The DOI matches its Crossref record; 34 of the 35 references it cites were found in a registry or an index.
Uncrossability constraints in mesoscopic polymer melt simulations: Non-Rouse behavior of C120H242
Open accessAbstract
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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“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]
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“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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Cites
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Fetters, L. J., Lohse, D. J., & Graessley, W. W. (1999) · Journal of Polymer Science Part B Polymer Physics · doi:10.1002/(sici)1099-0488(19990515)37:10 · Cited by 347
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What is the entanglement length in a polymer melt?
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Perspective: Dissipative particle dynamics
Español, P., & Warren, P. B. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4979514 · Cited by 598
Padding, J. T., & Louis, A. A. (2006) · Physical Review E · doi:10.1103/physreve.74.031402 · Cited by 460
Self-citationTime and length scales of polymer melts studied by coarse-grained molecular dynamics simulations
Padding, J. T., & Briels, W. J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1481859 · Cited by 317
Self-citationA Review of Multiscale Computational Methods in Polymeric Materials
Gooneie, A., Schuschnigg, S., & Holzer, C. (2017) · Polymers · doi:10.3390/polym9010016 · Cited by 236
Challenges in Multiscale Modeling of Polymer Dynamics
Li, Y., Abberton, B., Kröger, M., & Liu, W. (2013) · Polymers · doi:10.3390/polym5020751 · Cited by 222
“The bond potential consists of a repulsive term described by two Gaussians and an attractive term described by a single power law [84]:”
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Metadata
- Authors
- Padding, J. T., & Briels, W. J.
- Affiliations
- University of Twente (NL)
- 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
- 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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