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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.
Resources
5 resources available
-
pyPRISM Documentation
FILE -
pyPRISM Static Tutorial
FILE -
DOI Access to pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials
FILE -
pyPRISM GitHub Repository
GITHUB REPOSITORY -
pyPRISM Live Binder Tutorial
FILE
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "Tyler Martin", "hasEmail": "mailto:tyler.martin@nist.gov" } |
| 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. |
| distribution |
[ { "title": "pyPRISM Documentation", "accessURL": "http://pyprism.readthedocs.io/en/latest/", "description": "Documentation for the pyPRISM Software" }, { "title": "pyPRISM Static Tutorial", "accessURL": "http://pyprism.readthedocs.io/en/latest/tutorial/tutorial.html", "description": "Static tutorial materials for the pyPRISM Software" }, { "title": "DOI Access to pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials", "accessURL": "https://doi.org/10.18434/T4/1500864", "description": "DOI Access to pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials" }, { "title": "pyPRISM GitHub Repository", "format": "GitHub Repository", "accessURL": "https://github.com/usnistgov/pyPRISM", "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." }, { "title": "pyPRISM Live Binder Tutorial", "accessURL": "https://mybinder.org/v2/gh/usnistgov/pyprism/master?filepath=tutorial", "description": "Live, online tutorial materials for the pyPRISM Software" } ] |
| identifier | 6BB8BD4125224EBFE05324570681E8171920 |
| keyword |
[ "Python", "X-ray scattering", "computation", "liquid-state theory", "neutron scattering", "polymer", "polymer nanocomposite", "polymer solution", "software", "theory", "tool" ] |
| landingPage | https://data.nist.gov/od/id/6BB8BD4125224EBFE05324570681E8171920 |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2018-05-08 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://dx.doi.org/10.1021/acs.macromol.8b00011" ] |
| theme |
[ "Chemistry:Chemical thermodynamics and chemical properties", "Chemistry:Theoretical chemistry and modeling", "Materials:Composites", "Materials:Modeling and computational material science", "Materials:Polymers", "Mathematics and Statistics:Numerical methods and software", "Physics:Condensed matter", "Physics:Thermodynamics" ] |
| title | pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials |
