PRISM Theory as an Accessible Model for Neutron and X-ray Scattering Experiments of Liquid-Like Polymer Systems

Polymer Reference Interaction Site Model (PRISM) theory is able to predict the structure and thermodynamics of a wide range of liquid-like polymer systems including polymer melts, blends, solutions, polyelectrolytes, and nanocomposites. Using single-molecule, intra-molecular correlations as input, past studies have used PRISM to model the experimental scattering data of concentrated solutions and melts, including data from small-angle neutron scattering (SANS), small-angle X-ray scattering (SAXS), and wide-angle X-ray scattering experiments (WAXS). Despite its utility in these studies, PRISM theory has remained inaccessible to many scientists seeking to extract thermodynamic and structural information from their scattering data of liquid-like polymer systems. Recently, we have released a computational tool called pyPRISM which aims to reduce the barrier to accessing PRISM theory and allow users to calculate structure factors and total scattering intensities from single-molecule scattering functions. In this talk, we will discuss the features and limitations of using PRISM theory as a scattering model by highlighting our efforts in using pyPRISM to create new models for the scattering of several systems including worm-like micelles, monoclonal antibodies, and bottlebrush polymers.