Dynamics and diffusive-conformational coupling in polymer bulk samples and surfaces: A molecular dynamics study
dc.bibliographicCitation.firstPage | 23001 | eng |
dc.bibliographicCitation.journalTitle | New Journal of Physics | eng |
dc.bibliographicCitation.lastPage | 2746 | eng |
dc.bibliographicCitation.volume | 12 | eng |
dc.contributor.author | Vree., C. | |
dc.contributor.author | Mayr, S.G. | |
dc.date.accessioned | 2020-08-12T05:34:51Z | |
dc.date.available | 2020-08-12T05:34:51Z | |
dc.date.issued | 2010 | |
dc.description.abstract | The impact of free surfaces on the mobility and conformational fluctuations of model polymer chains is investigated with the help of classical molecular dynamics simulations over a broad temperature range. Below a critical temperature, T *, similar to the critical temperature of the mode coupling theory, the center-of-mass displacements and temporal fluctuations of the radius of gyration of individual chains-as a fingerprint of structural reconfigurations-reveal a strong enhancement close to surfaces, while this effect diminishes with increasing temperature and observation time. Interpreting conformational fluctuations as a random walk in conformational space, identical activation enthalpies for structural reconfigurations and diffusion are obtained within the error bars in the bulk and at the surfaces, thus indicating a coupling of diffusive and conformational dynamics. © IOP Publishing Ltd. and Deutsche Physikalische Gesellschaft. | eng |
dc.description.version | publishedVersion | eng |
dc.identifier.uri | https://doi.org/10.34657/4118 | |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/5489 | |
dc.language.iso | eng | eng |
dc.publisher | College Park, MD : Institute of Physics Publishing | eng |
dc.relation.doi | https://doi.org/10.1088/1367-2630/12/2/023001 | |
dc.relation.issn | 1367-2630 | |
dc.rights.license | CC BY-NC-SA 3.0 Unported | eng |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-sa/3.0/ | eng |
dc.subject.ddc | 530 | eng |
dc.subject.other | Activation enthalpies | eng |
dc.subject.other | Broad temperature ranges | eng |
dc.subject.other | Center-of-mass | eng |
dc.subject.other | Classical molecular dynamics | eng |
dc.subject.other | Conformational dynamics | eng |
dc.subject.other | Conformational fluctuations | eng |
dc.subject.other | Conformational space | eng |
dc.subject.other | Critical temperatures | eng |
dc.subject.other | Error bars | eng |
dc.subject.other | Free surfaces | eng |
dc.subject.other | Mode coupling theory | eng |
dc.subject.other | Polymer bulk | eng |
dc.subject.other | Polymer chains | eng |
dc.subject.other | Radius of gyration | eng |
dc.subject.other | Random Walk | eng |
dc.subject.other | Strong enhancement | eng |
dc.subject.other | Structural reconfigurations | eng |
dc.subject.other | Temporal fluctuation | eng |
dc.subject.other | Crystallography | eng |
dc.subject.other | Electric power system interconnection | eng |
dc.subject.other | Molecular dynamics | eng |
dc.subject.other | Temperature | eng |
dc.subject.other | Dynamics | eng |
dc.title | Dynamics and diffusive-conformational coupling in polymer bulk samples and surfaces: A molecular dynamics study | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | eng |
wgl.contributor | IOM | eng |
wgl.subject | Physik | eng |
wgl.type | Zeitschriftenartikel | eng |
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