About this Abstract |
Meeting |
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
Symposium
|
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
Presentation Title |
Molecular Dynamics Simulation of Adhesive Response to Aging for Epoxy Polymer |
Author(s) |
Mohammad Fuad Nur Taufique, Martin Losada, Nir Goldman, Sebastien Hamel, Ram Devanathan |
On-Site Speaker (Planned) |
Mohammad Fuad Nur Taufique |
Abstract Scope |
New structural adhesives are needed to mitigate the corrosion and thermal expansion issues associated with joining dissimilar lightweight materials, but adhesive developers lack a fundamental understanding of the chemistry that occurs in the adhesive as the joint ages. In this study, we developed structural adhesive molecular models and applied molecular dynamics (MD) simulations to gain molecular insights into the influence of water molecules on the structural and mechanical properties of epoxy-based adhesives (DGEBA + Jeffamine (JD230)). Calculated RDFs in conjunction with experimental infrared spectroscopy data suggest that water molecules are mainly coordinated with hydroxyl groups, ether groups, primary amines and secondary amines of the epoxy network, which might have impact on mechanical properties. Simulated stress-strain data indicates that increasing water content deteriorates the mechanical properties. This integration of atomic level information with mechanical properties of the hydrated epoxy system can evolve to a new direction in lightweight joint technologies. |
Proceedings Inclusion? |
Definite: Other |