Skip to main content
U.S. flag

An official website of the United States government

Dot gov

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Https

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

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

Keywords

polymer, nanocomposite, liquid state, theory, materials science, modeling
Created June 15, 2018, Updated April 17, 2020