Multiscale Simulation of Polymer Nanocomposites

Professor Ganesan's theoretical and computationally based research program aims at elucidating the fundamental mechanisms underlying the design of novel advanced materials. Polymer nanocomposites are materials synthesized by adding anisotropic filler particles to polymeric matrices. The materials exhibit favorable properties in terms of elastic modulus, fire retardance, gas permeability, and overall response to stresses. Ganesan seeks to understand how small amounts of filler can have such large impact on the material properties.

The filler particles are of nanometer dimensions, but the polymers must be modeled at their monomeric molecular dimensions, which are in Angstroms (tenths of a nanometer). The disparate length scales dictate a multiscale simulation approach. Ganesan and his group have developed an approach that combines molecular dynamics simulation of the filler particles with a coarse-grained, dissipative particle dynamics representation of the polymers. Their simulations require extensive computational resources, and they use the Lonestar machine at TACC to obtain good statistics from multiple simulations. Ganesan shares the group's research with synthetic chemists, materials scientists, and chemical engineers, also at UT Austin, who pursue laboratory synthesis and applications of polymeric nanocomposites.