Our latest paper, "Developing Mode I Cohesive Traction Laws for Crystalline UHMWPE Interphases Using Molecular Dynamics Simulations," is available here:
https://doi.org/10.1016/j.commatsci.2024.113552
Our MD-based approach predicts the interphase thickness and applies boundary conditions across this thickness to determine the stress-displacement response, factoring in atomic interactions that reflect the full spectrum of material behavior: initial elasticity, energy absorption, crack propagation, and unique unloading governed by van der Waals forces. This MD-derived traction law can be used as a material property in multiscale models, bridging atomic to continuum scales, and is instrumental in simulating failure mechanisms, such as defibrillation, within the continuum domain. However, to scale-up, incorporating larger defects like voids between fibrils is essential—a key direction in our ongoing research. Expanding this work, we are developing traction laws for Mode II and mixed-mode loading.