Permanent set of cross-linking networks: Comparison of theory with molecular dynamics simulations

DR Rottach and JG Curro and J Budzien and GS Grest and C Svaneborg and R Everaers, MACROMOLECULES, 39, 5521-5530 (2006).

DOI: 10.1021/ma060767x

The permanent set of cross-linking networks is studied by molecular dynamics. The uniaxial stress for a bead-spring polymer network is investigated as a function of strain and cross-link density history, where cross-links are introduced in unstrained and strained networks. The permanent set is found from the strain of the network after it returns to the state-of-ease where the stress is zero. The permanent set simulations are compared with theory using the independent network hypothesis, together with the various theoretical rubber elasticity theories: affine, phantom, constrained junction, slip-tube, and double- tube models. The slip-tube and double-tube models, which incorporate entanglement effects, are found to be in very good agreement with the simulations.

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