Multiscale Modeling of Epoxies and Epoxy-Based Composites

Wu, Xiawa; El‐Awady, Jaafar A.

doi:10.1007/978-3-030-40562-5_10

Cited by 4 publications

(2 citation statements)

References 104 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…More importantly, the discrepancy with experiments is reflected in the long-recognized anomaly of ductile fracture in the molecular modeling of thermosets, , a phenomenon whose root cause is still under debate . Given that the MLABT method offers QM-level accuracy in bond breaking yet still demonstrates ductile fracture, and considering the revealed atomistic strain-rate effect is unlikely to contribute to a brittle fracture (when extrapolated at experimental strain rates), modeling at larger length scales is imperative to bridge the gap between experiments and simulations.…”

Section: Discussionmentioning

confidence: 99%

Exploring Thermoset Fracture with a Quantum Chemically Accurate Model of Bond Scission

Yu,

Jackson

2024

Macromolecules

View full text Add to dashboard Cite

A molecular understanding of thermoset fracture is crucial for enhancing the performance and durability across applications. However, achieving accurate atomistic modeling of thermoset fracture remains computationally prohibitive due to the high cost associated with quantum mechanical methods for describing bond breaking. In this work, we introduce an active learning (AL) framework for our recently developed machine learning-based adaptable bond topology (MLABT) model that uses data sets generated via density functional theory (DFT) calculations that are both minimalistic and informative. Employing MLABT integrated with AL and DFT, we explore fracture behavior in highly cross-linked thermosets, assessing the variations in fracture induced by system temperature, temperature fluctuations, strain rate, cooling rate, and degree of cross-linking. Notably, we discover that while fracture is minimally affected by temperature, it is strongly influenced by the strain rate. Furthermore, while the structural disparities introduced by different network annealing rates influence the elastic properties, they are inconsequential for thermoset fracture. In contrast, network topology emerges as the dominant determinant of fracture, influencing both the ultimate strain and stress. Particularly, MLABT with AL-DFT achieving near quantum-chemical bond breaking accuracy still leads to ductile failures, emphasizing the necessity of modeling polymer networks at larger length scales for bridging the gap between the experiment and simulation. Nevertheless, the integration of MLABT with the AL framework paves the way for efficient and DFT-accurate modeling of thermoset fracture, providing an affordable and accurate approach for calculating polymer network fracture across chemical space.

show abstract

Section: Discussionmentioning

confidence: 99%

Exploring Thermoset Fracture with a Quantum Chemically Accurate Model of Bond Scission

Yu,

Jackson

2024

Macromolecules

View full text Add to dashboard Cite

show abstract

“…The development of the reaction force field is based on quantum chemistry, which is not applicable to CSH/PVA fiber CG system at a very large physical scale. In contrast, the bond-breaking operation is simple and effective approach widely used in the mechanical response of CG simulations. , Wu et al simulated the fracture behavior of polymer matrix composites (PMC), and set the breaking threshold to control the mechanical response successfully. The key parameters in the bond-breaking, including the operation interval and breaking threshold, have been discussed in section above.…”

Section: Discussionmentioning

confidence: 99%