Materials Engineering from Atomistic Simulations: Estimating Material Properties via Molecular Dynamics

We are developing a robust atomistic simulation framework to estimate the mechanical properties of amorphous isotactic polypropylene (iPP) using molecular dynamics. Large-scale united-atom simulations are combined with systematic control of molecular weight distribution, cooling protocols and deformation rates to obtain stress–strain responses and key mechanical descriptors such as Young’s modulus, yield stress, and ultimate strength. The workflow integrates structure generation, equilibration, validation against experimental density and thermal transitions, and automated post-processing. This approach provides a consistent link between molecular structure and macroscopic mechanical behavior and serves as a foundation for data-driven models and extensions toward viscoelasticity and crystallinity.