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PUBLICATIONS

Design and Implementation of pyPRISM: A Polymer Liquid-State Theory Framework

Published

Author(s)

Tyler B. Martin, Thomas E. Gartner, Ronald L. Jones, Chad R. Snyder, Arthi Jayaraman

Abstract

Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial- correlations, thermodynamics, and structure of liquid- like polymer systems and macromolecular materials. Here, we describe the code structure, implementation, and usage of a Python-based, open-source framework, pyPRISM, for conducting PRISM theory calculations. pyPRISM pro- vides data structures, functions, and classes that streamline predictive PRISM calculations and can 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 providing 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.
Proceedings Title
PROC. OF THE 17th PYTHON IN SCIENCE CONF. (SCIPY 2018)
Conference Dates
July 9-13, 2018
Conference Location
Austin, TX
Conference Title
SciPy 2018
Pub Type
Conferences

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Keywords

polymer, nanocomposite, liquid state, theory, materials science, modeling
Theoretical chemistry and modeling, Polymers, Modeling and simulation research and Modeling and computational material science

Citation

Martin, T. , Gartner, T. , Jones, R. , Snyder, C. and Jayaraman, A. (2018), Design and Implementation of pyPRISM: A Polymer Liquid-State Theory Framework, PROC. OF THE 17th PYTHON IN SCIENCE CONF. (SCIPY 2018), Austin, TX, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925860 (Accessed April 26, 2024)

Created June 15, 2018, Updated April 17, 2020