Title: Enhancing and Broadening the Applicability of Polymer Field Theory Simulations

Abstract

Polymeric materials are used in a wide range of applications, such as paints, coatings, adhesives, and pharmaceuticals, with their mesoscopic structure playing a critical role in determining material properties. The design space for polymeric formulations is vast, making it challenging to explore through experimentation alone. Thus, theoretical and computational methods are essential for guiding this exploration, helping to identify the most promising regions of the design space. Polymer field theories offer a powerful framework for studying polymeric materials and can be applied computationally to provide structural insights. 

This talk is focused on recent developments we have made to broaden the applicability of polymer field theories. First, we present a method that extends the field theory framework to investigate the realistic dynamical behavior of multi-component and multi-species systems by incorporating thermal stochastic effects. We discuss the validity of the method and present investigations that highlight the role of thermal fluctuations in coarsening phenomena. 

Second, we address the challenge of parameterizing molecular field theories, which requires determining the Flory-Huggins (ꭓ) parameters. These parameters are crucial for describing the miscibility between two species. Current experimental techniques for determining ꭓ do not scale well with an increasing number of species. In response, we present methodologies that leverage data commonly collected during formulation design cycles to estimate the ꭓ parameters more efficiently. These advancements in extending the applicability of polymer field theories offer powerful tools for formulation design.