Publikation:

Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals

Lade...
Vorschaubild

Dateien

Flachmueller_2-a64dd8sm9iq02.pdf
Flachmueller_2-a64dd8sm9iq02.pdfGröße: 3.29 MBDownloads: 249

Datum

2021

Herausgeber:innen

Kontakt

ISSN der Zeitschrift

Electronic ISSN

ISBN

Bibliografische Daten

Verlag

Schriftenreihe

Auflagebezeichnung

ArXiv-ID

Internationale Patentnummer

Angaben zur Forschungsförderung

Projekt

Open Access-Veröffentlichung
Open Access Hybrid
Core Facility der Universität Konstanz

Gesperrt bis

Titel in einer weiteren Sprache

Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published

Erschienen in

Journal of Physics: Condensed Matter. Institute of Physics Publishing (IOP). 2021, 33(26), 264001. ISSN 0953-8984. eISSN 1361-648X. Available under: doi: 10.1088/1361-648X/abf881

Zusammenfassung

Polyethylene (PE) telechelics with carboxylate functional groups at both ends have been shown to assemble into hexagonal nanocrystal platelets with a height defined by their chain length in basic CsOH-solution. In this coarse grained (CG) simulation study we show how properties of the functional groups alter the aggregation and crystallization behavior of those telechelics. Systematic variation of the parameters of the CG model showed that important factors which control nanoparticle stability and structure are the PE chain length and the hydrophilicity and the steric demand of the head groups. To characterize the aggregation process we analyzed the number and size of the obtained aggregates as well as intramolecular order and intermolecular alignment of the polymer chains. By comparison of CG and atomistic simulation data, it could be shown that atomistic simulations representing different chemical systems can be emulated with specific, different CG parameter sets. Thus, the results from the (generic) CG simulation models can be used to explain the effect of different head groups and different counterions on the aggregation of PE telechelics and the order of the obtained nanocrystals.

Zusammenfassung in einer weiteren Sprache

Fachgebiet (DDC)
540 Chemie

Schlagwörter

Konferenz

Rezension
undefined / . - undefined, undefined

Forschungsvorhaben

Organisationseinheiten

Zeitschriftenheft

Zugehörige Datensätze in KOPS

Zitieren

ISO 690FLACHMÜLLER, Alexander, Stefan MECKING, Christine PETER, 2021. Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals. In: Journal of Physics: Condensed Matter. Institute of Physics Publishing (IOP). 2021, 33(26), 264001. ISSN 0953-8984. eISSN 1361-648X. Available under: doi: 10.1088/1361-648X/abf881
BibTex
@article{Flachmuller2021-05-25Coars-53923,
  year={2021},
  doi={10.1088/1361-648X/abf881},
  title={Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals},
  number={26},
  volume={33},
  issn={0953-8984},
  journal={Journal of Physics: Condensed Matter},
  author={Flachmüller, Alexander and Mecking, Stefan and Peter, Christine},
  note={Article Number: 264001}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/53923">
    <dc:contributor>Mecking, Stefan</dc:contributor>
    <dc:contributor>Flachmüller, Alexander</dc:contributor>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/53923/1/Flachmueller_2-a64dd8sm9iq02.pdf"/>
    <dc:creator>Peter, Christine</dc:creator>
    <dc:language>eng</dc:language>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/53923/1/Flachmueller_2-a64dd8sm9iq02.pdf"/>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dcterms:abstract xml:lang="eng">Polyethylene (PE) telechelics with carboxylate functional groups at both ends have been shown to assemble into hexagonal nanocrystal platelets with a height defined by their chain length in basic CsOH-solution. In this coarse grained (CG) simulation study we show how properties of the functional groups alter the aggregation and crystallization behavior of those telechelics. Systematic variation of the parameters of the CG model showed that important factors which control nanoparticle stability and structure are the PE chain length and the hydrophilicity and the steric demand of the head groups. To characterize the aggregation process we analyzed the number and size of the obtained aggregates as well as intramolecular order and intermolecular alignment of the polymer chains. By comparison of CG and atomistic simulation data, it could be shown that atomistic simulations representing different chemical systems can be emulated with specific, different CG parameter sets. Thus, the results from the (generic) CG simulation models can be used to explain the effect of different head groups and different counterions on the aggregation of PE telechelics and the order of the obtained nanocrystals.</dcterms:abstract>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-06-09T09:03:53Z</dc:date>
    <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/>
    <dc:creator>Flachmüller, Alexander</dc:creator>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dcterms:issued>2021-05-25</dcterms:issued>
    <dc:rights>terms-of-use</dc:rights>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-06-09T09:03:53Z</dcterms:available>
    <dcterms:title>Coarse grained simulation of the aggregation and structure control of polyethylene nanocrystals</dcterms:title>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/53923"/>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:contributor>Peter, Christine</dc:contributor>
    <dc:creator>Mecking, Stefan</dc:creator>
  </rdf:Description>
</rdf:RDF>

Interner Vermerk

xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter

Kontakt
URL der Originalveröffentl.

Prüfdatum der URL

Prüfungsdatum der Dissertation

Finanzierungsart

Kommentar zur Publikation

Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Ja
Begutachtet
Ja
Diese Publikation teilen