Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends
Abstract
Copolymers are commonly used as interface modifiers that allow for the compatibilization of polymer components in a blend. For copolymers to function as a compatibilizer, they must diffuse through the matrix of the blend to the interface between the two blend components. The diffusivity of a copolymer in a blend matrix therefore becomes important in determining good candidates for use as compatibilizers. In this paper, coarse-grained Monte Carlo simulations using the bond fluctuation model modified with an overlap penalty have been developed to study the diffusive behavior of PS/PMMA random copolymers in a PMMA homopolymer blend. The simulations vary the connectivity between different monomers, the thermodynamic interactions between the monomers which manifest within a chain, and between copolymer and homopolymer matrix and define the monomer friction coefficient of each component independently, allowing for the determination of the combined effect of these parameters on copolymer chain diffusion. Finally, the results of this work indicate that PS-r-PMMA copolymer diffusion is not linearly dependent on the copolymer composition on a logarithmic scale, but its diffusion is a balance of the kinetics governed by the dominant motion of the faster styrene monomers and thermodynamics, which are governed by the concentration of styrene monomer withinmore »
- Authors:
-
- Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry
- Inst. Charles Sadron, Strasbourg (France). National Center for Scientific Research (CNRS). Univ. of Strasbourg
- Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- Inst. Charles Sadron, Strasbourg (France)
- OSTI Identifier:
- 1352802
- Alternate Identifier(s):
- OSTI ID: 1361760
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 146; Journal Issue: 5; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Copolymers; Friction; Mean field theory; Interface diffusion; Solubility
Citation Formats
Duranty, Edward R., Baschnagel, Jörg, and Dadmun, Mark. Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends. United States: N. p., 2017.
Web. doi:10.1063/1.4975022.
Duranty, Edward R., Baschnagel, Jörg, & Dadmun, Mark. Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends. United States. https://doi.org/10.1063/1.4975022
Duranty, Edward R., Baschnagel, Jörg, and Dadmun, Mark. Tue .
"Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends". United States. https://doi.org/10.1063/1.4975022. https://www.osti.gov/servlets/purl/1352802.
@article{osti_1352802,
title = {Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends},
author = {Duranty, Edward R. and Baschnagel, Jörg and Dadmun, Mark},
abstractNote = {Copolymers are commonly used as interface modifiers that allow for the compatibilization of polymer components in a blend. For copolymers to function as a compatibilizer, they must diffuse through the matrix of the blend to the interface between the two blend components. The diffusivity of a copolymer in a blend matrix therefore becomes important in determining good candidates for use as compatibilizers. In this paper, coarse-grained Monte Carlo simulations using the bond fluctuation model modified with an overlap penalty have been developed to study the diffusive behavior of PS/PMMA random copolymers in a PMMA homopolymer blend. The simulations vary the connectivity between different monomers, the thermodynamic interactions between the monomers which manifest within a chain, and between copolymer and homopolymer matrix and define the monomer friction coefficient of each component independently, allowing for the determination of the combined effect of these parameters on copolymer chain diffusion. Finally, the results of this work indicate that PS-r-PMMA copolymer diffusion is not linearly dependent on the copolymer composition on a logarithmic scale, but its diffusion is a balance of the kinetics governed by the dominant motion of the faster styrene monomers and thermodynamics, which are governed by the concentration of styrene monomer within a given monomer’s local volume.},
doi = {10.1063/1.4975022},
journal = {Journal of Chemical Physics},
number = 5,
volume = 146,
place = {United States},
year = {Tue Feb 07 00:00:00 EST 2017},
month = {Tue Feb 07 00:00:00 EST 2017}
}
Web of Science
Works referenced in this record:
Interdiffusion and self‐diffusion in polymer mixtures: A Monte Carlo study
journal, February 1991
- Deutsch, H. P.; Binder, K.
- The Journal of Chemical Physics, Vol. 94, Issue 3
Dynamics of polymer solutions and melts. Reptation predictions and scaling of relaxation times
journal, November 1991
- Paul, Wolfgang; Binder, Kurt; Heermann, Dieter W.
- The Journal of Chemical Physics, Vol. 95, Issue 10
Composition and Temperature Dependence of Monomer Friction in Polystyrene/Poly(methyl methacrylate) Matrices
journal, July 2001
- Milhaupt, Jodi M.; Lodge, Timothy P.; Smith, Steven D.
- Macromolecules, Vol. 34, Issue 16
NMR Investigation of Segmental Dynamics in Disordered Styrene−Isoprene Tetrablock Copolymers
journal, October 2003
- He, Yiyong; Lutz, T. R.; Ediger, M. D.
- Macromolecules, Vol. 36, Issue 21
Dynamic Heterogeneity in Miscible Polymer Blends with Stiffness Disparity: Computer Simulations Using the Bond Fluctuation Model
journal, November 2003
- Kamath, Sudesh; Colby, Ralph H.; Kumar, Sanat K.
- Macromolecules, Vol. 36, Issue 22
Copolymerization. I. A Basis for Comparing the Behavior of Monomers in Copolymerization; The Copolymerization of Styrene and Methyl Methacrylate
journal, September 1944
- Mayo, Frank R.; Lewis, Frederick M.
- Journal of the American Chemical Society, Vol. 66, Issue 9
The influence of the cooling rate on the glass transition and the glassy state in three-dimensional dense polymer melts: a Monte Carlo study
journal, March 1993
- Baschnagel, J.; Binder, K.; Wittmann, H. -P
- Journal of Physics: Condensed Matter, Vol. 5, Issue 11
Effect of added block copolymer on the phase-separation kinetics of a polymer blend. 2. Optical microscopic observations
journal, September 1991
- Park, Dong Won; Roe, Ryong Joon
- Macromolecules, Vol. 24, Issue 19
Self-Concentrations and Effective Glass Transition Temperatures in Polymer Blends
journal, July 2000
- Lodge, Timothy P.; McLeish, Thomas C. B.
- Macromolecules, Vol. 33, Issue 14
The effect of copolymer composition on the dynamics of random copolymers in a homopolymer matrix
journal, September 2006
- Kamath, Sudesh Y.; Dadmun, Mark D.
- The Journal of Chemical Physics, Vol. 125, Issue 9
Computer Simulation of Asymmetric Polymer Mixtures
journal, November 1995
- Mueller, M.; Binder, K.
- Macromolecules, Vol. 28, Issue 6
Prediction of Segmental and Global Dynamics in Disordered Styrene−Isoprene Tetrablock Copolymers
journal, December 2003
- He, Yiyong; Lutz, T. R.; Ediger, M. D.
- Macromolecules, Vol. 36, Issue 24
Monte Carlo simulations of polymer dynamics: Recent advances
journal, January 1997
- Binder, K.; Paul, W.
- Journal of Polymer Science Part B: Polymer Physics, Vol. 35, Issue 1
Scale-free center-of-mass displacement correlations in polymer melts without topological constraints and momentum conservation: A bond-fluctuation model study
journal, June 2011
- Wittmer, J. P.; Polińska, P.; Meyer, H.
- The Journal of Chemical Physics, Vol. 134, Issue 23
Static and dynamic properties of two-dimensional polymer melts
journal, January 1990
- Carmesin, I.; Kremer, Kurt
- Journal de Physique, Vol. 51, Issue 10
Compatibilizing effect of random or block copolymer added to binary mixture of homopolymers
journal, November 1985
- Rigby, D.; Lin, J. L.; Roe, R. J.
- Macromolecules, Vol. 18, Issue 11
A finite excluded volume bond-fluctuation model: Static properties of dense polymer melts revisited
journal, January 2009
- Wittmer, J. P.; Cavallo, A.; Kreer, T.
- The Journal of Chemical Physics, Vol. 131, Issue 6
Structural aspects of a three-dimensional lattice model for the glass transition of polymer melts: a Monte Carlo simulation
journal, March 1994
- Baschnagel, Jörg; Binder, Kurt
- Physica A: Statistical Mechanics and its Applications, Vol. 204, Issue 1-4
The Effect of Chain Architecture on the Dynamics of Copolymers in a Homopolymer Matrix: Lattice Monte Carlo Simulations using the Bond-Fluctuation Model
journal, October 2005
- Kamath, Sudesh Y.; Dadmun, Mark D.
- Macromolecular Theory and Simulations, Vol. 14, Issue 8
The Importance of Thermodynamic Interactions on the Dynamics of Multicomponent Polymer Systems Revealed by Examination of the Dynamics of Copolymer/Homopolymer Blends
journal, May 2008
- Kamath, Sudesh Y.; Arlen, Michael J.; Hamilton, William A.
- Macromolecules, Vol. 41, Issue 9