Document Type
Article
Publication Date
11-19-2025
Department
Department of Mechanical and Aerospace Engineering; Department of Mechanical Engineering-Engineering Mechanics
Abstract
Predicting the physical and mechanical properties of organic materials from purely chemical understandings remains a significant challenge due to the limitations of conventional force fields in molecular dynamics (MD). In this work, we present a novel reformulation of Class II force fields that integrates Morse bond potentials with newly derived cross-term interactions, explicitly capturing complete bond dissociation while maintaining computational efficiency. This reformulated functional form combines the stability of fixed-bond models with the reactive capabilities of bond-breaking force fields, achieving accurate and robust MD predictions across crystalline, semi-crystalline, and amorphous organic systems. Extensive benchmarking confirms its predictive accuracy and speed, enabling high-throughput structure–property mapping for integrated computational materials engineering. Reparameterization methods have been implemented in the LUNAR software, which provides a user-friendly interface for rapid MD model development and accelerates materials discovery for composite applications.
Publication Title
Npj Computational Materials
Recommended Citation
Kemppainen, J.,
Heinz, H.,
&
Odegard, G. M.
(2025).
Integrating complete bond dissociation in Class II force fields.
Npj Computational Materials,
11, 341.
http://doi.org/10.1038/s41524-025-01838-5
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p2/2145
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Publisher's Statement
Publisher's version of record:
https://doi.org/10.1038/s41524-025-01838-5