Modeling Polymers Containing Rod-Like Fillers: From Morphology to Mechanical Behavior
Abstract
Using theory and simulation, our goal was to: * Determine the morphology of mixtures of nanoscopic rods and polymers * Establish routes for driving nanoscopic spheres to self-assemble into rod-like or percolating structures within the polymers * Predict the macroscopic properties of the reinforced polymers In order to carry out these studies, we employed hybrid models that we recently developed to investigate both the dynamic and equilibrium properties of nanocomposites. Our CH/BD" model integrates a Cahn-Hilliard (CH) theory for binary blends with a Brownian dynamics (BD) simulation for nanoparticles to capture the structural evolution of the mixture. Our "SCE/DET" combines a self-consistent field theory (SCFT) for diblock copolymers and density functional theory (DFT) for particles to generate the equilibrium morphology of the system. The structural information that we obtained from the CH/BD and SCF/DFT studies was then used to compute the mechanical, electrical or optical properties of the composite. In this manner, we could meet our goal of not only charactering the structure of the mixture but also, determining the macroscopic properties of those specific materials. Such studies are vital for establishing fundamental structure-property relationships for nanocomposites.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 18, 2004
- Accession Number
- ADA427553
Entities
People
- Anna C. Balazs
- David Jasnow
Organizations
- University of Pittsburgh