In this talk, I will summarize our recent advances in describing the mechanical behavior of assembled hairy nanoparticle systems (aHNPs) using coarse-grained molecular dynamics simulations that will inform Gaussian process metamodel (Hansoge et al. ACS NANO,2018). The metamodeling approach reveals that for cellulose nanocrystal-PMMA aHNPs, the Pareto frontier, which marks the upper bound of mechanical properties within the design parameter space, can be achieved when the weight percentage of nanoparticles is above around 60% and the grafted chains exceed the critical length scale governing transition into the semidilute brush regime. A theoretical model with computationally determined parameters based on the Daoud−Cotton model will be proposed to explain the dependence of the critical length scale on graft density and nanoparticle size. In the second part of the talk, I will discuss how dynamic features can be incorporated into HNPs. Specifically, nanocomposite systems that exhibit a molecular-scale seat belt behavior will be characterized molecular simulations. A mechanical model for catch bonds that circumvents the need for rate-constant based phenomenological models will be presented to provide guidelines for designing nanoparticle linkers with archetypal force-lifetime curves reminiscent of catch bonds. I will conclude with a discussion of the implications of such designs for the dynamical behavior of architected network materials based on nanoparticles.

Mechanics of hairy nanoparticle assemblies and catch-bond inspired interfaces

2019 Spring National Meeting

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