Title: A Multi-Scale Framework to Determine Effects of Moisture and Temperature on Composite Parts using Molecular Dynamics and Finite-Element Methods

Authors: "David A. Nicholson, Linqi Zhuang, Manav Bhati, Jimmy He, Andrea R. Browning, Adarsh K. Chaurasia"

DOI: 10.33599/nasampe/c.24.0232

Abstract: Computational approaches help to improve the efficiency of materials product design by understanding the viability of a candidate material without requiring experimentation or testing. Herein, we describe a multiscale simulation framework for understanding how a material’s properties change as a result of its environment using molecular-level models, and then utilizing those properties to determine how composite materials behave using finite-element models. We applied this framework to assess the effects of moisture and temperature and on a model system based on Hexcel Hexply 8552. Using molecular dynamics (MD), along with specialized tools to model crosslinking and moisture uptake, atomistic systems were created and simulated at varying temperatures (hot, room and cold) and varying moisture content at high temperature (dry and wet). At each condition, elastic moduli were determined using dedicated workflows. These condition-dependent moduli were then incorporated into representative volume element (RVE) models for a unidirectional (UD) prepreg fabric. An uncertainty analysis was performed to account for microstructural variations in carbon fiber content and alignment. The uncertainty analysis revealed that we were able to predict orthotropic materials properties with an accuracy similar to systematic experimental characterization for Hexcel Hexply 8552 and they lie within the range of variation obtained at room temperature. In addition, a high sensitivity of the transverse and shear moduli to the matrix uncertainty was observed, as would be expected for lamina properties. Effective elastic properties were further upscaled through composite layup modeling into a sub-component level model of a racecar nose. The multiscale solution methodology revealed changes in the structural response of the part that are expected to occur at varying temperature and humidity conditions.

References: 1. National Research Council. Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security. Washington, DC: The National Academies Press, 2008. https://doi.org/10.17226/12199. 2. Ballout, W., Coulon, B., Janssens, Y.-A., Van Velthem, P., Sclavons, M., Magnin, D., Pardoen, T. & Bailly, C., “Quantitative Characterization of Interdiffusion at the Resin–Resin and Resin–Prepreg Interphases of Epoxy Systems Processed by Model SQ-RTM.” Polymer Engineering & Science 56 (2016): 1061–1069. https://doi.org/10.1002/pen.24338. 3. Oliveira, L., Hitchcock, D., Behlow, H., Podila, R., Skove, M. J., Serkiz, S. M. & Rao, A. M., “Second- and Third-Order Elastic Constants of Filaments of HexTow® IM7 Carbon Fiber.” Journal of Materials Engineering and Performance 23 (2014): 685–692. https://doi.org/10.1007/s11665-013-0826-2. 4. Gongadze, E., Dighton, C., Nash, G., Moss, M., Hemingway, B., Belnoue, J. P.-H. & Hallett, S. R., “Thickness Control of Autoclave-Molded Composite Laminates.” Journal of Manufacturing Science and Engineering 145 (2023): 91006. https://doi.org/10.1115/1.4062581. 5. Sebaey, T. A., Bouhrara, M. & O’Dowd, N., “Fibre Alignment and Void Assessment in Thermoplastic Carbon Fibre Reinforced Polymers Manufactured by Automated Tape Placement.” Polymers 13 (2021). https://doi.org/10.3390/polym13030473. 6. Hexcel Corporation, “HexPly® 8552 EU Data Sheet” (2023). Accessed: May 8, 2024. <https://www.hexcel.com/user_area/content_media/raw/HexPly_8552_eu_DataSheet(1).pdf> 7. Sanders, J., Estridge, C. E., Jackson, M. B., Mustard, T. J. L., Tucker, S. J., Giesen, D. J., Christensen, S., Browning, A. & Halls, M. D., “Computational Method for Simulating Thermoset Polymer Curing and Prediction of Thermophysical Properties.” ChemRxiv (2020). https://doi.org/10.26434/chemrxiv.12453989.v1 8. Mustard, T. J. L., Afzal, M. A. F., Sanders, J. M., Kwak, H. S., Christensen, S., Browning, A. & Halls, M. D., “Multiscale Modeling of Polymers: Leveraging Reaction Kinetics for Structure Morphology and Property Prediction.” SAMPE neXus Proceedings. Virtual Event. June 29 – July 1, 2021. 9. Moore, L. M. J., Redeker, N. D., Browning, A. R., Sanders, J. M. & Ghiassi, K. B., “Polycyanurates via Molecular Dynamics: In Situ Crosslinking from Di(Cyanate Ester) Resins and Model Validation Through Comparison to Experiment.” Macromolecules 54 (2021): 6275–6284. https://doi.org/10.1021/acs.macromol.1c00207. 10. Schrödinger Release 2023-4: Materials Science Suite, Schrödinger, LLC, New York, NY, 2023.

Conference: CAMX 2024 | San Diego CA

Publication Date: 2024/9/9

SKU: TP24-0000000232

Pages: 11

Price: $22.00