Monte Carlo Simulations on Nanoparticles in Elastomers. Effects of the Particles on the Dimensions of the Polymer Chains and the Mechanical Properties of the Networks
Corresponding Author
James E. Mark
Department of Chemistry and the Polymer Research Center, The University of Cincinnati, Cincinnati, OH 45221-0172, USA
Department of Chemistry and the Polymer Research Center, The University of Cincinnati, Cincinnati, OH 45221-0172, USASearch for more papers by this authorReda Abou-Hussein
Department of Chemistry and the Polymer Research Center, The University of Cincinnati, Cincinnati, OH 45221-0172, USA
Search for more papers by this authorTaner Z. Sen
L. H. Baker Center for Bioinformatics and Biological Statistics, Iowa State University, Ames, IA 50011- 3020, USA
Department of Biochemistry, Biophysics, and Molecular Biology, Iowa State University, Ames, IA 50011, USA
Search for more papers by this authorAndrzej Kloczkowski
Department of Biochemistry, Biophysics, and Molecular Biology, Iowa State University, Ames, IA 50011, USA
Search for more papers by this authorCorresponding Author
James E. Mark
Department of Chemistry and the Polymer Research Center, The University of Cincinnati, Cincinnati, OH 45221-0172, USA
Department of Chemistry and the Polymer Research Center, The University of Cincinnati, Cincinnati, OH 45221-0172, USASearch for more papers by this authorReda Abou-Hussein
Department of Chemistry and the Polymer Research Center, The University of Cincinnati, Cincinnati, OH 45221-0172, USA
Search for more papers by this authorTaner Z. Sen
L. H. Baker Center for Bioinformatics and Biological Statistics, Iowa State University, Ames, IA 50011- 3020, USA
Department of Biochemistry, Biophysics, and Molecular Biology, Iowa State University, Ames, IA 50011, USA
Search for more papers by this authorAndrzej Kloczkowski
Department of Biochemistry, Biophysics, and Molecular Biology, Iowa State University, Ames, IA 50011, USA
Search for more papers by this authorAbstract
Summary: Reinforcement of elastomers is modeled using Monte Carlo simulations on rotational isomeric state chains, to characterize their spatial configurations in the vicinity of filler particles. The resulting filler-perturbed distributions of the chain end-to-end distances are in agreement with experimental results gotten by neutron scattering. The use of these distributions in a standard molecular theory of rubberlike elasticity produces stress-strain isotherms for elongation that are consistent with available experimental results.
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