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

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dc.contributor.authorMichlíček, Miroslavcs
dc.contributor.authorHamaguchi, Satoshics
dc.contributor.authorZajíčková, Lenkacs
dc.coverage.issue10cs
dc.coverage.volume29cs
dc.date.accessioned2021-04-20T06:55:00Z
dc.date.available2021-04-20T06:55:00Z
dc.date.issued2020-10-01cs
dc.description.abstractPlasma 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.en
dc.formattextcs
dc.format.extent1-13cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationPLASMA SOURCES SCIENCE & TECHNOLOGY. 2020, vol. 29, issue 10, p. 1-13.en
dc.identifier.doi10.1088/1361-6595/abb2e8cs
dc.identifier.issn0963-0252cs
dc.identifier.other167673cs
dc.identifier.urihttp://hdl.handle.net/11012/196527
dc.language.isoencs
dc.publisherIOP Publishingcs
dc.relation.ispartofPLASMA SOURCES SCIENCE & TECHNOLOGYcs
dc.relation.urihttps://iopscience.iop.org/article/10.1088/1361-6595/abb2e8cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/0963-0252/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectamine functionalizationen
dc.subjectplasma treatmenten
dc.subjectplasma polymerizationen
dc.subjectmolecular dynamicsen
dc.titleMolecular dynamics simulation of amine groups formation during plasma processing of polystyrene surfacesen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-167673en
sync.item.dbtypeVAVen
sync.item.insts2021.04.20 08:55:00en
sync.item.modts2021.04.20 08:14:22en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Pokročilé nízkodimenzionální nanomateriálycs
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