(304c) The Dynamics of Inhomogeneous Polymer Nanocomposites: A Dynamic Mean Field Approach
AIChE Annual Meeting
2015 AIChE Annual Meeting Proceedings
Engineering Sciences and Fundamentals
Molecular Simulation and Modeling of Complex Molecules I
Tuesday, November 10, 2015 - 9:10am to 9:30am
Polymer nanocomposites continue to find applications that span many fields from membranes with controlled electronic, optical, and transport properties to the design of emulsions with exceptional stability. Predicting the structure of a polymer nanocomposite is often one of the most challenging aspects of their design, and this challenge is exacerbated by at least two important complicating factors. First, the influence of processing on the structure of the resulting nanocomposite is difficult to predict, and second, many useful composites require the use of an inhomogeneous polymer matrix, such as a phase separated blend or a block copolymer. Often times the thermodynamic equilibrium state is not known, and just as frequently experimental protocols are designed to dial in a particular kinetically trapped state. Recently, we have been working on new field-theoretic simulations techniques to efficiently predict the structure of polymer nanocomposites at equilibrium and in non-equilibrium conditions. I will describe our efforts at predicting the dynamics of polymer nanocomposites using a dynamic mean field theory. Beginning from a classical path integral representation of the dynamics of the system, we derive an efficient scheme for studying the dynamic properties of inhomogeneous polymers and polymer nanocomposites using a mean field approximation. I will show that the thermodynamics are accurately reproduced and that the dynamic properties of block copolymers agree with trends observed in experiments. Finally, I will show our results for the structural and rheological properties of polymer nanocomposites nanoparticles grafted with polymers.