NANOCOMP: Integrated Hybrid Computational and Experimental Design and Processing of Polymer Nanocomposites

Case Western Reserve University, Cleveland OH

Investigators

Abstract

The main objective of this grant is to develop an integrated hybrid computational and experimental methodology of polymer nanocomposite processing, with a view to enable the development of materials with tailored functional structure and properties. Thermoplastic polymer nanocomposites are among the most promising new-generation materials, with potential high thermal and electrical conductivities, mechanical performance and improved barrier properties. In order to fulfill their promised potential, however, existing gaps in the understanding of their structure development upon processing and the corresponding relationships with the final product properties still need to be overcome. Experimentally, this research will be based on the capability to follow the morphology and rheological evolution of the materials upon processing inside the extruder by means of a novel sample collecting device that allows small sample quantities to be collected at any point along the extruder barrel, in addition to an on-line rotational rheometer. Computationally, this research will focus on the development of Stokesian Dynamics and Dissipative Particle Dynamics software codes that can simulate accurately the rheological and structural properties of nanoparticle dispersions in complex materials under flow, in real process environments. If successful, it is expected that this research will allow the prediction of the final state of dispersion and orientation of thermoplastic polymer nanocomposites for real polymer compounding sequences as a function of flow conditions and nanoparticle characteristics. Also, it will provide the capability to not only produce parts with better overall properties, but also with differential mechanical, thermal, electrical or magnetic properties along their cross section or surface, i.e., to solve the inverse engineering problem of what material architecture and processing conditions should be applied to each section of the part to yield the final desired properties. Potential long-term applications of these parts include, among others, electromagnetic shielding, differential stealth characteristics, improved ballistics and lightweight composite structures.