalysts.

Beside the availability of the interaction potentials, careful

modelling of the initial conditions for simulations, hopefully

closed to experiments, is required. Moreover, there now

exist strategies for including process long time dynamics

in molecular dynamics simulations. 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 and plasma irradiation of materials.

J Biot Phyt 2017