Calibration of Interaction Potentials for Molecular Dynamics inspired Simulations of Structures: the Role of Dihedral Interactions.

Abstract

The modeling of resilience of structures has proven to be crucial for their design, serving as a safeguard against natural hazards such as earthquakes and wind damage. Traditional approaches to resilience modeling, such as the finite element method, have become dominant for numerically modeling damages caused by natural hazards. However, the existence of numerical instabilities and implementation inefficiencies make it difficult to model destructive phenomena accurately using traditional approaches. To provide a more efficient and accurate framework for buildings’ resilience, a method based on molecular dynamics is proposed and put into the context of structural engineering.

Based on two meshing types, the fcc and the dihedral elements, the proposed molecular dynamics models are calibrated to provide reliable in-plane and out-of-plane stiffness results. In the present thesis, both an analytical and a numerical calibration are provided that produce similar eigenspectrums as the finite element method. The calibrated molecular dynamics models are then tested in the simulations of real-world hazard examples. Through an automated process of acquiring geospatial information from open-source data and applying the modeling approaches, matrices of the buildings’ stiffness are produced.