Communication: Polymer entanglement dynamics: Role of attractive interactions

Grest, Gary S.

doi:10.1063/1.4964617

Communication: Polymer entanglement dynamics: Role of attractive interactions

Journal Article · Mon Oct 10 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4964617· OSTI ID:1343059

^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T_g. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1343059

Alternate ID(s):: OSTI ID: 1328534

Report Number(s):: SAND2016--9156J; 647440

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 145; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (39)

Polyethylene specific volume, crystallinity, and glass transition Swan, Paul R. Journal of Polymer Science, Vol. 42, Issue 140 https://doi.org/10.1002/pol.1960.1204214019	journal	February 1960
Identifying the primitive path mesh in entangled polymer liquids Sukumaran, Sathish K.; Grest, Gary S.; Kremer, Kurt Journal of Polymer Science Part B: Polymer Physics, Vol. 43, Issue 8 https://doi.org/10.1002/polb.20384	journal	January 2005
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Neutron Spin Echo in Polymer Systems Richter, Dieter; Monkenbusch, Michael; Arbe, Arantxa https://doi.org/10.1007/b106578	book	January 2005
Studies of cyclic and linear poly(dimethylsiloxanes): 19. Glass transition temperatures and crystallization behaviour Clarson, S. J.; Dodgson, K.; Semlyen, J. A. Polymer, Vol. 26, Issue 6 https://doi.org/10.1016/0032-3861(85)90140-5	journal	June 1985
Optimized intermolecular potential functions for liquid hydrocarbons Jorgensen, William L.; Madura, Jeffry D.; Swenson, Carol J. Journal of the American Chemical Society, Vol. 106, Issue 22 https://doi.org/10.1021/ja00334a030	journal	October 1984
Scaling between Relaxation, Transport, and Caged Dynamics in Polymers: From Cage Restructuring to Diffusion Puosi, F.; Leporini, D. The Journal of Physical Chemistry B, Vol. 115, Issue 48 https://doi.org/10.1021/jp203659r	journal	December 2011
Connection between Polymer Molecular Weight, Density, Chain Dimensions, and Melt Viscoelastic Properties Fetters, L. J.; Lohse, D. J.; Richter, D. Macromolecules, Vol. 27, Issue 17 https://doi.org/10.1021/ma00095a001	journal	August 1994
Monte Carlo Simulation of Long Chain Polymer Melts: Crossover from Rouse to Reptation Dynamics Kreer, T.; Baschnagel, J.; Müller, M. Macromolecules, Vol. 34, Issue 4 https://doi.org/10.1021/ma001500f	journal	February 2001
Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts Kalathi, Jagannathan T.; Kumar, Sanat K.; Rubinstein, Michael Macromolecules, Vol. 47, Issue 19 https://doi.org/10.1021/ma500900b	journal	September 2014
The Glass Transition Temperature of Polyethylene Gaur, Umesh; Wunderlich, Bernhard Macromolecules, Vol. 13, Issue 2 https://doi.org/10.1021/ma60074a045	journal	March 1980
Local chain ordering in amorphous polymer melts: influence of chain stiffness Faller, Roland; Kolb, Alexander; Müller-Plathe, Florian Physical Chemistry Chemical Physics, Vol. 1, Issue 9 https://doi.org/10.1039/a809796h	journal	January 1999
Cooling rate dependence of the glass transition temperature of polymer melts: Molecular dynamics study Buchholz, Joachim; Paul, Wolfgang; Varnik, Fathollah The Journal of Chemical Physics, Vol. 117, Issue 15 https://doi.org/10.1063/1.1508366	journal	October 2002
Polymer-specific effects of bulk relaxation and stringlike correlated motion in the dynamics of a supercooled polymer melt Aichele, M.; Gebremichael, Y.; Starr, F. W. The Journal of Chemical Physics, Vol. 119, Issue 10 https://doi.org/10.1063/1.1597473	journal	September 2003
Equilibration of long chain polymer melts in computer simulations Auhl, Rolf; Everaers, Ralf; Grest, Gary S. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1628670	journal	December 2003
Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids Weeks, John D.; Chandler, David; Andersen, Hans C. The Journal of Chemical Physics, Vol. 54, Issue 12 https://doi.org/10.1063/1.1674820	journal	June 1971
Reptation of a Polymer Chain in the Presence of Fixed Obstacles de Gennes, P. G. The Journal of Chemical Physics, Vol. 55, Issue 2 https://doi.org/10.1063/1.1675789	journal	July 1971
A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers Rouse, Prince E. The Journal of Chemical Physics, Vol. 21, Issue 7 https://doi.org/10.1063/1.1699180	journal	July 1953
Molecular flexibility effects upon liquid dynamics Heffernan, Julieanne V.; Budzien, Joanne; Wilson, Aaron T. The Journal of Chemical Physics, Vol. 126, Issue 18 https://doi.org/10.1063/1.2730502	journal	May 2007
Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation Kremer, Kurt; Grest, Gary S. The Journal of Chemical Physics, Vol. 92, Issue 8 https://doi.org/10.1063/1.458541	journal	April 1990
Dynamics of polymer solutions and melts. Reptation predictions and scaling of relaxation times Paul, Wolfgang; Binder, Kurt; Heermann, Dieter W. The Journal of Chemical Physics, Vol. 95, Issue 10 https://doi.org/10.1063/1.461346	journal	November 1991
Spatial displacement correlations in polymeric systems Puosi, F.; Leporini, D. The Journal of Chemical Physics, Vol. 136, Issue 16 https://doi.org/10.1063/1.4704674	journal	April 2012
Scaling of the dynamics of flexible Lennard-Jones chains Veldhorst, Arno A.; Dyre, Jeppe C.; Schrøder, Thomas B. The Journal of Chemical Physics, Vol. 141, Issue 5 https://doi.org/10.1063/1.4888564	journal	August 2014
Static and dynamic properties of large polymer melts in equilibrium Hsu, Hsiao-Ping; Kremer, Kurt The Journal of Chemical Physics, Vol. 144, Issue 15 https://doi.org/10.1063/1.4946033	journal	April 2016
The statistical mechanics of polymerized material Edwards, S. F. Proceedings of the Physical Society, Vol. 92, Issue 1 https://doi.org/10.1088/0370-1328/92/1/303	journal	September 1967
Molecular dynamics simulation for polymers in the presence of a heat bath Grest, Gary S.; Kremer, Kurt Physical Review A, Vol. 33, Issue 5 https://doi.org/10.1103/PhysRevA.33.3628	journal	May 1986
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions Schneider, T.; Stoll, E. Physical Review B, Vol. 17, Issue 3 https://doi.org/10.1103/PhysRevB.17.1302	journal	February 1978
Molecular-dynamics simulations of the thermal glass transition in polymer melts: α-relaxation behavior Bennemann, Christoph; Paul, Wolfgang; Binder, Kurt Physical Review E, Vol. 57, Issue 1 https://doi.org/10.1103/PhysRevE.57.843	journal	January 1998
Topological analysis of polymeric melts: Chain-length effects and fast-converging estimators for entanglement length Hoy, Robert S.; Foteinopoulou, Katerina; Kröger, Martin Physical Review E, Vol. 80, Issue 3 https://doi.org/10.1103/PhysRevE.80.031803	journal	September 2009
Rheological Evidence for a Dynamical Crossover in Polymer Melts via Nonequilibrium Molecular Dynamics Kröger, Martin; Hess, Siegfried Physical Review Letters, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevLett.85.1128	journal	July 2000
Rheology and Microscopic Topology of Entangled Polymeric Liquids Everaers, R. Science, Vol. 303, Issue 5659 https://doi.org/10.1126/science.1091215	journal	February 2004
Simulated glass-forming polymer melts: Glass transition temperature and elastic constants of the glassy state Schnell, B.; Meyer, H.; Fond, C. The European Physical Journal E, Vol. 34, Issue 9 https://doi.org/10.1140/epje/i2011-11097-4	journal	September 2011
What is the entanglement length in a polymer melt? Pütz, M.; Kremer, K.; Grest, G. S. Europhysics Letters (EPL), Vol. 49, Issue 6 https://doi.org/10.1209/epl/i2000-00212-8	journal	March 2000
Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts K., Kumar, Sanat; S., Grest, Gary; Michael, Rubinstein, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/m41d-9g92	text	January 2014
Monte Carlo Simulation of Long Chain Polymer Melts: Crossover from Rouse to Reptation Dynamics Kreer, T.; Baschnagel, J.; Mueller, M. arXiv https://doi.org/10.48550/arxiv.cond-mat/0008355	text	January 2000
Molecular Dynamics Simulations of the Thermal Glass Transition in Polymer Melts: Alpha-Relaxation Behaviour Bennemann, C.; Paul, W.; Binder, K. arXiv https://doi.org/10.48550/arxiv.cond-mat/9710132	text	January 1997
Local chain ordering in amorphous polymer melts: Influence of chain stiffness Faller, Roland; Kolb, Alexander; Müller-Plathe, Florian arXiv https://doi.org/10.48550/arxiv.cond-mat/9901237	text	January 1999
What is the Entanglement Length in a Polymer Melt ? Puetz, Mathias; Kremer, Kurt; Grest, Gary S. arXiv https://doi.org/10.48550/arxiv.cond-mat/9906204	text	January 1999
Variation of glass temperature with pressure in polypropylene Passaglia, Elio; Martin, Gordon M. Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry, Vol. 68A, Issue 3 https://doi.org/10.6028/jres.068a.024	journal	May 1964

Cited By (12)

Nanoparticle Motion in Entangled Melts of Linear and Nonconcatenated Ring Polymers S., Grest, Gary; Michael, Rubinstein,; D., Halverson, Jonathan The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/g0wx-2f69	text	January 2017
5D Entanglement in Star Polymer Dynamics Korolkovas, Airidas Advanced Theory and Simulations, Vol. 1, Issue 11 https://doi.org/10.1002/adts.201800078	journal	September 2018
Deconstructing Oligomer Distributions: Discrete Species and Artificial Distributions De Neve, Jeroen; Haven, Joris J.; Harrisson, Simon Angewandte Chemie, Vol. 131, Issue 39 https://doi.org/10.1002/ange.201906842	journal	July 2019
Deconstructing Oligomer Distributions: Discrete Species and Artificial Distributions De Neve, Jeroen; Haven, Joris J.; Harrisson, Simon Angewandte Chemie International Edition, Vol. 58, Issue 39 https://doi.org/10.1002/anie.201906842	journal	September 2019
Study of the conformation of polyelectrolyte aggregates using coarse-grained molecular dynamics simulations Mima, Toshiki; Kinjo, Tomoyuki; Yamakawa, Shunsuke Soft Matter, Vol. 13, Issue 35 https://doi.org/10.1039/c7sm01196b	journal	January 2017
Self-assembly of polyelectrolyte diblock copolymers at monovalent and multivalent counterions Liu, Li-Yan; Xia, Gang; Feng, Zhao-Jie Soft Matter, Vol. 15, Issue 18 https://doi.org/10.1039/c9sm00028c	journal	January 2019
Note: Determine entanglement length through monomer mean-square displacement Hou, Ji-Xuan The Journal of Chemical Physics, Vol. 146, Issue 2 https://doi.org/10.1063/1.4973871	journal	January 2017
A coarse-grained polymer model for studying the glass transition Hsu, Hsiao-Ping; Kremer, Kurt The Journal of Chemical Physics, Vol. 150, Issue 9 https://doi.org/10.1063/1.5089417	journal	March 2019
Molecular modeling of polycarbonate materials: Glass transition and mechanical properties Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred Physical Review Materials, Vol. 1, Issue 4 https://doi.org/10.1103/physrevmaterials.1.043804	journal	September 2017
Modeling of Entangled Polymer Diffusion in Melts and Nanocomposites: A Review Karatrantos, Argyrios; Composto, Russell J.; Winey, Karen I. Polymers, Vol. 11, Issue 5 https://doi.org/10.3390/polym11050876	journal	May 2019
Modeling of Entangled Polymer Diffusion in Melts and Nanocomposites: A Review Karatrantos, Argyrios; Composto, Russell J.; Winey, Karen I. ETH Zurich https://doi.org/10.3929/ethz-b-000342131	text	January 2019
A coarse-grained polymer model for studying the glass transition Hsu, Hsiao-Ping; Kremer, Kurt arXiv https://doi.org/10.48550/arxiv.1812.09769	text	January 2018

Similar Records

Stress Relaxation in Highly Oriented Melts of Entangled Polymers

Journal Article · Sun Oct 20 20:00:00 EDT 2019 · Macromolecules · OSTI ID:1574479

Polymer Dynamics in Block Copolymer Electrolytes Detected by Neutron Spin Echo

Journal Article · Tue Apr 14 20:00:00 EDT 2020 · ACS Macro Letters · OSTI ID:1633251

Mass dependence of the activation enthalpy and entropy of unentangled linear alkane chains

Journal Article · Wed Oct 14 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:22489718

Related Subjects

36 MATERIALS SCIENCE
diffusion
experiment design
molecular dynamics
polymer melts
reptation

Communication: Polymer entanglement dynamics: Role of attractive interactions

Citation Formats

References (39)

Cited By (12)

Similar Records

Related Subjects