Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies

Hansoge, Nitin K.; Huang, Tianyu; Sinko, Robert; Xia, Wenjie; Chen, Wei; Keten, Sinan

doi:10.1021/acsnano.8b02454

Title: Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies

Journal Article · Thu Jul 05 00:00:00 EDT 2018 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.8b02454· OSTI ID:1504739

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Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States); Northern Illinois Univ., DeKalb, IL (United States)
North Dakota State Univ., Fargo, ND (United States); Northwestern Univ., Evanston, IL (United States)

We report matrix-free polymer-grafted nanocrystals, called assembled hairy nanoparticles (aHNPs), can significantly enhance the thermomechanical performance of nanocomposites by overcoming nanoparticle dispersion challenges and achieving stronger interfacial interactions through grafted polymer chains. However, effective strategies to improve both the mechanical stiffness and toughness of aHNPs are lacking given the general conflicting nature of these two properties and the large number of molecular parameters involved in the design of aHNPs. Here, we propose a computational framework that combines multiresponse Gaussian process metamodeling and coarse-grained molecular dynamics simulations to establish design strategies for achieving optimal mechanical properties of aHNPs within a parametric space. Taking poly(methyl methacrylate) grafted to high-aspect-ratio cellulose nanocrystals as a model nanocomposite, our multiobjective design optimization framework reveals that the polymer chain length and grafting density are the main influencing factors governing the mechanical properties of aHNPs, in comparison to the nanoparticle size and the polymer–nanoparticle interfacial interactions. In particular, the Pareto frontier, that 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. We show that theoretical scaling relationships derived from the Daoud–Cotton model capture the dependence of the critical length scale on graft density and nanoparticle size. Lastly, our established modeling framework provides valuable insights into the mechanical behavior of these hairy nanoparticle assemblies at the molecular level and allows us to establish guidelines for nanocomposite design.

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Research Organization:: Ford Motor Company, Detroit, MI (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)

Grant/Contract Number:: EE0006867

OSTI ID:: 1504739

Journal Information:: ACS Nano, Vol. 12, Issue 8; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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42 ENGINEERING
assembled hairy nanoparticles
coarse-grained molecular dynamics
mechanical properties
multiresponse Gaussian process modeling
Pareto frontier

Title: Materials by Design for Stiff and Tough Hairy Nanoparticle Assemblies

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