Entangled chain polymer liquids under continuous shear deformation: consequences of a microscopically anharmonic confining tube
Abstract
Here, we generalize our non-classical theory for the shear rheology of entangled flexible polymer liquids to address the consequences of a deformation-modified anharmonic tube confinement field. Numerical results for stress–strain curves, orientational relaxation time, primitive path (PP) step orientational order parameter, dynamic tube diameter and transverse entropic barrier under nonequilibrium conditions are presented as a function of dimensionless shear rate, strain and degree of entanglement. Deformation-induced changes of the tube field have essentially no effect on rheology under fast deformations conditions corresponding to Rouse Weissenberg numbers WiR > 1 because of the dominance of PP chain stretch. However, the scaling behavior of the effective orientational relaxation time and rheological response at low deformation rates WiR < 1 are significantly modified, with the stress overshoot coordinates predicted to become shear rate and degree of entanglement dependent. Stress-assisted transverse activated barrier hopping as a new channel of orientational relaxation is found to be potentially important when WiR < 1. The dynamic tube diameter and transverse entropic barrier that confines chains in a tube are rich functions of strain, shear rate and degree of entanglement. Deformation can increase or decrease the tube diameter, and non-monotonic changes with strain are possible due to competingmore »
- Authors:
-
- Univ. of Illinois, Urbana, IL (United States). Dept. of Materials Science
- Univ. of Illinois, Urbana, IL (United States). Frederick Seitz Materials Research Lab., Dept. of Materials Science, Dept. of Chemistry and Dept. of Chemical and Biomolecular Engineering
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1476390
- Alternate Identifier(s):
- OSTI ID: 1464837
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Soft Matter
- Additional Journal Information:
- Journal Volume: 14; Journal Issue: 34; Journal ID: ISSN 1744-683X
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xie, Shi-Jie, and Schweizer, Kenneth S. Entangled chain polymer liquids under continuous shear deformation: consequences of a microscopically anharmonic confining tube. United States: N. p., 2018.
Web. doi:10.1039/c8sm01182f.
Xie, Shi-Jie, & Schweizer, Kenneth S. Entangled chain polymer liquids under continuous shear deformation: consequences of a microscopically anharmonic confining tube. United States. https://doi.org/10.1039/c8sm01182f
Xie, Shi-Jie, and Schweizer, Kenneth S. Wed .
"Entangled chain polymer liquids under continuous shear deformation: consequences of a microscopically anharmonic confining tube". United States. https://doi.org/10.1039/c8sm01182f. https://www.osti.gov/servlets/purl/1476390.
@article{osti_1476390,
title = {Entangled chain polymer liquids under continuous shear deformation: consequences of a microscopically anharmonic confining tube},
author = {Xie, Shi-Jie and Schweizer, Kenneth S.},
abstractNote = {Here, we generalize our non-classical theory for the shear rheology of entangled flexible polymer liquids to address the consequences of a deformation-modified anharmonic tube confinement field. Numerical results for stress–strain curves, orientational relaxation time, primitive path (PP) step orientational order parameter, dynamic tube diameter and transverse entropic barrier under nonequilibrium conditions are presented as a function of dimensionless shear rate, strain and degree of entanglement. Deformation-induced changes of the tube field have essentially no effect on rheology under fast deformations conditions corresponding to Rouse Weissenberg numbers WiR > 1 because of the dominance of PP chain stretch. However, the scaling behavior of the effective orientational relaxation time and rheological response at low deformation rates WiR < 1 are significantly modified, with the stress overshoot coordinates predicted to become shear rate and degree of entanglement dependent. Stress-assisted transverse activated barrier hopping as a new channel of orientational relaxation is found to be potentially important when WiR < 1. The dynamic tube diameter and transverse entropic barrier that confines chains in a tube are rich functions of strain, shear rate and degree of entanglement. Deformation can increase or decrease the tube diameter, and non-monotonic changes with strain are possible due to competing consequences of PP orientation, chain stretch and stress. The transverse barrier is relatively high for all strains below the stress overshoot, for weaker entanglement, and for WiR > 1, corresponding to a dynamically stable tube. But for high enough degrees of entanglement and WiR < 1, although the barrier still exists it can become very low.},
doi = {10.1039/c8sm01182f},
journal = {Soft Matter},
number = 34,
volume = 14,
place = {United States},
year = {2018},
month = {8}
}
Web of Science
Works referenced in this record:
Effect of Chain Orientation and Stretch on the Stress Overshoot of Entangled Polymeric Materials under Start-Up Shear
journal, April 2017
- Jeong, Sohdam; Kim, Jun Mo; Baig, Chunggi
- Macromolecules, Vol. 50, Issue 8
Entangled Rigid Macromolecules under Continuous Startup Shear Deformation: Consequences of a Microscopically Anharmonic Confining Tube
journal, July 2013
- Sussman, Daniel M.; Schweizer, Kenneth S.
- Macromolecules, Vol. 46, Issue 14
Consequences of Delayed Chain Retraction on the Rheology and Stretch Dynamics of Entangled Polymer Liquids under Continuous Nonlinear Shear Deformation
journal, May 2018
- Xie, Shi-Jie; Schweizer, Kenneth S.
- Macromolecules, Vol. 51, Issue 11
Studying the origin of “strain hardening”: Basic difference between extension and shear
journal, January 2013
- Liu, Gengxin; Sun, Hao; Rangou, Sofia
- Journal of Rheology, Vol. 57, Issue 1
Some conditions for rupture of polymer liquids in extension
journal, January 1997
- Malkin, A. Ya.; Petrie, C. J. S.
- Journal of Rheology, Vol. 41, Issue 1
Connection between Polymer Molecular Weight, Density, Chain Dimensions, and Melt Viscoelastic Properties
journal, August 1994
- Fetters, L. J.; Lohse, D. J.; Richter, D.
- Macromolecules, Vol. 27, Issue 17
Is shear banding a metastable property of well-entangled polymer solutions?
journal, November 2012
- Cheng, Shiwang; Wang, Shi-Qing
- Journal of Rheology, Vol. 56, Issue 6
New Experiments for Improved Theoretical Description of Nonlinear Rheology of Entangled Polymers
journal, April 2013
- Wang, Shi-Qing; Wang, Yangyang; Cheng, Shiwang
- Macromolecules, Vol. 46, Issue 8
Linear and nonlinear shear flow behavior of monodisperse polyisoprene melts with a large range of molecular weights
journal, May 2008
- Auhl, Dietmar; Ramirez, Jorge; Likhtman, Alexei E.
- Journal of Rheology, Vol. 52, Issue 3
A Molecular Theory for Fast Flows of Entangled Polymers
journal, November 1998
- Mead, D. W.; Larson, R. G.; Doi, M.
- Macromolecules, Vol. 31, Issue 22
Simulating Startup Shear of Entangled Polymer Melts
journal, November 2015
- Cao, Jing; Likhtman, Alexei E.
- ACS Macro Letters, Vol. 4, Issue 12
Shear Banding in Molecular Dynamics of Polymer Melts
journal, January 2012
- Cao, Jing; Likhtman, Alexei E.
- Physical Review Letters, Vol. 108, Issue 2
Entangled F-actin displays a unique crossover to microscale nonlinearity dominated by entanglement segment dynamics
journal, January 2015
- Falzone, Tobias T.; Blair, Savanna; Robertson-Anderson, Rae M.
- Soft Matter, Vol. 11, Issue 22
Rheology and Microscopic Topology of Entangled Polymeric Liquids
journal, February 2004
- Everaers, R.
- Science, Vol. 303, Issue 5659
Mechanisms for different failure modes in startup uniaxial extension: Tensile (rupture-like) failure and necking
journal, January 2013
- Zhu, Xiangyang; Wang, Shi-Qing
- Journal of Rheology, Vol. 57, Issue 1
A force-level theory of the rheology of entangled rod and chain polymer liquids. I. Tube deformation, microscopic yielding, and the nonlinear elastic limit
journal, December 2016
- Schweizer, Kenneth S.; Sussman, Daniel M.
- The Journal of Chemical Physics, Vol. 145, Issue 21
Banding in Simple Steady Shear of Entangled Polymer Solutions
journal, April 2008
- Ravindranath, Sham; Wang, Shi-Qing; Olechnowicz, Michael
- Macromolecules, Vol. 41, Issue 7
Entropic barriers, activated hopping, and the glass transition in colloidal suspensions
journal, July 2003
- Schweizer, Kenneth S.; Saltzman, Erica J.
- The Journal of Chemical Physics, Vol. 119, Issue 2
From elastic deformation to terminal flow of a monodisperse entangled melt in uniaxial extension
journal, November 2008
- Wang, Yangyang; Wang, Shi-Qing
- Journal of Rheology, Vol. 52, Issue 6
Universal scaling behavior in startup shear of entangled linear polymer melts
journal, May 2009
- Boukany, Pouyan E.; Wang, Shi-Qing; Wang, Xiaorong
- Journal of Rheology, Vol. 53, Issue 3
Microscopic Theory of Entangled Polymer Melt Dynamics: Flexible Chains as Primitive-Path Random Walks and Supercoarse Grained Needles
journal, October 2012
- Sussman, Daniel M.; Schweizer, Kenneth S.
- Physical Review Letters, Vol. 109, Issue 16
Molecularly based criteria for shear banding in transient flow of entangled polymeric fluids
journal, June 2016
- Mohagheghi, Mouge; Khomami, Bamin
- Physical Review E, Vol. 93, Issue 6
Physics of the Stress Overshoot and Chain Stretch Dynamics of Entangled Polymer Liquids Under Continuous Startup Nonlinear Shear
journal, January 2018
- Schweizer, Kenneth S.; Xie, Shi-Jie
- ACS Macro Letters, Vol. 7, Issue 2
In-plane and out-of-plane rotational motion of individual chain molecules in steady shear flow of polymer melts and solutions
journal, May 2018
- Edwards, Carl N.; Nafar Sefiddashti, Mohammad H.; Edwards, Brian J.
- Journal of Molecular Graphics and Modelling, Vol. 81
Tube theory of entangled polymer dynamics
journal, September 2002
- McLeish, T. C. B.
- Advances in Physics, Vol. 51, Issue 6
Flow Effects on Melt Structure and Entanglement Network of Linear Polymers: Results from a Nonequilibrium Molecular Dynamics Simulation Study of a Polyethylene Melt in Steady Shear
journal, August 2010
- Baig, Chunggi; Mavrantzas, Vlasis G.; Kröger, Martin
- Macromolecules, Vol. 43, Issue 16
Nonlinear Microrheology Reveals Entanglement-Driven Molecular-Level Viscoelasticity of Concentrated DNA
journal, August 2014
- Chapman, Cole D.; Robertson-Anderson, Rae M.
- Physical Review Letters, Vol. 113, Issue 9
Molecular Dynamics Investigation of the Relaxation Mechanism of Entangled Polymers after a Large Step Deformation
journal, January 2018
- Xu, Wen-Sheng; Carrillo, Jan-Michael Y.; Lam, Christopher N.
- ACS Macro Letters, Vol. 7, Issue 2
Microscopic Theory of the Tube Confinement Potential for Liquids of Topologically Entangled Rigid Macromolecules
journal, August 2011
- Sussman, Daniel M.; Schweizer, Kenneth S.
- Physical Review Letters, Vol. 107, Issue 7
Reptation of a Polymer Chain in the Presence of Fixed Obstacles
journal, July 1971
- de Gennes, P. G.
- The Journal of Chemical Physics, Vol. 55, Issue 2
Microscopic theory of linear, entangled polymer chains under rapid deformation including chain stretch and convective constraint release
journal, September 2003
- Graham, Richard S.; Likhtman, Alexei E.; McLeish, Tom C. B.
- Journal of Rheology, Vol. 47, Issue 5
Shear and Extensional Rheology of Polystyrene Melts and Solutions with the Same Number of Entanglements
journal, May 2016
- Costanzo, Salvatore; Huang, Qian; Ianniruberto, Giovanni
- Macromolecules, Vol. 49, Issue 10
Topological versus rheological entanglement length in primitive-path analysis protocols, tube models, and slip-link models
journal, August 2012
- Everaers, Ralf
- Physical Review E, Vol. 86, Issue 2
New theoretical considerations in polymer rheology: Elastic breakdown of chain entanglement network
journal, August 2007
- Wang, Shi-Qing; Ravindranath, Sham; Wang, Yangyang
- The Journal of Chemical Physics, Vol. 127, Issue 6
Shear thinning of unentangled flexible polymer liquids
journal, November 2006
- Colby, R. H.; Boris, D. C.; Krause, W. E.
- Rheologica Acta, Vol. 46, Issue 5
Entangled polymer chain melts: Orientation and deformation dependent tube confinement and interchain entanglement elasticity
journal, December 2013
- Sussman, Daniel M.; Schweizer, Kenneth S.
- The Journal of Chemical Physics, Vol. 139, Issue 23
Active Entanglement-Tracking Microrheology Directly Couples Macromolecular Deformations to Nonlinear Microscale Force Response of Entangled Actin
journal, October 2015
- Falzone, Tobias T.; Robertson-Anderson, Rae M.
- ACS Macro Letters, Vol. 4, Issue 11
Mechanism and rates of conformational transitions in heterogeneous polymers
journal, December 1982
- Helfand, Eugene; Skolnick, Jeffrey
- The Journal of Chemical Physics, Vol. 77, Issue 11
Exploring stress overshoot phenomenon upon startup deformation of entangled linear polymeric liquids
journal, November 2009
- Wang, Yangyang; Wang, Shi-Qing
- Journal of Rheology, Vol. 53, Issue 6
Microscopic Theory of Quiescent and Deformed Topologically Entangled Rod Solutions: General Formulation and Relaxation after Nonlinear Step Strain
journal, March 2012
- Sussman, Daniel M.; Schweizer, Kenneth S.
- Macromolecules, Vol. 45, Issue 7
Derivation of a microscopic theory of barriers and activated hopping transport in glassy liquids and suspensions
journal, December 2005
- Schweizer, Kenneth S.
- The Journal of Chemical Physics, Vol. 123, Issue 24
Individual chain dynamics of a polyethylene melt undergoing steady shear flow
journal, January 2015
- Nafar Sefiddashti, M. H.; Edwards, B. J.; Khomami, B.
- Journal of Rheology, Vol. 59, Issue 1
Steady shearing flow of a moderately entangled polyethylene liquid
journal, November 2016
- Nafar Sefiddashti, M. H.; Edwards, B. J.; Khomami, B.
- Journal of Rheology, Vol. 60, Issue 6
A Force-Level Theory of the Rheology of Entangled Rod and Chain Polymer Liquids. I. Tube Deformation, Microscopic Yielding and the Nonlinear Elastic Limit
text, January 2016
- Schweizer, Kenneth S.; Sussman, Daniel M.
- arXiv