pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials

Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium
spatial-correlations of liquid-like polymer systems including melts, blends, solutions, block
copolymers, ionomers, liquid crystal forming polymers and nanocomposites. Using PRISM theory,
one can calculate thermodynamic (e.g., second virial coefficients, Flory-Huggins interaction
parameters, potentials of mean force) and structural (eg., pair correlation functions,
structure factors) information for these macromolecular materials. pyPRISM is a Python-based,
open-source framework for conducting PRISM theory calculations. This framework aims to
simplify PRISM-based studies by providing a user-friendly scripting interface for setting up
and numerically solving the PRISM equations. pyPRISM also provides data structures, functions,
and classes that streamline PRISM calculations, allowing pyPRISM to be extended for use in
other tasks such as the coarse-graining of atomistic simulation force-fields or the modeling
of experimental scattering data. The goal of this framework is to reduce the barrier to
correctly and appropriately using PRISM theory and to provide a platform for rapid
calculations of the structure and thermodynamics of polymeric fluids and
nanocomposites.