Molecular dynamics simulation of amine formation in
plasma-enhanced chemical vapor deposition with hydrocarbon and
amino radicals

J 2023

Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals

HARUMNINGTYAS, Anjar Anggraini, Tomoko ITO, Michiro ISOBE, Lenka ZAJÍČKOVÁ, Satoshi HAMAGUCHI et. al.

Základní údaje

Originální název

Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals

Autoři

HARUMNINGTYAS, Anjar Anggraini (garant), Tomoko ITO, Michiro ISOBE, Lenka ZAJÍČKOVÁ (203 Česká republika, domácí) a Satoshi HAMAGUCHI

Vydání

Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films, AVS Science and Technology Society, 2023, 0734-2101

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10305 Fluids and plasma physics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.400

Kód RIV

RIV/00216224:14310/23:00133075

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1116/6.0002978

UT WoS

001081982500003

Klíčová slova anglicky

amine; primary amine; plasma polymerization; PECVD; MD simulation

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 18. 1. 2024 10:11, Mgr. Marie Novosadová Šípková, DiS.

Anotace

V originále

Molecular dynamics simulations were performed to examine the amine formation in carbon-based polymer films deposited by plasma enhanced chemical vapor deposition (PECVD) with methane (CH4) and nitrogen (N-2) gases. In the simulations, the interactions between the deposited film surface and incident precursors were examined, where nitrogen species were assumed to be supplied only as amino radicals (NH2) such that the amount of primary amine (-NH2) could be maximized in the deposited film. Carbon was supplied as CH2 or CH3 radicals as well as CH2+ or CH3+ ions with an ion kinetic energy up to 100 eV, as typical in such PECVD experiments. It has been found that, even under such "ideal" conditions for the maximum primary-amine content, hydrogen (H) atoms of incident NH2 radicals tend to be transferred to surrounding C atoms in the polymerization process, leaving a relatively small amount of primary amine (the concentration ratio of primary amino groups NH2 to nitrogen atoms N similar to 10%) in the deposited polymer films. The simulation results indicate that an increase of NH2 radicals in the gas phase of PECVD hardly increases the primary-amine content in the deposited films and, therefore, the primary-amine content may not depend strongly on the plasma conditions as long as a sufficient amount of nitrogen and hydrogen is supplied during the plasma polymerization process. The primary-amine content predicted by the simulations was found to be consistent with earlier experimental observations.

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

90110, velká výzkumná infrastruktura

Název: CzechNanoLab

Citovat

HARUMNINGTYAS, Anjar Anggraini, Tomoko ITO, Michiro ISOBE, Lenka ZAJÍČKOVÁ a Satoshi HAMAGUCHI. Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals. Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films. AVS Science and Technology Society, 2023, roč. 41, č. 6, s. 1-13. ISSN 0734-2101. Dostupné z: https://dx.doi.org/10.1116/6.0002978.

@article{2362417,
   author = {Harumningtyas, Anjar Anggraini and Ito, Tomoko and Isobe, Michiro and Zajíčková, Lenka and Hamaguchi, Satoshi},
   article_number = {6},
   doi = {http://dx.doi.org/10.1116/6.0002978},
   keywords = {amine; primary amine; plasma polymerization; PECVD; MD simulation},
   language = {eng},
   issn = {0734-2101},
   journal = {Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films},
   title = {Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals},
   url = {https://doi.org/10.1116/6.0002978},
   volume = {41},
   year = {2023}
}

TY  - JOUR
ID  - 2362417
AU  - Harumningtyas, Anjar Anggraini - Ito, Tomoko - Isobe, Michiro - Zajíčková, Lenka - Hamaguchi, Satoshi
PY  - 2023
TI  - Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals
JF  - Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
VL  - 41
IS  - 6
SP  - 1-13
EP  - 1-13
PB  - AVS Science and Technology Society
SN  - 07342101
KW  - amine
KW  - primary amine
KW  - plasma polymerization
KW  - PECVD
KW  - MD simulation
UR  - https://doi.org/10.1116/6.0002978
N2  - Molecular dynamics simulations were performed to examine the amine formation in carbon-based polymer films deposited by plasma enhanced chemical vapor deposition (PECVD) with methane (CH4) and nitrogen (N-2) gases. In the simulations, the interactions between the deposited film surface and incident precursors were examined, where nitrogen species were assumed to be supplied only as amino radicals (NH2) such that the amount of primary amine (-NH2) could be maximized in the deposited film. Carbon was supplied as CH2 or CH3 radicals as well as CH2+ or CH3+ ions with an ion kinetic energy up to 100 eV, as typical in such PECVD experiments. It has been found that, even under such "ideal" conditions for the maximum primary-amine content, hydrogen (H) atoms of incident NH2 radicals tend to be transferred to surrounding C atoms in the polymerization process, leaving a relatively small amount of primary amine (the concentration ratio of primary amino groups NH2 to nitrogen atoms N similar to 10%) in the deposited polymer films. The simulation results indicate that an increase of NH2 radicals in the gas phase of PECVD hardly increases the primary-amine content in the deposited films and, therefore, the primary-amine content may not depend strongly on the plasma conditions as long as a sufficient amount of nitrogen and hydrogen is supplied during the plasma polymerization process. The primary-amine content predicted by the simulations was found to be consistent with earlier experimental observations.
ER  -

HARUMNINGTYAS, Anjar Anggraini, Tomoko ITO, Michiro ISOBE, Lenka ZAJÍČKOVÁ a Satoshi HAMAGUCHI. Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals. \textit{Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films}. AVS Science and Technology Society, 2023, roč.~41, č.~6, s.~1-13. ISSN~0734-2101. Dostupné z: https://dx.doi.org/10.1116/6.0002978.

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