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dc.contributor.authorBroadbent, Richard J.
dc.contributor.authorSpencer, James S.
dc.contributor.authorMostofi, Arash A.
dc.contributor.authorSutton, Adrian P.
dc.date.accessioned2022-06-06T13:15:58Z
dc.date.available2022-06-06T13:15:58Z
dc.date.issued2014-08-08
dc.identifier.citationBroadbent, R. J., Spencer, J. S., Mostofi, A. A., & Sutton, A. P. (2014). Accelerated simulations of aromatic polymers: application to polyether ether ketone (PEEK). Molecular Physics, 112(20), 2672–2680. doi:10.1080/00268976.2014.905719
dc.identifier.issn1362-3028
dc.identifier.issn0026-8976
dc.identifier.doi10.1080/00268976.2014.905719
dc.identifier.urihttp://hdl.handle.net/10754/678704
dc.description.abstractFor aromatic polymers, the out-of-plane oscillations of aromatic groups limit the maximum accessible time step in a molecular dynamics simulation. We present a systematic approach to removing such high-frequency oscillations from planar groups along aromatic polymer backbones, while preserving the dynamical properties of the system. We consider, as an example, the industrially important polymer, polyether ether ketone (PEEK), and show that this coarse graining technique maintains excellent agreement with the fully flexible all-atom and all-atom rigid bond models whilst allowing the time step to increase fivefold to 5 fs.
dc.description.sponsorshipR.J. Broadbent gratefully acknowledges the support of the Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College funded by EPSRC [grant number EP/G036888/1]. We acknowledge support from the Thomas Young Centre [grant TYC–101]. This work was carried out on computer facilities provided by King Abdullah University of Science and Technology (KAUST) Supercomputing Laboratory (KSL), the UK HPC Materials Chemistry Consortium funded by EPSRC [grant number EP/F067496], and the Imperial College London HPC service.
dc.publisherInforma UK Limited
dc.relation.urlhttp://www.tandfonline.com/doi/abs/10.1080/00268976.2014.905719
dc.titleAccelerated simulations of aromatic polymers: Application to polyether ether ketone (PEEK)
dc.typeArticle
dc.identifier.journalMolecular Physics
dc.contributor.institutionDepartment of Physics, Imperial College London, London, United Kingdom
dc.contributor.institutionThomas Young Centre for Theory and Simulation of Materials, Imperial College London, London, United Kingdom
dc.contributor.institutionDepartment of Materials, Imperial College London, London, United Kingdom
dc.identifier.volume112
dc.identifier.issue20
dc.identifier.pages2672-2680
dc.identifier.eid2-s2.0-84908018976
kaust.acknowledged.supportUnitSupercomputing Laboratory (KSL)


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