Simulating Surface Interactions at the Filler-Matrix Interface in Silicone-Matrix Nanocomposites Containing Barium Titanate Nanoparticles

Molecular simulations of surface interactions and filler-matrix interfaces in nanocomposites composed of barium titanate (BTO) nanoparticles and the elastomer polydimethylsiloxane (PDMS) will be explored in this presentation. BTO is a ferroelectric perovskite that has a bulk dielectric constant of up to 7,000. Elastomers containing BTO can be used in energy storage applications such as thin multilayer capacitors and flexible electronics, which have motivated research into these nanocomposites. The physics on the surfaces of BTO nanoparticles and the formation of interfaces between BTO and PDMS could impact the properties and performance of the nanocomposites. However, more sophisticated modeling is needed to (1) better understand the nature and complexity of interfaces formed between BTO and PDMS and (2) investigate the relationships between interfacial properties, nanocomposite properties, and nanoparticle properties. This talk will focus on Density Functional Theory (DFT) computer simulations that have been developed to help comprehensively understand the interfacial phenomena in PDMS-BTO nanocomposites. The surface theory and simulation discussed in this presentation elucidate the interactions between siloxane with BTO. These studies enable the binding energy for each interaction to be calculated, which provides insight into the most favorable configurations of siloxane on BTO. Ultimately, the new knowledge obtained from simulating surface interactions in BTO-PDMS nanocomposites could enable the development of improved materials with enhanced permittivity for electronic devices and energy storage systems.