Title: Prediction of viscoelastic properties of polyurea using coarse gained molecular dynamics
Presenter: Vipin Agrawal
Affiliation: Arizona State University
Abstract: This talk will present recent progress in the development of a LAMMPS-based coarse-graining method for determining viscoelastic stress response at high rate loading. A coarse-grained model of polyurea has been calibrated to match the structural properties of all-atom models by the Iterative Boltzmann Inversion method to predict loss and storage moduli with time-scaling calibrated from all-atom models of short-chained systems. The applicability and shortcomings of current coarse-grained methods in predicting thermodynamic properties of soft matter will also be addressed.