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

J 2020

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

MICHLÍČEK, Miroslav, Satoshi HAMAGUCHI a Lenka ZAJÍČKOVÁ

Základní údaje

Originální název

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

Autoři

MICHLÍČEK, Miroslav (203 Česká republika, domácí), Satoshi HAMAGUCHI (112 Bělorusko) a Lenka ZAJÍČKOVÁ (203 Česká republika, domácí)

Vydání

Plasma Sources Science and Technology, Bristol, IOP Publishing, 2020, 0963-0252

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

21001 Nano-materials

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.584

Kód RIV

RIV/00216224:14310/20:00114427

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1088/1361-6595/abb2e8

UT WoS

000583117500001

Klíčová slova anglicky

amine functionalization; plasma treatment; plasma polymerization; molecular dynamics

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 6. 3. 2024 14:51, Mgr. Marie Šípková, DiS.

Anotace

V originále

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.

Návaznosti

GA18-12774S, projekt VaV

Název: Plazmové polymery připravené na nanovlákenných membránách pro inženýrství cévní tkáně

Investor: Grantová agentura ČR, Plazmové polymery připravené na nanovlákenných membránách pro inženýrství cévní tkáně

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

MICHLÍČEK, Miroslav, Satoshi HAMAGUCHI a Lenka ZAJÍČKOVÁ. Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces. Plasma Sources Science and Technology. Bristol: IOP Publishing, 2020, roč. 29, č. 10, s. 1-13. ISSN 0963-0252. Dostupné z: https://dx.doi.org/10.1088/1361-6595/abb2e8.

@article{1689017,
   author = {Michlíček, Miroslav and Hamaguchi, Satoshi and Zajíčková, Lenka},
   article_location = {Bristol},
   article_number = {10},
   doi = {http://dx.doi.org/10.1088/1361-6595/abb2e8},
   keywords = {amine functionalization; plasma treatment; plasma polymerization; molecular dynamics},
   language = {eng},
   issn = {0963-0252},
   journal = {Plasma Sources Science and Technology},
   note = {doc. Zajíčková - dle rozhodnutí ředitelů 5.3.2024},
   title = {Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces},
   url = {https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8},
   volume = {29},
   year = {2020}
}

TY  - JOUR
ID  - 1689017
AU  - Michlíček, Miroslav - Hamaguchi, Satoshi - Zajíčková, Lenka
PY  - 2020
TI  - Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces
JF  - Plasma Sources Science and Technology
VL  - 29
IS  - 10
SP  - 1-13
EP  - 1-13
PB  - IOP Publishing
SN  - 09630252
N1  - doc. Zajíčková - dle rozhodnutí ředitelů 5.3.2024
KW  - amine functionalization
KW  - plasma treatment
KW  - plasma polymerization
KW  - molecular dynamics
UR  - https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8
L2  - https://iopscience.iop.org/article/10.1088/1361-6595/abb2e8
N2  - 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.
ER  -

MICHLÍČEK, Miroslav, Satoshi HAMAGUCHI a Lenka ZAJÍČKOVÁ. Molecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfaces. \textit{Plasma Sources Science and Technology}. Bristol: IOP Publishing, 2020, roč.~29, č.~10, s.~1-13. ISSN~0963-0252. Dostupné z: https://dx.doi.org/10.1088/1361-6595/abb2e8.

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