Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt

Nafar Sefiddashti, Mohammad H.; Edwards, Brian J.; Khomami, Bamin

doi:10.1063/1.5026792

Title: Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt

Authors:

^[1];

^[1]

Materials Research and Innovation Laboratory (MRAIL), Department of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA

Publication Date:: 2018-04-14

Sponsoring Org.:: USDOE

OSTI Identifier:: 1433038

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 14; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Nafar Sefiddashti, Mohammad H., Edwards, Brian J., and Khomami, Bamin. Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5026792.

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                    Nafar Sefiddashti, Mohammad H., Edwards, Brian J., & Khomami, Bamin. Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt.  United States.  https://doi.org/10.1063/1.5026792

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                    Nafar Sefiddashti, Mohammad H., Edwards, Brian J., and Khomami, Bamin. Sat .  
"Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt".  United States.  https://doi.org/10.1063/1.5026792.

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@article{osti_1433038,

  title        = {Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt},

  author       = {Nafar Sefiddashti, Mohammad H. and Edwards, Brian J. and Khomami, Bamin},

  abstractNote = {},

  doi          = {10.1063/1.5026792},

  journal      = {Journal of Chemical Physics},

  number       = 14,

  volume       = 148,

  place        = {United States},

  year         = {2018},

  month        = {4}

}

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Works referenced in this record:

Extensional motions of spatially periodic lattices
journal, November 1992

Kraynik, A. M.; Reinelt, D. A.
International Journal of Multiphase Flow, Vol. 18, Issue 6
DOI: 10.1016/0301-9322(92)90074-q

Simulating the critical behaviour of complex fluids
journal, September 1993

Siepmann, J. IIja; Karaborni, Sami; Smit, Berend
Nature, Vol. 365, Issue 6444
DOI: 10.1038/365330a0

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Nosé, Shūichi
Molecular Physics, Vol. 52, Issue 2
DOI: 10.1080/00268978400101201

Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems
journal, June 2005

Kröger, Martin
Computer Physics Communications, Vol. 168, Issue 3
DOI: 10.1016/j.cpc.2005.01.020

On coil–stretch transitions in dilute polymer solutions
journal, January 1989

Wiest, J. M.; Wedgewood, L. E.; Bird, R. Byron
The Journal of Chemical Physics, Vol. 90, Issue 1
DOI: 10.1063/1.456457

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Hoover, William G.
Physical Review A, Vol. 31, Issue 3
DOI: 10.1103/physreva.31.1695

Reversible multiple time scale molecular dynamics
journal, August 1992

Tuckerman, M.; Berne, B. J.; Martyna, G. J.
The Journal of Chemical Physics, Vol. 97, Issue 3
DOI: 10.1063/1.463137

Coil‐stretch transition of dilute flexible polymers under ultrahigh velocity gradients
journal, June 1974

De Gennes, P. G.
The Journal of Chemical Physics, Vol. 60, Issue 12
DOI: 10.1063/1.1681018

Configuration-dependent friction coefficients and elastic dumbbell rheology
journal, January 1985

Fan, Xi-Jun; Byron Bird, R.; Renardy, Michael
Journal of Non-Newtonian Fluid Mechanics, Vol. 18, Issue 3
DOI: 10.1016/0377-0257(85)87002-6

Observation of Polymer Conformation Hysteresis in Extensional Flow
journal, September 2003

Schroeder, C. M.
Science, Vol. 301, Issue 5639
DOI: 10.1126/science.1086070

Single Polymer Dynamics in an Elongational Flow
journal, June 1997

Perkins, T. T.
Science, Vol. 276, Issue 5321
DOI: 10.1126/science.276.5321.2016

Response of Flexible Polymers to a Sudden Elongational Flow
journal, August 1998

Smith, D. E.
Science, Vol. 281, Issue 5381
DOI: 10.1126/science.281.5381.1335

Coil-stretch transitions in mixed shear and extensional flows of dilute polymer solutions
journal, July 1989

Larson, R. G.; Magda, J. J.
Macromolecules, Vol. 22, Issue 7
DOI: 10.1021/ma00197a022

A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow
journal, March 2005

Baig, C.; Edwards, B. J.; Keffer, D. J.
The Journal of Chemical Physics, Vol. 122, Issue 11
DOI: 10.1063/1.1819869

A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations
journal, January 2001

Edwards, Brian J.; Dressler, Marco
Journal of Non-Newtonian Fluid Mechanics, Vol. 96, Issue 1-2
DOI: 10.1016/s0377-0257(00)00132-4

Evaluation of reptation-based modeling of entangled polymeric fluids including chain rotation via nonequilibrium molecular dynamics simulation
journal, August 2017

Nafar Sefiddashti, Mohammad Hadi; Edwards, Brian J.; Khomami, Bamin
Physical Review Fluids, Vol. 2, Issue 8
DOI: 10.1103/physrevfluids.2.083301

Nonequilibrium Molecular Dynamics Simulations of Planar Elongational Flow with Spatially and Temporally Periodic Boundary Conditions
journal, August 1998

Todd, B.; Daivis, Peter
Physical Review Letters, Vol. 81, Issue 5
DOI: 10.1103/physrevlett.81.1118

Stresses in Dilute Solutions of Bead‐Nonlinear‐Spring Macromolecules. III. Friction Coefficient Varying with Dumbbell Extension
journal, December 1975

Tanner, R. I.
Transactions of the Society of Rheology, Vol. 19, Issue 4
DOI: 10.1122/1.549385

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
DOI: 10.1122/1.4903498

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
DOI: 10.1122/1.4963800

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Title: Communication: A coil-stretch transition in planar elongational flow of an entangled polymeric melt

Citation Formats

Extensional motions of spatially periodic lattices journal, November 1992

Simulating the critical behaviour of complex fluids journal, September 1993

A molecular dynamics method for simulations in the canonical ensemble journal, June 1984

Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems journal, June 2005

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Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Reversible multiple time scale molecular dynamics journal, August 1992

Coil‐stretch transition of dilute flexible polymers under ultrahigh velocity gradients journal, June 1974

Configuration-dependent friction coefficients and elastic dumbbell rheology journal, January 1985

Observation of Polymer Conformation Hysteresis in Extensional Flow journal, September 2003

Single Polymer Dynamics in an Elongational Flow journal, June 1997

Response of Flexible Polymers to a Sudden Elongational Flow journal, August 1998

Coil-stretch transitions in mixed shear and extensional flows of dilute polymer solutions journal, July 1989

A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow journal, March 2005

A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations journal, January 2001

Evaluation of reptation-based modeling of entangled polymeric fluids including chain rotation via nonequilibrium molecular dynamics simulation journal, August 2017

Nonequilibrium Molecular Dynamics Simulations of Planar Elongational Flow with Spatially and Temporally Periodic Boundary Conditions journal, August 1998

Stresses in Dilute Solutions of Bead‐Nonlinear‐Spring Macromolecules. III. Friction Coefficient Varying with Dumbbell Extension journal, December 1975

Individual chain dynamics of a polyethylene melt undergoing steady shear flow journal, January 2015

Steady shearing flow of a moderately entangled polyethylene liquid journal, November 2016

Extensional motions of spatially periodic lattices
journal, November 1992

Simulating the critical behaviour of complex fluids
journal, September 1993

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems
journal, June 2005

On coil–stretch transitions in dilute polymer solutions
journal, January 1989

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Reversible multiple time scale molecular dynamics
journal, August 1992

Coil‐stretch transition of dilute flexible polymers under ultrahigh velocity gradients
journal, June 1974

Configuration-dependent friction coefficients and elastic dumbbell rheology
journal, January 1985

Observation of Polymer Conformation Hysteresis in Extensional Flow
journal, September 2003

Single Polymer Dynamics in an Elongational Flow
journal, June 1997

Response of Flexible Polymers to a Sudden Elongational Flow
journal, August 1998

Coil-stretch transitions in mixed shear and extensional flows of dilute polymer solutions
journal, July 1989

A proper approach for nonequilibrium molecular dynamics simulations of planar elongational flow
journal, March 2005

A reversible problem in non-equilibrium thermodynamics: Hamiltonian evolution equations for non-equilibrium molecular dynamics simulations
journal, January 2001

Evaluation of reptation-based modeling of entangled polymeric fluids including chain rotation via nonequilibrium molecular dynamics simulation
journal, August 2017

Nonequilibrium Molecular Dynamics Simulations of Planar Elongational Flow with Spatially and Temporally Periodic Boundary Conditions
journal, August 1998

Stresses in Dilute Solutions of Bead‐Nonlinear‐Spring Macromolecules. III. Friction Coefficient Varying with Dumbbell Extension
journal, December 1975

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journal, January 2015

Steady shearing flow of a moderately entangled polyethylene liquid
journal, November 2016