Modeling Uncertainties in Molecular Dynamics Simulations Using A Stochastic Reduced-Order Basis

We've recently published our new study about Uncertainty Quantification in Molecular Dynamics (MD) Simulations. Due to the selection of functional forms of interatomic potentials or the numerical approximation, MD simulations may predict different material behavior from experiments or other high-fidelity results. In this study, we used Stochastic Reduced Order Modeling (SROM) to achieve

(1) mechanical behavior of graphene predicted by MD simulations in good agreement with the continuum model which has been calibrated by experiments;

(2) variation of graphene's response to external loading in MD simulations, as measured in experiments.

Please find our paper in the Journal of Computer Methods in Applied Mechanics & Engineering from https://www.sciencedirect.com/science/article/pii/S0045782519302907

Thank you!

Haoran