Tailoring strength and toughness of ternary adhesives by relating their structure and properties: Insights from reactive coarse-grained MD
Ries M, Giuntoli A (2027)
Publication Type: Journal article
Publication year: 2027
Journal
Book Volume: 218
Article Number: 106846
DOI: 10.1016/j.jmps.2026.106846
Abstract
Structural adhesive joints are essential for bonding dissimilar materials, offering a superior strength-to-weight ratio over conventional fastening methods. Despite their widespread industrial use, a comprehensive understanding necessary to unlock their full potential is lacking. This gap stems from the high complexity of commercial adhesives and the adherends’ intricate influence on the adhesive’s curing process, which alters nanostructure and mechanical properties. Notably, the specific effects of compositional complexity are seldom addressed in the literature. We present a molecular dynamics model for a ternary adhesive (DGEBA resin with PACM and Jeffamine hardeners) capturing key aspects of real adhesives. We show how resin/hardener ratios and hardener composition affect joint structure, dynamics, and mechanical properties, focusing on the interphase region. Thermodynamically driven segregation occurs: Jeffamine agglomerates at the adherend surface, followed by a DGEBA-rich region. This segregation produces an interphase with locally varying curing, controlled by the resin-to-hardener ratio. Segregation alters local molecular dynamics, with the Debye-Waller factor indicating increased stiffness in the interphase. Tuning constituent proportions enables a wide range of stiffness, strength, and toughness, correlating mechanical properties with structural and dynamic features. Crucially, the interphase is the joint’s weak point, limiting its load-bearing capacity. A slight excess of hardener mitigates adverse interphase effects and enhances the joint’s overall performance, providing a clear molecular design rule. The structure-property relationships established here are a key step toward next-generation adhesives with enhanced performance. The openly available simulation framework invites researchers to utilize it or collaborate, as our methodology is applicable to other interfacial systems.
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Netherlands (NL)How to cite
APA:
Ries, M., & Giuntoli, A. (2027). Tailoring strength and toughness of ternary adhesives by relating their structure and properties: Insights from reactive coarse-grained MD. Journal of the Mechanics and Physics of Solids, 218. https://doi.org/10.1016/j.jmps.2026.106846
MLA:
Ries, Maximilian, and Andrea Giuntoli. "Tailoring strength and toughness of ternary adhesives by relating their structure and properties: Insights from reactive coarse-grained MD." Journal of the Mechanics and Physics of Solids 218 (2027).
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