Polymer reference interaction site model (PRISM) theory describes the correlations of liquid-like polymer systems including melts, blends, solutions, and composites. Using PRISM theory, one can calculate thermodynamic (second virial coefficient, interaction parameters, potential of mean force) and structural (pair correlation functions, structure factor) descriptors with either little to no use of mean-field assumptions. Unlike computationally expensive molecular dynamics or Monte Carlo simulations, PRISM theory can be numerically solved in seconds or minutes and doesn’t suffer from finite-size effects. Here, we present a Python-based, open-source framework for conducting PRISM theory calculations: typyPRISM aims to simplify PRISM-based studies by providing a simplified scripting interface for numerically solving the PRISM equations. typyPRISM also provides data structures that simplify PRISM calculations which allows it to be extended for use in non-prediction tasks such as for coarse-graining of atomistic simulation force-fields or the modeling of experimental scattering data. The goal of providing this framework is to reduce the barrier to accurately using PRISM theory for experts and non-experts alike and provide a platform for future PRISM and liquid-state theory innovations.
3 years, 8 months ago passed