Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations

Hur, K; Jeong, C; Winkler, R G; Lacevic, N; Gee, R H; Yoon, D Y

doi:10.1021/ma102659x

Title: Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations

Journal Article · Tue Jan 04 00:00:00 EST 2011 · Macromolecules, vol. 44, no. 7, April 12, 2011, pp. 2311

DOI:https://doi.org/10.1021/ma102659x· OSTI ID:1183521

Hur, K; Jeong, C; Winkler, R G; Lacevic, N; Gee, R H; Yoon, D Y

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: DE-AC52-07NA27344

OSTI ID:: 1183521

Report Number(s):: LLNL-JRNL-471637

Journal Information:: Macromolecules, vol. 44, no. 7, April 12, 2011, pp. 2311, Journal Name: Macromolecules, vol. 44, no. 7, April 12, 2011, pp. 2311

Country of Publication:: United States

Language:: English

References (42)

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
Tube theory of entangled polymer dynamics McLeish, T. C. B. Advances in Physics, Vol. 51, Issue 6 https://doi.org/10.1080/00018730210153216	journal	September 2002
Reconciliation of the Molecular Weight Dependence of Diffusion and Viscosity in Entangled Polymers Lodge, Timothy P. Physical Review Letters, Vol. 83, Issue 16 https://doi.org/10.1103/PhysRevLett.83.3218	journal	October 1999
Do Deviations from Reptation Scaling of Entangled Polymer Melts Result from Single- or Many-Chain Effects? Liu, Chen-Yang; Keunings, Roland; Bailly, Christian Physical Review Letters, Vol. 97, Issue 24 https://doi.org/10.1103/PhysRevLett.97.246001	journal	December 2006
Polymer Motion at the Crossover from Rouse to Reptation Dynamics Richter, D.; Willner, L.; Zirkel, A. Macromolecules, Vol. 27, Issue 25 https://doi.org/10.1021/ma00103a029	journal	December 1994
Molecular Observation of Contour-Length Fluctuations Limiting Topological Confinement in Polymer Melts Wischnewski, A.; Monkenbusch, M.; Willner, L. Physical Review Letters, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevLett.88.058301	journal	January 2002
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
Self-Diffusion of a Polymer Chain in a Melt Hagita, Katsumi; Takano, Hiroshi Journal of the Physical Society of Japan, Vol. 72, Issue 8 https://doi.org/10.1143/JPSJ.72.1824	journal	August 2003
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
Time and length scales of polymer melts studied by coarse-grained molecular dynamics simulations Padding, J. T.; Briels, W. J. The Journal of Chemical Physics, Vol. 117, Issue 2 https://doi.org/10.1063/1.1481859	journal	July 2002
Crossover from the Rouse to the Entangled Polymer Melt Regime: Signals from Long, Detailed Atomistic Molecular Dynamics Simulations, Supported by Rheological Experiments Harmandaris, V. A.; Mavrantzas, V. G.; Theodorou, D. N. Macromolecules, Vol. 36, Issue 4 https://doi.org/10.1021/ma020009g	journal	February 2003
Detailed Atomistic Molecular Dynamics Simulation of cis -1,4-Poly(butadiene) Tsolou, Georgia; Mavrantzas, Vlasis G.; Theodorou, Doros N. Macromolecules, Vol. 38, Issue 4 https://doi.org/10.1021/ma0491210	journal	February 2005
Simple models for complex nonequilibrium fluids Kroger, M. Physics Reports, Vol. 390, Issue 6 https://doi.org/10.1016/j.physrep.2003.10.014	journal	February 2004
Quantifying chain reptation in entangled polymer melts: Topological and dynamical mapping of atomistic simulation results onto the tube model Stephanou, Pavlos S.; Baig, Chunggi; Tsolou, Georgia The Journal of Chemical Physics, Vol. 132, Issue 12 https://doi.org/10.1063/1.3361674	journal	March 2010
Dynamics of Ring Polymers in the Presence of Fixed Obstacles Rubinstein, Michael Physical Review Letters, Vol. 57, Issue 24 https://doi.org/10.1103/PhysRevLett.57.3023	journal	December 1986
Dynamics of a Ring Polymer in a Gel Obukhov, Sergei P.; Rubinstein, Michael; Duke, Thomas Physical Review Letters, Vol. 73, Issue 9 https://doi.org/10.1103/PhysRevLett.73.1263	journal	August 1994
Conformation of Cyclics and Linear Chain Polymers in Bulk by SANS Arrighi, V.; Gagliardi, S.; Dagger, A. C. Macromolecules, Vol. 37, Issue 21 https://doi.org/10.1021/ma049565w	journal	October 2004
On the difference in scattering behavior of cyclic and linear polymers in bulk Gagliardi, S.; Arrighi, V.; Ferguson, R. The Journal of Chemical Physics, Vol. 122, Issue 6 https://doi.org/10.1063/1.1849162	journal	February 2005
Chain dimension of cyclic polymers in solutions Ohta, Yutaka; Masuoka, Keisuke; Takano, Atsushi Physica B: Condensed Matter, Vol. 385-386 https://doi.org/10.1016/j.physb.2006.05.353	journal	November 2006
Comparison of Interdiffusion Behavior between Cyclic and Linear Polystyrenes with High Molecular Weights Kawaguchi, Daisuke; Masuoka, Keisuke; Takano, Atsushi Macromolecules, Vol. 39, Issue 16 https://doi.org/10.1021/ma060652t	journal	August 2006
Self-diffusion of linear and cyclic alkanes, measured with pulsed-gradient spin-echo nuclear magnetic resonance von Meerwall, E.; Ozisik, R.; Mattice, W. L. The Journal of Chemical Physics, Vol. 118, Issue 8 https://doi.org/10.1063/1.1539044	journal	February 2003
Strong effects of molecular topology on diffusion of entangled DNA molecules Robertson, R. M.; Smith, D. E. Proceedings of the National Academy of Sciences, Vol. 104, Issue 12 https://doi.org/10.1073/pnas.0700137104	journal	March 2007
Dilute solution characterization of cyclic polystyrene molecules and their zero-shear viscosity in the melt McKenna, G. B.; Hadziioannou, G.; Lutz, P. Macromolecules, Vol. 20, Issue 3, p. 498-512 https://doi.org/10.1021/ma00169a007	journal	May 1987
A study of the linear viscoelastic properties of cyclic polystyrenes using creep and recovery measurements McKenna, G. B.; Hostetter, B. J.; Hadjichristidis, N. Macromolecules, Vol. 22, Issue 4 https://doi.org/10.1021/ma00194a056	journal	April 1989
Viscoelastic properties of polybutadiene rings Roovers, Jacques Macromolecules, Vol. 21, Issue 5 https://doi.org/10.1021/ma00183a049	journal	May 1988
Unexpected power-law stress relaxation of entangled ring polymers Kapnistos, M.; Lang, M.; Vlassopoulos, D. Nature Materials, Vol. 7, Issue 12 https://doi.org/10.1038/nmat2292	journal	October 2008
Computer simulation study of the structure and dynamics of ring polymers Brown, Scott; Szamel, Grzegorz The Journal of Chemical Physics, Vol. 109, Issue 14 https://doi.org/10.1063/1.477247	journal	October 1998
Influence of topological constraints on the statics and dynamics of ring polymers Brown, Scott; Lenczycki, Tim; Szamel, Grzegorz Physical Review E, Vol. 63, Issue 5 https://doi.org/10.1103/PhysRevE.63.052801	journal	April 2001
Dimension of ring polymers in bulk studied by Monte-Carlo simulation and self-consistent theory Suzuki, Jiro; Takano, Atsushi; Deguchi, Tetsuo The Journal of Chemical Physics, Vol. 131, Issue 14 https://doi.org/10.1063/1.3247190	journal	October 2009
Monte-Carlo Method for Simulations of Ring Polymers in the Melt: Monte-Carlo Method for Simulations of Ring Polymers in the Melt Vettorel, Thomas; Reigh, Shang Yik; Yoon, Do Y. Macromolecular Rapid Communications, Vol. 30, Issue 4-5 https://doi.org/10.1002/marc.200800627	journal	December 2008
Statistics of polymer rings in the melt: a numerical simulation study Vettorel, Thomas; Grosberg, Alexander Y.; Kremer, Kurt Physical Biology, Vol. 6, Issue 2 https://doi.org/10.1088/1478-3975/6/2/025013	journal	June 2009
Comparison of Ring and Linear Polyethylene from Molecular Dynamics Simulations Hur, Kahyun; Winkler, Roland G.; Yoon, Do Y. Macromolecules, Vol. 39, Issue 12 https://doi.org/10.1021/ma060274s	journal	June 2006
Melt Structure and Dynamics of Unentangled Polyethylene Rings: Rouse Theory, Atomistic Molecular Dynamics Simulation, and Comparison with the Linear Analogues Tsolou, Georgia; Stratikis, Nikos; Baig, Chunggi Macromolecules, Vol. 43, Issue 24 https://doi.org/10.1021/ma1017555	journal	December 2010
Chain Motion in an Unentangled Polyethylene Melt: A Critical Test of the Rouse Model by Molecular Dynamics Simulations and Neutron Spin Echo Spectroscopy Paul, W.; Smith, G. D.; Yoon, D. Y. Physical Review Letters, Vol. 80, Issue 11 https://doi.org/10.1103/PhysRevLett.80.2346	journal	March 1998
Dynamic genome architecture in the nuclear space: regulation of gene expression in three dimensions Lanctôt, Christian; Cheutin, Thierry; Cremer, Marion Nature Reviews Genetics, Vol. 8, Issue 2 https://doi.org/10.1038/nrg2041	journal	February 2007
Structure and Dynamics of Interphase Chromosomes Rosa, Angelo; Everaers, Ralf PLoS Computational Biology, Vol. 4, Issue 8 https://doi.org/10.1371/journal.pcbi.1000153	journal	August 2008
Structure and properties of polymethylene melt surfaces from molecular dynamics simulations Chang, Jaeeon; Han, Jie; Yang, Liu The Journal of Chemical Physics, Vol. 115, Issue 6 https://doi.org/10.1063/1.1379536	journal	August 2001
An optimized united atom model for simulations of polymethylene melts Paul, Wolfgang; Yoon, Do Y.; Smith, Grant D. The Journal of Chemical Physics, Vol. 103, Issue 4 https://doi.org/10.1063/1.469740	journal	July 1995
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
On the dynamics of polymer melts: Contribution of Rouse and bending modes Harnau, L.; Winkler, R. G.; Reineker, P. Europhysics Letters (EPL), Vol. 45, Issue 4 https://doi.org/10.1209/epl/i1999-00193-6	journal	February 1999
On two intrinsic length scales in polymer physics: Topological constraints vs. entanglement length Müller, M.; Wittmer, J. P.; Barrat, J. -L Europhysics Letters (EPL), Vol. 52, Issue 4 https://doi.org/10.1209/epl/i2000-00452-6	journal	November 2000
Dynamics of Entangled Polymers: The Three Key Ideas Rubinstein, Michael Series on Directions in Condensed Matter Physics https://doi.org/10.1142/9789814280648_0003	book	July 2009

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Title: Chain Dynamics of Ring and Linear Polyethylene Melts from Molecular Dynamics Simulations

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