Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials

Authors

Khatereh Kashmari, Michigan Technological UniversityFollow
Sagar Patil, Michigan Technological UniversityFollow
Josh Kemppainen, Michigan Technological UniversityFollow
Shankara Gowtham, Michigan Technological UniversityFollow
Gregory Odegard, Michigan Technological UniversityFollow

Document Type

Article

Publication Date

4-22-2024

Department

Department of Mechanical Engineering-Engineering Mechanics; Department of Applied Computing

Abstract

Molecular dynamics (MD) simulation is an important tool for predicting thermo-mechanical properties of polymer resins at the nanometer length scale, which is particularly important for efficient computationally driven design of advanced composite materials and structures. Because of the statistical nature of modeling amorphous materials on the nanometer length scale, multiple MD models (replicates) are typically built and simulated for statistical sampling of predicted properties. Larger replicates generally provide higher precision in the predictions but result in higher simulation times. Unfortunately, there is insufficient information in the literature to establish guidelines between MD model size and the resulting precision in predicted thermo-mechanical properties. The objective of this study was to determine the optimal MD model size of epoxy resin to balance efficiency and precision. The results show that an MD model size of 15,000 atoms provides for the fastest simulations without sacrificing precision in the prediction of mass density, elastic properties, strength, and thermal properties of epoxy. The results of this study are important for efficient computational process modeling and integrated computational materials engineering (ICME) for the design of next-generation composite materials for demanding applications.

Publisher's Statement

Copyright © 2024 The Authors. Published by American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acs.jpcb.4c00845

Publication Title

Journal of Physical Chemistry B

Recommended Citation

Kashmari, K., Patil, S., Kemppainen, J., Gowtham, S., & Odegard, G. (2024). Optimal Molecular Dynamics System Size for Increased Precision and Efficiency for Epoxy Materials. Journal of Physical Chemistry B, 128(17), 4255-4265. http://doi.org/10.1021/acs.jpcb.4c00845
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p2/699

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.

Version

Publisher's PDF