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

    Metadata Updated: July 29, 2022

    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 March 11, 2021
    Metadata Updated Date July 29, 2022
    Data Update Frequency irregular

    Metadata Source

    Harvested from NIST

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date March 11, 2021
    Metadata Updated Date July 29, 2022
    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/data.json
    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 38293211-75f6-4769-bf96-46330a1cf7d6
    Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
    Harvest Source Title NIST
    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 706fc37dab933ae8cedb32665d5093a45f197d38
    Source Schema Version 1.1

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