Potential-of-Mean-Force Approach for Molecular Dynamics–Based Resilience Assessment of Structures
Publication: Journal of Engineering Mechanics
Volume 144, Issue 8
Abstract
A molecular dynamics (MD)–based structural mechanics approach is proposed for the assessment of resilience of buildings. At the core of the approach, potentials of mean force (PMFs) suitable for structural members for both two-body (stretch) and three-body (bending) interactions are derived to define the energy states between mass points discretizing structural members. An original potential parameter calibration procedure is proposed: for close-to-equilibrium potential parameters, the procedure is based on matching measured frequency of a structure with the frequency of the molecular model. In turn, for bond-rupture parameters, it is shown that classical interatomic potential expressions, such as Morse potential, can be used to calibrate the energy content of many structural members and connections. By way of example, the MD-based structural mechanics approach is applied to a large-scale structure. Compared with classical continuum-based approaches, the added value of the method thus proposed is a rational means of determining the progressive structural collapse load of structures based on thermodynamic integration. By redefining structural mechanics within the context of statistical physics, molecular simulations, and potentials of mean force, the approach provides a powerful means of determining fragility curves required for the assessment of resilience of buildings.
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Acknowledgments
This research was carried out by the Concrete Sustainability Hub (CSHub@MIT), with funding provided by the Portland Cement Association (PCA) and the Ready Mixed Concrete Research & Education Foundation (RMC E&F). The CSHub@MIT is solely responsible for content. Additional support was provided by ICoME2 Labex (ANR-11-LABX-0053) and the A*MIDEX projects (ANR-11-IDEX-0001-02) cofunded by the French program Investissements d’Avenir, which is managed by the ANR, the French National Research Agency. The second author acknowledges financial startup support from the University of California, Irvine. All simulations were carried out with the open source code LAMMPS, distributed by Sandia National Laboratories, a US Department of Energy laboratory (Plimpton 1995).
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Published In
Journal of Engineering Mechanics
Volume 144 • Issue 8 • August 2018
Copyright
©2018 American Society of Civil Engineers.
History
Received: Nov 9, 2017
Accepted: Feb 9, 2018
Published online: May 31, 2018
Published in print: Aug 1, 2018
Discussion open until: Oct 31, 2018
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