Tyler B. Martin
National Institute of Standards and Technology

Thomas E. Gartner III
Chemical and Biomolecular Engineering, University of Delaware

Ronald L. Jones
National Institute of Standards and Technology

Chad R. Snyder
National Institute of Standards and Technology

Arthi Jayaraman
Chemical and Biomolecular Engineering, University of Delaware
Materials Science and Engineering, University of Delaware

Video: https://youtu.be/MYw-pmz02p0

Abstract

In this work, we describe the code structure, implementation, and usage of a Python-based, open-source framework, pyPRISM, for conducting polymer liquid-state theory calculations. Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations, thermodynamics, and structure of liquid-like polymer systems and macromolecular materials. pyPRISM provides data structures, functions, and classes that streamline predictive PRISM calculations and can be extended for 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 polymer nanocomposites.

Keywords

polymer, materials science, modeling, theory

DOI

10.25080/Majora-4af1f417-013

Bibtex entry

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Copyright © 2018 Tyler B. Martin et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.