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Cited by 211Rheology and Fluid Dynamics StudiesMaterial Dynamics and PropertiesAdvanced Physical and Chemical Molecular Interactions

Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C120H242

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Padding, J. T., Briels, W. J.·2001·The Journal of Chemical Physics
DOI 10.1063/1.1385162
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Abstract

An important feature of a melt of long polymers is that the bonds of the chains cannot cross each other. This seemingly simple fact has a great impact on the long time dynamics and rheology of the material. In this paper an algorithm is described that explicitly detects and prevents bond crossings in mesoscopic simulations of polymers. The central idea is to view the bonds as slippery elastic bands which can become entangled. The method is applied to a simulation of a coarse-grained melt of C120H242, in which each chain is represented by six blobs. The long time dynamics and zero-shear rate rheology are investigated and the relative importance of uncrossability and chain stiffness is established. As a result of the uncrossability of the chains, we observe a subdiffusive exponent in the mean square displacement of the chains, a stretching of the exponential decay of the Rouse mode relaxations, an increase of relaxation times associated with large scales, and a slowing down of the relaxation of the dynamic structure factor. These results are in agreement with results from previous microscopic molecular dynamics simulations. Finally, an increased viscosity as compared to the Rouse model is observed, which is attributed to slowly decaying interchain stress components.

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Crossref · 10.1063/1.1385162

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  • The blob model results are in agreement with experimental measurements and all-atomistic/united atom simulation results.

    “The obtained results are found to be in agreement with the experimental measurements and all-atomistic/united atom simulation results.”

    From Challenges in Multiscale Modeling of Polymer Dynamics (2013) · cites this paper as [84]

    Experimental — accuracy not yet measured

  • In modeling PE polymers, Padding and Briels chose χ = 20, which is about 1/3 of the entanglement length of PE.

    “In modeling of polyethylene (PE) polymers, Padding and Briels chose χ to be 20 [84], which is about 1/3 of the entanglement length of PE [242].”

    From Challenges in Multiscale Modeling of Polymer Dynamics (2013) · cites this paper as [84]

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1 of the 35 references couldn’t be matched to a known paper.

Research works printed but not linked: 1

  1. D. S. Pearson, G. Ver Strate, E. von Meerwall, and F. C. Schilling, Mac- romolecules 20, 1133 ͑1987͒.

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Authors
Padding, J. T., & Briels, W. J.
Affiliations
University of Twente (NL)
ORCID
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2001-08-08
Volume
115
Issue
6
Pages
2846-2859
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1385162
OpenAlex
W2158409636
Cited by
211
References
35
Citations by year
2026: 2 · 2025: 5 · 2024: 7 · 2023: 7 · 2022: 9 · 2021: 13 · 2020: 11 · 2019: 11 · 2018: 12 · 2017: 9 · 2016: 10 · 2015: 5 · 2014: 8 · 2013: 12 · 2012: 8
FWCI
9.71
Type
journal article
Language
en
Open access
Locations
  • The Journal of Chemical Physics (publishedVersion)
  • University of Twente Research Information (publishedVersion)
  • TU/e Research Portal (submittedVersion, other-oa)
  • TU/e Research Portal (submittedVersion)
  • University of Twente Research Information (submittedVersion)
Topics
  • Physical Sciences › Chemical Engineering › Fluid Flow and Transfer Processes › Rheology and Fluid Dynamics Studies
  • Physical Sciences › Materials Science › Materials Chemistry › Material Dynamics and Properties
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords
polymer melts, long-chain polymers, Rouse model, subdiffusion, chain stiffness, dynamic structure factor, viscosity, entanglement

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