Multiscale Modeling of Elasticity and Fracture in Organic Nanotubes
Publication: Journal of Engineering Mechanics
Volume 140, Issue 3
Abstract
Cyclic peptide nanotubes (CPNs) have unique chemical and mechanical features that squarely position them to tackle persistent challenges in sensor technologies, tissue scaffolds, templates for organic and hybrid electronics, and ultrasmall electromechanical systems. These self-assembled hierarchical nanostructures are highly organized at the nanoscale and feature exceptional thermodynamical stability arising from the collective action of secondary interactions, in particular intersubunit hydrogen-bond networks. Understanding the elasticity and fracture behavior of CPNs through a multiscale analysis is crucially important for developing science-based approaches for designing the molecular subunits and hierarchical assemblies of these materials. In pursuit of addressing this need, a methodology is proposed for linking atomistic simulation results into coarser descriptions of these self-assembling soft nanostructures. This approach involves estimation of the free-energy landscape of the system along the deformation reaction coordinate from atomistic simulation trajectories using nonequilibrium statistical thermodynamics formulations, which enables bridging scales through mapping to coarse-grain or continuum descriptions. In this study, a basic multiscale approach was demonstrated for investigating the mechanics of CPNs, mapping out the elastic range of intersubunit interactions along with the large deformation and fracture regimes. This work illustrates the potential of atomistically informed methods for predicting elastic as well as large deformation behavior of high-aspect-ratio self-assembling nanostructures.
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Acknowledgments
Sinan Keten and Luis Ruiz thank the Department of Civil & Environmental Engineering and Mechanical Engineering at Northwestern University for their support. A supercomputing grant from the Quest HPC System at Northwestern University is acknowledged. The authors thank Brett Helms and Ting Xu for fruitful discussions on cyclic peptide nanotubes.
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Published In
Journal of Engineering Mechanics
Volume 140 • Issue 3 • March 2014
Pages: 431 - 442
Copyright
© 2014 American Society of Civil Engineers.
History
Received: Oct 5, 2011
Accepted: May 11, 2012
Published online: May 14, 2012
Published in print: Mar 1, 2014
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