We present nonequilibrium dissipative particle dynamics (DPD) simulations of cross-linked elastomers containing solid filler particles at 30% volume fraction. We study systematically the effect of the morphology (dispersed or aggregated particles) and of the effective particle–particle interactions. In addition, we have experimented by replacing the standard harmonic DPD bonds with other potential functions, conceived to deal with the finite extensibility of the polymer chains and the possibility of a slow equilibrium between strongly and weakly adsorbed chains at the rubber-filler interface. The simulation results shed some light on the basic mechanisms of rubber reinforcement, including the nonlinearity and history dependence commonly known as “Payne effect” and “Mullins effect.”
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7 February 2011
Research Article|
February 01 2011
Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity
Guido Raos;
Guido Raos
a)
Dipartimento di Chimica,
Materiali e Ingegneria Chimica “G. Natta”
, Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy
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Mosè Casalegno
Mosè Casalegno
Dipartimento di Chimica,
Materiali e Ingegneria Chimica “G. Natta”
, Politecnico di Milano, Via L. Mancinelli 7, 20131 Milano, Italy
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a)
Author to whom correspondence should be addressed. Electronic mail: guido.raos@polimi.it. Telephone: +39-02-2399-3051.
J. Chem. Phys. 134, 054902 (2011)
Article history
Received:
November 09 2010
Accepted:
December 20 2010
Citation
Guido Raos, Mosè Casalegno; Nonequilibrium simulations of filled polymer networks: Searching for the origins of reinforcement and nonlinearity. J. Chem. Phys. 7 February 2011; 134 (5): 054902. https://doi.org/10.1063/1.3537971
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