Detail publikace

Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces

MICHLÍČEK, M. HAMAGUCHI, S. ZAJÍČKOVÁ, L.

Originální název

Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

Plasma treatment and plasma polymerization processes aiming to form amine groups on polystyrene surfaces were studied in-silico with molecular dynamics simulations. The simulations were compared with two experiments, (i) plasma treatment in N-2/H-2 bipolar pulsed discharge and (ii) plasma polymerization in cyclopropylamine/Ar radio frequency (RF) capacitively coupled discharge. To model favorable conditions for the incorporation of primary amine groups, we assumed the plasma treatment as the flux of NH2 radicals and energetic NH3 ions, and the plasma polymerization as the flux of cyclopropylamine molecules and energetic argon ions. It is shown in both the simulation and the experiment that the polystyrene treatment by the bipolar pulsed N-2/H-2 plasmas with an applied voltage of about +/- 1 kV formed a nitrogen-rich layer of a thickness of only a few nm. The simulations also showed that, as the NH3 incident energy increases, the ratio of primary amines to the total number of N atoms on the surface decreases. It is because the energetic ion bombardment brakes up N-H bonds of primary amines, which are mostly brought to the surface by NH2 radical adsorption. Our previous experimental work on the CPA plasma polymerization showed that increased RF power invested in the plasma leads to the deposition of films with lower nitrogen content. The MD simulations showed an increase of the nitrogen content with the Ar energy and a limited impact of the energetic bombardment on the retention of primary amines. Thus, the results highlighted the importance of the gas-phase processes on the nitrogen incorporation and primary amines retention in the plasma polymers. However, the higher energy flux towards the growing film clearly decreases amount of hydrogen and increases the polymer cross-linking.

Klíčová slova

amine functionalization; plasma treatment; plasma polymerization; molecular dynamics

Autoři

MICHLÍČEK, M.; HAMAGUCHI, S.; ZAJÍČKOVÁ, L.

Vydáno

1. 10. 2020

Nakladatel

IOP Publishing

Místo

BRISTOL

ISSN

0963-0252

Periodikum

PLASMA SOURCES SCIENCE & TECHNOLOGY

Ročník

29

Číslo

10

Stát

Spojené království Velké Británie a Severního Irska

Strany od

1

Strany do

13

Strany počet

13

URL

https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8

Plný text v Digitální knihovně

http://hdl.handle.net/11012/196527

BibTex

@article{BUT167673,
  author="Miroslav {Michlíček} and Satoshi {Hamaguchi} and Lenka {Zajíčková}",
  title="Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces",
  journal="PLASMA SOURCES SCIENCE & TECHNOLOGY",
  year="2020",
  volume="29",
  number="10",
  pages="1--13",
  doi="10.1088/1361-6595/abb2e8",
  issn="0963-0252",
  url="https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8"
}