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Title: Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends

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 » a given monomer’s local volume.« less
Authors:
 [1] ;  [2] ; ORCiD logo [3]
  1. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry
  2. Inst. Charles Sadron, Strasbourg (France). National Center for Scientific Research (CNRS). Univ. of Strasbourg
  3. 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:
Grant/Contract Number:
AC05-00OR22725
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)
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) (SC-22)
Contributing Orgs:
Inst. Charles Sadron, Strasbourg (France)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Copolymers; Friction; Mean field theory; Interface diffusion; Solubility
OSTI Identifier:
1352802
Alternate Identifier(s):
OSTI ID: 1361760

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., 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. doi:10.1063/1.4975022.
Duranty, Edward R., Baschnagel, Jörg, and Dadmun, Mark. 2017. "Diffusion of copolymers composed of monomers with drastically different friction factors in copolymer/homopolymer blends". United States. doi: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 = {2017},
month = {2}
}