Publication detail

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

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

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

amine functionalization; plasma treatment; plasma polymerization; molecular dynamics

Authors

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

Released

1. 10. 2020

Publisher

IOP Publishing

Location

BRISTOL

ISBN

0963-0252

Periodical

PLASMA SOURCES SCIENCE & TECHNOLOGY

Year of study

29

Number

10

State

United Kingdom of Great Britain and Northern Ireland

Pages from

1

Pages to

13

Pages count

13

URL

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

Full text in the Digital Library

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"
}