Accurate predictions of thermoset resin glass transition temperatures from all-atom molecular dynamics simulation

Authors

Gregory Odegard, Michigan Technological UniversityFollow
Sagar Patil, Michigan Technological UniversityFollow
Prashik Gaikwad, Michigan Technological UniversityFollow
Prathamesh Deshpande, Michigan Technological UniversityFollow
Aaron Krieg, Michigan Technological UniversityFollow
Sagar P. Shah, University of Massachusetts Lowell
Aspen Reyes, Florida Agricultural and Mechanical University
Tarik Dickens, Florida Agricultural and Mechanical University
Julia A. King, Michigan Technological UniversityFollow
Marianna Maiaru, University of Massachusetts Lowell

Document Type

Article

Publication Date

9-23-2022

Department

Department of Chemical Engineering; Department of Mechanical Engineering-Engineering Mechanics

Abstract

To enable the design and development of the next generation of high-performance composite materials, there is a need to establish improved computational simulation protocols for accurate and efficient prediction of physical, mechanical, and thermal properties of thermoset resins. This is especially true for the prediction of glass transition temperature (Tg), as there are many discrepancies in the literature regarding simulation protocols and the use of cooling rate correction factors for predicting values using molecular dynamics (MD) simulation. The objectives of this study are to demonstrate accurate prediction the Tg with MD without the use of cooling rate correction factors and to establish the influence of simulated conformational state and heating/cooling cycles on physical, mechanical, and thermal properties predicted with MD. The experimentally-validated MD results indicate that accurate predictions of Tg, elastic modulus, strength, and coefficient of thermal expansion are highly reliant upon establishing MD models with mass densities that match experiment within 2%. The results also indicate the cooling rate correction factors, model building within different conformational states, and the choice of heating/cooling simulation runs do not provide statistically significant differences in the accurate prediction of Tg values, given the typical scatter observed in MD predictions of amorphous polymer properties.

Publisher's Statement

© 2022. Publisher’s version of record: https://doi.org/10.1039/d2sm00851c

Publication Title

Soft Matter

Recommended Citation

Odegard, G., Patil, S., Gaikwad, P., Deshpande, P., Krieg, A., Shah, S., Reyes, A., Dickens, T., King, J. A., & Maiaru, M. (2022). Accurate predictions of thermoset resin glass transition temperatures from all-atom molecular dynamics simulation. Soft Matter(39), 7550-7558. http://doi.org/10.1039/d2sm00851c
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/16465

Creative Commons License

This work is licensed under a Creative Commons Attribution 3.0 License.

Version

Publisher's PDF