Multiscale Modeling for the Design of Autonomic Healing Structural Composite Materials (MEANS)
Abstract
We developed a suite of molecular-scale simulation tools, which includes all-atom MD simulations and coarse-graining procedures to interface with CVFE calculations at the continuum level. Polymerization reaction mechanisms and rates are identified in all-atom simulations. A first coarse-graining procedure consists of eliminating atoms that are unimportant for the mechanical properties of the structure. In a second coarse-graining procedure representation of monomers is simplified to spherically symmetric particles. This allows one to generate large-scale realistic polymer networks and predict the mechanical properties of polymer structures with specific chemistries. This computational approach was validated by studying polymerization of DCPD under strain. Conclusions are: (i) the numerical acceleration of the reaction and transport processes does not alter the network structure; (ii) the mechanical properties are independent of the catalyst concentration and reaction rates; (iii) reproducing the underlying reaction mechanisms correctly at the molecular level is essential to generating realistic network structures and predicting materials properties.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 25, 2006
- Accession Number
- ADA462805
Entities
People
- John Kieffer
Organizations
- University of Michigan