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:25fc1140-07bf-424a-a32c-87dbba9c426a
dcterms:title "Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface" ;
dcterms:identifier "https://catalogue.ceh.ac.uk/id/25fc1140-07bf-424a-a32c-87dbba9c426a","https://doi.org/10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a" ;
dcterms:bibliographicCitation "Wadkin-Snaith, D., Mulheran, P., Johnston, K. (2024). Simulation details, force field parameters, and topology information for use in LAMMPS software for molecular dynamics simulations of polymer crystallisation at a surface. NERC EDS Environmental Information Data Centre. https://doi.org/10.5285/25fc1140-07bf-424a-a32c-87dbba9c426a" ;
dcterms:description "This dataset provides input files for LAMMPS open access molecular dynamics software ( https://www.lammps.org/ ) and contains simulation details, force field parameters, and topology information for polymer crystallisation at a surface that will enable a researcher to replicate the molecular dynamics simulations." ;
dcterms:provenance [
a dcterms:ProvenanceStatement ;
rdfs:label "Input files were created by researchers. The model parameters were based on the well-known Kremer-Grest model and were modified to include an angle potential and some attractive non-bonded parameters as outlined in the publication: https://doi.org/10.1016/j.polymer.2023.126113"
] ;
dcat:contactPoint
:25fc1140-07bf-424a-a32c-87dbba9c426a_c0 ;
dcterms:publisher
<https://ror.org/04xw4m193> ;
dcterms:subject
<http://onto.nerc.ac.uk/CEHMD/topic/13>,
"Polymers",
"Surfaces",
"Molecular dynamics simulations" ;
prov:wasGeneratedBy
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:25fc1140-07bf-424a-a32c-87dbba9c426a_c0 a foaf:Person ;
foaf:name "Johnston, K." ;
foaf:familyName "Johnston" ;
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foaf:name "Wadkin-Snaith, D." ;
foaf:familyName "Wadkin-Snaith" ;
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foaf:member [foaf:name "University of Strathclyde"] ;
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<https://orcid.org/0000-0002-9469-8010> a foaf:Person ;
foaf:name "Mulheran, P." ;
foaf:familyName "Mulheran" ;
foaf:givenName "P." ;
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foaf:member [foaf:name "University of Strathclyde"] ;
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foaf:name "Johnston, K." ;
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