(505b) Theory and Simulation Studies Relating Molecular Features to Morphology in Polymer Nanocomposites
AIChE Annual Meeting
2013 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Plenary Session: Computational Molecular Science and Engineering Forum
Wednesday, November 6, 2013 - 1:10pm to 1:50pm
Polymer nanocomposites are a class of materials that consist of a polymer matrix embedded with nanoscale fillers or additives that enhance the inherent properties of the matrix polymer. Extensive research in the past few decades has established that the spatial arrangement or morphology of the additives in the matrix dictates the macroscopic behavior/properties of the polymer nanocomposite. Therefore to engineer polymer nanocomposites for specific applications with target macroscopic properties (e.g. photovoltaics, photonics, automobile parts) it is important to have design rules that relate molecular features to equilibrium morphology of the composite. This talk will present our integral equation theory and molecular simulation studies focused on understanding how chemical and physical features of the nanoscale additives and polymers affect the equilibrium morphology of the nanocomposite. In the first part of the talk I will present our recent work on composites containing polymer grafted nanoparticles, showing how polydispersity in graft and matrix polymer can be used to stabilize dispersion of the nanoparticles within a polymer matrix. In the second part of the talk I will present our recent work relating conjugated polymer architecture and additive-polymer miscibility to morphologies suitable for organic photovoltaic devices.