Shear-Thinning in Oligomer Melts-Molecular Origins and Applications

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
  • Ranajay Datta
  • Leonid Yelash
  • Friederike Schmid
  • Florian Kummer
  • Martin Oberlack
  • Maria Lukacova-Medvid'ova
  • Peter Virnau
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000690066100001&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.3390/polym13162806
eISSN
2073-4360
Externe Identifier
  • Clarivate Analytics Document Solution ID: UH6VP
  • PubMed Identifier: 34451343
Ausgabe der Veröffentlichung
16
Zeitschrift
POLYMERS
Schlüsselwörter
  • shear flow
  • shear-thinning
  • semiflexible polymers
  • oligomers
  • heterogeneous multiscale methods
  • molecular dynamics
  • discontinuous Galerkin method
  • soft matter
  • non-Newtonian fluids
Artikelnummer
ARTN 2806
Datum der Veröffentlichung
2021
Status
Published
Titel
Shear-Thinning in Oligomer Melts-Molecular Origins and Applications
Sub types
  • Article
Ausgabe der Zeitschrift
13

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Abstract
<jats:p>We investigate the molecular origin of shear-thinning in melts of flexible, semiflexible and rigid oligomers with coarse-grained simulations of a sheared melt. Entanglements, alignment, stretching and tumbling modes or suppression of the latter all contribute to understanding how macroscopic flow properties emerge from the molecular level. In particular, we identify the rise and decline of entanglements with increasing chain stiffness as the major cause for the non-monotonic behaviour of the viscosity in equilibrium and at low shear rates, even for rather small oligomeric systems. At higher shear rates, chains align and disentangle, contributing to shear-thinning. By performing simulations of single chains in shear flow, we identify which of these phenomena are of collective nature and arise through interchain interactions and which are already present in dilute systems. Building upon these microscopic simulations, we identify by means of the Irving–Kirkwood formula the corresponding macroscopic stress tensor for a non-Newtonian polymer fluid. Shear-thinning effects in oligomer melts are also demonstrated by macroscopic simulations of channel flows. The latter have been obtained by the discontinuous Galerkin method approximating macroscopic polymer flows. Our study confirms the influence of microscopic details in the molecular structure of short polymers such as chain flexibility on macroscopic polymer flows.</jats:p>
Autoren
  • Ranajay Datta
  • Leonid Yelash
  • Friederike Schmid
  • Florian Kummer
  • Martin Oberlack
  • Mária Lukáčová-Medvid’ová
  • Peter Virnau
DOI
10.3390/polym13162806
eISSN
2073-4360
Ausgabe der Veröffentlichung
16
Zeitschrift
Polymers
Sprache
en
Online publication date
2021
Paginierung
2806 - 2806
Status
Published online
Herausgeber
MDPI AG
Herausgeber URL
http://dx.doi.org/10.3390/polym13162806
Datum der Datenerfassung
2023
Titel
Shear-Thinning in Oligomer Melts—Molecular Origins and Applications
Ausgabe der Zeitschrift
13

Datenquelle: Crossref

Abstract
We investigate the molecular origin of shear-thinning in melts of flexible, semiflexible and rigid oligomers with coarse-grained simulations of a sheared melt. Entanglements, alignment, stretching and tumbling modes or suppression of the latter all contribute to understanding how macroscopic flow properties emerge from the molecular level. In particular, we identify the rise and decline of entanglements with increasing chain stiffness as the major cause for the non-monotonic behaviour of the viscosity in equilibrium and at low shear rates, even for rather small oligomeric systems. At higher shear rates, chains align and disentangle, contributing to shear-thinning. By performing simulations of single chains in shear flow, we identify which of these phenomena are of collective nature and arise through interchain interactions and which are already present in dilute systems. Building upon these microscopic simulations, we identify by means of the Irving-Kirkwood formula the corresponding macroscopic stress tensor for a non-Newtonian polymer fluid. Shear-thinning effects in oligomer melts are also demonstrated by macroscopic simulations of channel flows. The latter have been obtained by the discontinuous Galerkin method approximating macroscopic polymer flows. Our study confirms the influence of microscopic details in the molecular structure of short polymers such as chain flexibility on macroscopic polymer flows.
Addresses
  • Institute of Physics, Johannes Gutenberg University, Staudingerweg 9, 55128 Mainz, Germany.
Autoren
  • Ranajay Datta
  • Leonid Yelash
  • Friederike Schmid
  • Florian Kummer
  • Martin Oberlack
  • Mária Lukáčová-Medvid'ová
  • Peter Virnau
DOI
10.3390/polym13162806
eISSN
2073-4360
Externe Identifier
  • PubMed Identifier: 34451343
  • PubMed Central ID: PMC8399857
Funding acknowledgements
  • Deutsche Forschungsgemeinschaft: 33630050-TRR 146
Open access
true
ISSN
2073-4360
Ausgabe der Veröffentlichung
16
Zeitschrift
Polymers
Sprache
eng
Medium
Electronic
Online publication date
2021
Open access status
Open Access
Paginierung
2806
Datum der Veröffentlichung
2021
Status
Published
Publisher licence
CC BY
Datum der Datenerfassung
2021
Titel
Shear-Thinning in Oligomer Melts-Molecular Origins and Applications.
Sub types
  • research-article
  • Journal Article
Ausgabe der Zeitschrift
13

Files

https://www.mdpi.com/2073-4360/13/16/2806/pdf?version=1629773106 https://europepmc.org/articles/PMC8399857?pdf=render

Datenquelle: Europe PubMed Central

Abstract
We investigate the molecular origin of shear-thinning in melts of flexible, semiflexible and rigid oligomers with coarse-grained simulations of a sheared melt. Entanglements, alignment, stretching and tumbling modes or suppression of the latter all contribute to understanding how macroscopic flow properties emerge from the molecular level. In particular, we identify the rise and decline of entanglements with increasing chain stiffness as the major cause for the non-monotonic behaviour of the viscosity in equilibrium and at low shear rates, even for rather small oligomeric systems. At higher shear rates, chains align and disentangle, contributing to shear-thinning. By performing simulations of single chains in shear flow, we identify which of these phenomena are of collective nature and arise through interchain interactions and which are already present in dilute systems. Building upon these microscopic simulations, we identify by means of the Irving-Kirkwood formula the corresponding macroscopic stress tensor for a non-Newtonian polymer fluid. Shear-thinning effects in oligomer melts are also demonstrated by macroscopic simulations of channel flows. The latter have been obtained by the discontinuous Galerkin method approximating macroscopic polymer flows. Our study confirms the influence of microscopic details in the molecular structure of short polymers such as chain flexibility on macroscopic polymer flows.
Date of acceptance
2021
Autoren
  • Ranajay Datta
  • Leonid Yelash
  • Friederike Schmid
  • Florian Kummer
  • Martin Oberlack
  • Mária Lukáčová-Medvid'ová
  • Peter Virnau
Autoren-URL
https://www.ncbi.nlm.nih.gov/pubmed/34451343
DOI
10.3390/polym13162806
eISSN
2073-4360
Externe Identifier
  • PubMed Central ID: PMC8399857
Funding acknowledgements
  • Deutsche Forschungsgemeinschaft: 33630050-TRR 146
Ausgabe der Veröffentlichung
16
Zeitschrift
Polymers (Basel)
Schlüsselwörter
  • discontinuous Galerkin method
  • heterogeneous multiscale methods
  • molecular dynamics
  • non-Newtonian fluids
  • oligomers
  • semiflexible polymers
  • shear flow
  • shear-thinning
  • soft matter
Sprache
eng
Country
Switzerland
PII
polym13162806
Datum der Veröffentlichung
2021
Status
Published online
Titel
Shear-Thinning in Oligomer Melts-Molecular Origins and Applications.
Sub types
  • Journal Article
Ausgabe der Zeitschrift
13

Datenquelle: PubMed

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