Hierarchical modeling of entangled polymers

Ramirez, J., Sukumaran, S. K. and Likhtman, A. E. (2007) Hierarchical modeling of entangled polymers. Macromolecular Symposia, 252 (1). pp. 119-129. ISSN 1022-1360 doi: 10.1002/masy.200750612

Abstract/Summary

We demonstrate that it is possible to link multi-chain molecular dynamics simulations with the tube model using a single chain slip-links model as a bridge. This hierarchical approach allows significant speed up of simulations, permitting us to span the time scales relevant for a comparison with the tube theory. Fitting the mean-square displacement of individual monomers in molecular dynamics simulations with the slip-spring model, we show that it is possible to predict the stress relaxation. Then, we analyze the stress relaxation from slip-spring simulations in the framework of the tube theory. In the absence of constraint release, we establish that the relaxation modulus can be decomposed as the sum of contributions from fast and longitudinal Rouse modes, and tube survival. Finally, we discuss some open questions regarding possible future directions that could be profitable in rendering the tube model quantitative, even for mildly entangled polymers