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Validation and Refinement of Unified Analytic Model for Flexible and Semiflexible Polymer Melt Entanglement

[Image: see text] We combine molecular dynamics simulations and topological analyses (TA) to validate and refine a recently proposed unified analytic model [Hoy, R. S.; Kröger, M. Phys. Rev. Lett.2020, 124, 147801] for the reduced entanglement length, tube diameter, and plateau modulus of polymer me...

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Detalles Bibliográficos
Autores principales: Dietz, Joseph D., Kröger, Martin, Hoy, Robert S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097689/
https://www.ncbi.nlm.nih.gov/pubmed/35571224
http://dx.doi.org/10.1021/acs.macromol.1c02597
Descripción
Sumario:[Image: see text] We combine molecular dynamics simulations and topological analyses (TA) to validate and refine a recently proposed unified analytic model [Hoy, R. S.; Kröger, M. Phys. Rev. Lett.2020, 124, 147801] for the reduced entanglement length, tube diameter, and plateau modulus of polymer melts. While the functional forms of the previously published expressions are insensitive to the choice of the TA method and N(e)-estimator, obtaining better statistics and eliminating all known sources of systematic error in the N(e)-estimation alters their numerical coefficients. Our revised expressions quantitatively match bead–spring simulation data over the entire range of chain stiffnesses for which systems remain isotropic, semiquantitatively match all available experimental data for flexible, semiflexible, and stiff polymer melts (including new data for conjugated polymers that lie in a previously unpopulated stiffness regime), and outperform previously developed unified scaling theories.