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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F20%3A00114427" target="_blank" >RIV/00216224:14310/20:00114427 - isvavai.cz</a>

Alternative codes found

RIV/00216305:26620/20:PU138396

Result on the web

<a href="https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6595/abb2e8" target="_blank" >10.1088/1361-6595/abb2e8</a>

Result language

angličtina

Original language name

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

Original language description

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 N2/H2 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 N2/H2 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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

21001 - Nano-materials (production and properties)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Plasma Sources Science and Technology

ISSN

0963-0252

e-ISSN

1361-6595

Volume of the periodical

29

Issue of the periodical within the volume

10

Country of publishing house

GB - UNITED KINGDOM

Number of pages

13

Pages from-to

1-13

UT code for WoS article

000583117500001

EID of the result in the Scopus database

2-s2.0-85095852111