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

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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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Authors: Padding, J. T., & Briels, W. J.
Affiliations: University of Twente (NL)
ORCID: Padding, J. T.
Briels, W. J.
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: bronze
doi.org
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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Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C120H242

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