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

Published

June 15, 2018

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

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 December 13, 2024)