Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses

Kumar, Rajeev; Goswami, Monojoy; Sumpter, Bobby G; Novikov, Vladimir; Sokolov, Alexei P

doi:10.1039/c3cp43737j

Title: Effects of backbone rigidity on the local structure and dynamics in polymer melts and glasses

Journal Article · Tue Jan 01 00:00:00 EST 2013 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c3cp43737j· OSTI ID:1072146

Kumar, Rajeev ^[1]; Goswami, Monojoy ^[1]; Sumpter, Bobby G ^[1]; Novikov, Vladimir ^[1]; Sokolov, Alexei P ^[1]

ORNL

Frustration in chain packing has been proposed to play an important role in thermodynamic and dynamic properties of polymeric melts and glasses. Based on a quantitative analysis using Voronoi tessellations and large scale molecular dynamics simulations of flexible and semi-flexible polymers, we demonstrate that the rigid polymer chains have higher averaged Voronoi polyhedral volumes and significantly wider distribution of the volume due to frustration in the chain packing. Using these results, we discuss the advantage of the rigid polymers for possible enhancement of transport properties, e.g. for enhancing ionic conductivity in solid polymer electrolytes.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences (NCCS)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: DE-AC05-00OR22725

OSTI ID:: 1072146

Journal Information:: Physical Chemistry Chemical Physics. PCCP (Print), Vol. 15, Issue 13; ISSN 1463-9076

Country of Publication:: United States

Language:: English

References (49)

Conjugated Polymer Photovoltaic Cells Coakley, Kevin M.; McGehee, Michael D. Chemistry of Materials, Vol. 16, Issue 23, p. 4533-4542 https://doi.org/10.1021/cm049654n	journal	November 2004
Ultrathin Planar Graphene Supercapacitors Yoo, Jung Joon; Balakrishnan, Kaushik; Huang, Jingsong Nano Letters, Vol. 11, Issue 4 https://doi.org/10.1021/nl200225j	journal	April 2011
Recent Development of Polymer Electrolyte Membranes for Fuel Cells Zhang, Hongwei; Shen, Pei Kang Chemical Reviews, Vol. 112, Issue 5 https://doi.org/10.1021/cr200035s	journal	February 2012
Block copolymers in tomorrow's plastics Ruzette, Anne-Valérie; Leibler, Ludwik Nature Materials, Vol. 4, Issue 1 https://doi.org/10.1038/nmat1295	journal	January 2005
Nanocomposites: Structure, Phase Behavior, and Properties Kumar, Sanat K.; Krishnamoorti, Ramanan Annual Review of Chemical and Biomolecular Engineering, Vol. 1, Issue 1 https://doi.org/10.1146/annurev-chembioeng-073009-100856	journal	June 2010
Decoupling Ionic Conductivity from Structural Relaxation: A Way to Solid Polymer Electrolytes? Agapov, A. L.; Sokolov, A. P. Macromolecules, Vol. 44, Issue 11 https://doi.org/10.1021/ma2001096	journal	June 2011
Decoupling of Ionic Transport from Segmental Relaxation in Polymer Electrolytes Wang, Yangyang; Agapov, Alexander L.; Fan, Fei Physical Review Letters, Vol. 108, Issue 8 https://doi.org/10.1103/PhysRevLett.108.088303	journal	February 2012
Chemical structure and intermolecular cooperativity: dielectric relaxation results Ngai, K. L.; Roland, C. M. Macromolecules, Vol. 26, Issue 25 https://doi.org/10.1021/ma00077a019	journal	December 1993
Fragility of Glass-Forming Polymer Liquids ^† Dudowicz, Jacek; Freed, Karl F.; Douglas, Jack F. The Journal of Physical Chemistry B, Vol. 109, Issue 45 https://doi.org/10.1021/jp053693k	journal	November 2005
Resolving the Mystery of the Chain Friction Mechanism in Polymer Liquids Sokolov, Alexei P.; Schweizer, Kenneth S. Physical Review Letters, Vol. 102, Issue 24 https://doi.org/10.1103/PhysRevLett.102.248301	journal	June 2009
Application of the entropy theory of glass formation to poly(α-olefins) Stukalin, Evgeny B.; Douglas, Jack F.; Freed, Karl F. The Journal of Chemical Physics, Vol. 131, Issue 11 https://doi.org/10.1063/1.3216109	journal	September 2009
Relationship between Ionic Mobility and Segmental Mobility in Polymers in the Liquid State Sasabe, Hiroyuki; Saito, Shogo Polymer Journal, Vol. 3, Issue 5 https://doi.org/10.1295/polymj.3.624	journal	September 1972
Highly Conductive Polymer Electrolytes Containing Rigid Polymers Wei, Xiangyun; Shriver, Duward F. Chemistry of Materials, Vol. 10, Issue 9 https://doi.org/10.1021/cm980170z	journal	September 1998
Ion Transport in Glassy Polymer Electrolytes Imrie, C. T.; Ingram, M. D.; McHattie, G. S. The Journal of Physical Chemistry B, Vol. 103, Issue 20 https://doi.org/10.1021/jp983968e	journal	May 1999
Role of Chemical Structure in Fragility of Polymers: A Qualitative Picture Kunal, Kumar; Robertson, Christopher G.; Pawlus, Sebastian Macromolecules, Vol. 41, Issue 19, p. 7232-7238 https://doi.org/10.1021/ma801155c	journal	October 2008
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
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
Glass transition of polymer melts: test of theoretical concepts by computer simulation Binder, Kurt; Baschnagel, Jörg; Paul, Wolfgang Progress in Polymer Science, Vol. 28, Issue 1 https://doi.org/10.1016/S0079-6700(02)00030-8	journal	January 2003
Molecular dynamics simulations of glassy polymers Barrat, Jean-Louis; Baschnagel, Jörg; Lyulin, Alexey Soft Matter, Vol. 6, Issue 15 https://doi.org/10.1039/b927044b	journal	January 2010
Role of local structure on motions on the potential energy landscape for a model supercooled polymer Jain, Tushar S.; de Pablo, Juan J. The Journal of Chemical Physics, Vol. 122, Issue 17 https://doi.org/10.1063/1.1888505	journal	May 2005
Strain hardening of polymer glasses: Entanglements, energetics, and plasticity Hoy, Robert S.; Robbins, Mark O. Physical Review E, Vol. 77, Issue 3 https://doi.org/10.1103/PhysRevE.77.031801	journal	March 2008
Molecular dynamics simulation of polymer liquid and glass. 4. Free-volume distribution Rigby, D.; Roe, R. J. Macromolecules, Vol. 23, Issue 26 https://doi.org/10.1021/ma00228a002	journal	December 1990
Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene Greenfield, Michael L.; Theodorou, Doros N. Macromolecules, Vol. 26, Issue 20 https://doi.org/10.1021/ma00072a026	journal	September 1993
What Do We Learn from the Local Geometry of Glass-Forming Liquids? Starr, Francis W.; Sastry, Srikanth; Douglas, Jack F. Physical Review Letters, Vol. 89, Issue 12 https://doi.org/10.1103/PhysRevLett.89.125501	journal	August 2002
Free volume properties of a linear soft polymer: A computer simulation study Sega, Marcello; Jedlovszky, Pál; Medvedev, Nikolai N. The Journal of Chemical Physics, Vol. 121, Issue 5 https://doi.org/10.1063/1.1763840	journal	August 2004
Voronoi cell volume distribution and configurational entropy of hard-spheres Senthil Kumar, V.; Kumaran, V. The Journal of Chemical Physics, Vol. 123, Issue 11 https://doi.org/10.1063/1.2011390	journal	September 2005
Analysis of granular flow in a pebble-bed nuclear reactor Rycroft, Chris H.; Grest, Gary S.; Landry, James W. Physical Review E, Vol. 74, Issue 2 https://doi.org/10.1103/PhysRevE.74.021306	journal	August 2006
Poissonian and non-Poissonian Voronoi diagrams with application to the aggregation of molecules Zaninetti, L. Physics Letters A, Vol. 373, Issue 36 https://doi.org/10.1016/j.physleta.2009.07.010	journal	August 2009
Structure of void space in polymer solutions Sung, Bong June; Yethiraj, Arun Physical Review E, Vol. 81, Issue 3 https://doi.org/10.1103/PhysRevE.81.031801	journal	March 2010
Thermodynamic scaling of the viscosity of van der Waals, H-bonded, and ionic liquids Roland, C. M.; Bair, S.; Casalini, R. The Journal of Chemical Physics, Vol. 125, Issue 12 https://doi.org/10.1063/1.2346679	journal	September 2006
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
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
Molecular dynamics simulation of polymer liquid and glass. I. Glass transition Rigby, David; Roe, Ryong‐Joon The Journal of Chemical Physics, Vol. 87, Issue 12 https://doi.org/10.1063/1.453321	journal	December 1987
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
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
The Glass Transition Temperature of Polymer Melts ^† Dudowicz, Jacek; Freed, Karl F.; Douglas, Jack F. The Journal of Physical Chemistry B, Vol. 109, Issue 45 https://doi.org/10.1021/jp0523266	journal	November 2005
Liquid-glass transition, a free-volume approach Cohen, Morrel H.; Grest, G. S. Physical Review B, Vol. 20, Issue 3 https://doi.org/10.1103/PhysRevB.20.1077	journal	August 1979
Information Theory and Statistical Mechanics Jaynes, E. T. Physical Review, Vol. 106, Issue 4 https://doi.org/10.1103/PhysRev.106.620	journal	May 1957
Free volume distributions in amorphous polymers Chow, T. S. Macromolecular Theory and Simulations, Vol. 4, Issue 3 https://doi.org/10.1002/mats.1995.040040301	journal	May 1995
Origin of the Vogel–Fulcher–Tammann law in glass-forming materials: the α–β bifurcation Rault, Jacques Journal of Non-Crystalline Solids, Vol. 271, Issue 3 https://doi.org/10.1016/S0022-3093(00)00099-5	journal	July 2000
Why many polymers are so fragile Sokolov, A. P.; Novikov, V. N.; Ding, Y. Journal of Physics: Condensed Matter, Vol. 19, Issue 20 https://doi.org/10.1088/0953-8984/19/20/205116	journal	April 2007
Formation of Glasses from Liquids and Biopolymers Angell, C. A. Science, Vol. 267, Issue 5206 https://doi.org/10.1126/science.267.5206.1924	journal	March 1995
Synthesis and Properties of Indan-Based Polyacetylenes That Feature the Highest Gas Permeability among All the Existing Polymers Hu, Yanming; Shiotsuki, Masashi; Sanda, Fumio Macromolecules, Vol. 41, Issue 22 https://doi.org/10.1021/ma801845g	journal	November 2008
Chain dynamics in nonentangled polymer melts: A first-principle approach for the role of intramolecular barriers Bernabei, Marco; Moreno, Angel J.; Zaccarelli, Emanuela Soft Matter, Vol. 7, Issue 4 https://doi.org/10.1039/c0sm00861c	journal	January 2011
Positron annihilation spectroscopy for chemical analysis: A novel probe for microstructural analysis of polymers Jean, Y. C. Microchemical Journal, Vol. 42, Issue 1 https://doi.org/10.1016/0026-265X(90)90027-3	journal	August 1990
Free Volume and Tacticity in Polystyrenes Dammert, Ritva M.; Maunu, Sirkka L.; Maurer, Frans H. J. Macromolecules, Vol. 32, Issue 6 https://doi.org/10.1021/ma971682m	journal	March 1999
Free Volume Distribution in Monodisperse and Polydisperse Poly(methyl methacrylate) Samples Süvegh, K.; Klapper, M.; Domján, A. Macromolecules, Vol. 32, Issue 4 https://doi.org/10.1021/ma971836y	journal	February 1999
Comparison of simulated and measured free volume distributions in polymers Süvegh, K.; Klapper, M.; Domján, A. Radiation Physics and Chemistry, Vol. 58, Issue 5-6 https://doi.org/10.1016/S0969-806X(00)00214-0	journal	June 2000
Positronium annihilation data and actual free-volume distribution in polymers Shantarovich, V. P.; Suzuki, T.; Yampol’skii, Yu. P. High Energy Chemistry, Vol. 41, Issue 5 https://doi.org/10.1134/S0018143907050128	journal	September 2007

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