(220h) Using Advanced Field-Based Approaches to Predict Polymer Nanocomposite Phase Behavior
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, October 29, 2018 - 5:15pm-5:30pm
The considerable parameter space associated with polymer nanocomposites (PNCs) requires efficient theoretical and simulation methods to understand their assembly and guide experiments. Typical PNC modeling approaches are limited by their computational expense or use of critical approximations. Here we describe the development of field-based approaches in modeling PNCs and demonstrate their efficacy in efficiently modeling a large parameter space with few approximations. The exciting advances of these field-based approaches have led to a description of large scale phase behavior, including phase diagrams, for an array of polymer nanocomposite systems. These systems include grafted nanoparticles in a polymer melt and the assembly of mixed brush nanoparticles in solution. In particular, we find the introduction of thermal fluctuations and non-uniform grafting sites on the surface of the nanoparticles have a significant impact on the overall phase behavior of these systems. Finally, we further show the versatility of these methods to other PNC systems and provide comparisons with experimental results.