The Application of Potential Energy Landscape based Method in Material Properties Analysis of Nanoparticle Reinforced Epoxy Resin
Please login to view abstract download link
Nanoparticle-reinforced composite materials offer superior strength-to-weight ratios and stiffness compared to composites with conventional fillers. However, nanoparticle agglomeration often degrades the material properties of nanocomposites. To better understand this phenomenon, it is essential to study the interactions between nanoparticles and epoxy at the atomistic level. Molecular dynamics (MD) simulations are commonly used for such studies but are computationally intensive, limiting their applicability to short timescales (nanoseconds) and requiring high strain rates (10⁷–10⁹s⁻¹) in simulations to study the mechanical properties. These limitations make experimental validation of simulation results challenging. In this study, a potential energy landscape (PEL) based approach is applied to overcome these challenges. A numerical simulation framework is developed using an atomistic model simplified via coarse-graining. This framework integrates methods such as autonomous basin climbing (ABC), nudged elastic band, kinetic Monte Carlo, and transition state theory. The PEL-based simulations enable the study of epoxy system deformation at experimentally relevant strain rates and timescales. By bridging atomistic and continuum scales, this approach provides deeper insights into the influence of microstructure on macroscopic properties. The developed framework can facilitate the design of advanced nanocomposites for structural applications by linking material behaviour across scales.
SPONSORS
Terms of service