Molecular dynamics simulations of polymer networks undergoing sequential cross-linking and scission reactions

D. R. Rottach and J. G. Curro and J. Budzien and G. S. Grest and C. Svaneborg and R. Everaers, Macromolecules, 40, 131-139 (2007).

The effects of sequential cross-linking and scission of polymer networks formed in two states of strain are investigated using molecular dynamics simulations. Two-stage networks are studied in which a network formed in the unstrained state (stage 1) undergoes additional cross-linking in a uniaxially strained state (stage 2). The equilibrium stress is measured before and after removing some or all of the original (stage 1) cross-links. The results are interpreted in terms of a generalized independent network hypothesis. In networks where the first-stage cross-links are subsequently removed, a fraction (quantified by the stress transfer function Phi