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

    Metadata Updated: September 30, 2025

    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.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://dx.doi.org/10.1021/acs.macromol.8b00011

    Dates

    Metadata Created Date November 12, 2020
    Metadata Updated Date September 30, 2025
    Data Update Frequency irregular

    Metadata Source

    Harvested from Commerce Non Spatial Data.json Harvest Source

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date November 12, 2020
    Metadata Updated Date September 30, 2025
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier 6BB8BD4125224EBFE05324570681E8171920
    Language en
    Data Last Modified 2018-05-08
    Category 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
    Public Access Level public
    Data Update Frequency irregular
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/catalog.jsonld
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id bc8a2b7c-c709-4a4f-aa4e-11176d51d486
    Harvest Source Id bce99b55-29c1-47be-b214-b8e71e9180b1
    Harvest Source Title Commerce Non Spatial Data.json Harvest Source
    Homepage URL https://data.nist.gov/od/id/6BB8BD4125224EBFE05324570681E8171920
    License https://www.nist.gov/open/license
    Program Code 006:045
    Related Documents https://dx.doi.org/10.1021/acs.macromol.8b00011
    Source Datajson Identifier True
    Source Hash d72d2a635f72cc93e28bd152b93b874773416b04302ee0447025f3c051bf643f
    Source Schema Version 1.1

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