Polymers: Dendrimers-Network-Electrolye-NLO

Our group has been a leader in building realistic models of polymers using force fields based upon quantum chemical calculations. We have carried out large-scale molecular dynamics simulations of these systems to elucidate fundamental materials properties, using the molecular simulation technology described above. Highlights are the first simulations of the Tomalia dendrimers, the Percec dendritic system and the Frechet systems. We also carried out the first simulations on polyethylene and nylon. Later we carried out the first realistic simulations on the Nafion electrolyte for fuel cells. More recent work is on PEO polymer electrolytes for Li batteries. Along the way, we developed efficient methodologies to predict the structures of amorphous polymers using thermal and volume quenching and finally scaled effective solvent (SES) methodology. We extended these ideas to network polymers and nonlinear optical materials.