Public Data Resource

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

Contact: Tyler Martin..
Identifier: doi:10.18434/T4/1500864
Version: 1.0

Description

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.
Research Topics: Physics:Thermodynamics, Physics:Condensed matter, Chemistry:Chemical thermodynamics and chemical properties, Materials:Composites, Materials:Modeling and computational material science, Mathematics and Statistics:Numerical methods and software, Materials:Polymers, Chemistry:Theoretical chemistry and modeling    
Subject Keywords: polymer, theory, liquid-state theory, Python, polymer nanocomposite, polymer solution, X-ray scattering, neutron scattering, software, tool, computation    

Data Access

These data are public.
Data and related material can be found at the following locations:
  pyPRISM GitHub Repository
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.
  pyPRISM Documentation
Documentation for the pyPRISM Software
  pyPRISM Static Tutorial
Static tutorial materials for the pyPRISM Software
  pyPRISM Live Binder Tutorial
Live, online tutorial materials for the pyPRISM Software

About This Dataset

Version: 1.0
Cite this dataset
Tyler Martin (2018), pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials, National Institute of Standards and Technology, https://doi.org/10.18434/T4/1500864 (Accessed 2024-04-21)
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