Effect of Nanorod Physical Roughness on the Aggregation and Percolation of Nanorods in Polymer Nanocomposites

Lu, Shizhao; Jayaraman, Arthi

doi:10.1021/acsmacrolett.1c00503

Cited by 11 publications

(6 citation statements)

References 58 publications

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“…Recently, it has been shown that the organization of nanorods in polymer nanocomposites depends on the details of the nanorod model. 49,50 For the specific models of nanorods and polymers used here and the low volume fraction of nanorods in the simulations, we have confirmed that the nanorods are well dispersed without any aggregation in all samples. 43 Additionally, because of the low volume fraction of nanorods in the simulations and the lack of a theory for the long-range correlation of nanorod pairs, we do not attempt to quantify and correct for the effects of any long-range pair correlation on the dynamics of individual nanorods.…”

Section: Models and Methodssupporting

confidence: 62%

Force-driven active dynamics of thin nanorods in unentangled polymer melts

Zhang

Wang

2022

Soft Matter

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Section: Models and Methodssupporting

confidence: 62%

Force-driven active dynamics of thin nanorods in unentangled polymer melts

Zhang

Wang

2022

Soft Matter

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“…Other than the rod thickness, the diffusion of a nanorod is anticipated to depend on the surface roughness of the nanorod. Molecular simulations have demonstrated the effects of surface roughness on the phase behavior of thin nanorods in polymers 168 and may reveal the effects of surface roughness on the dynamics of thin nanorods as well. Further extension of the research on nanorods in polymer melts may include the flexibility of the nanorod.…”

Section: Dynamics Of Thin Nanorods In Polymer Melts� Effects Of Aniso...mentioning

confidence: 99%

Scaling Perspective on Dynamics of Nanoparticles in Polymers: Length- and Time-Scale Dependent Nanoparticle–Polymer Coupling

2023

Macromolecules

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The motion of nanoparticles in a polymer matrix is dictated by the intricate coupling of the nanoparticles and surrounding polymers. Various length- and time-scale dependent features of nanoparticle–polymer coupling in a polymer matrix have been delineated in the past decade by combining scaling theory and molecular simulations. Representative scenarios of nanoparticle dynamics in polymers, which embody the roles of polymer matrix topology, the polymers grafted to nanoparticle surface, the anisotropic shape of nanoparticles, and an external driving force, are reviewed. The systems examined demonstrate both the richness of the physics in the nanoparticle–polymer coupling and the capability of the scaling-level description in providing unique insights into the size- and time-dependence of nanoparticle mobility. Following a review of recent work, more scenarios of nanoparticles in polymer matrices, which reflect new pieces of physics in the nanoparticle–polymer coupling, are discussed. Together with the advances in the chemical synthesis of nanoparticles and polymers as well as in the techniques of tracking nanoparticle motion and measuring nanoparticle diffusivity, the microscopic picture of nanoparticle–polymer coupling revealed theoretically and computationally is anticipated to aid in the manipulation of nanoparticles in complex polymeric environments and thus benefit many technological applications.

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“…Nanorod fillers in polymer matrices offer unique advantages over spherical fillers due to their enhanced optical, electrical, and mechanical properties . While there have been recent advances in understanding the dispersion and aggregation of nanorods in unentangled , and entangled polymer matrices, less is known about the factors governing the dynamics of polymer nanocomposites with nanorod fillers. Understanding the structure and dynamics of nanorods is key to tailoring their properties for applications such as nanorheology, drug delivery, , and mechanical reinforcement of polymer matrices …”

Section: Introductionmentioning

confidence: 99%

Smoother Surfaces Enhance Diffusion of Nanorods in Entangled Polymer Melts

Taylor,

Wang,

et al. 2024

Macromolecules

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Coarse-grained molecular dynamics simulations are used to study the diffusion of thin nanorods in entangled polymer melts for varying nanorod length and roughness. While prior studies observed a nanorod parallel diffusion constant scaling inversely with rod length D ∥ ∼ l −1 , here, we show that this scaling is not universal and depends sensitively on the nanorod surface roughness. We observe D ∥ ∼ l −k , where k < 1 and decreases with decreasing surface roughness. The weaker scaling is driven by the non-Gaussian diffusion of nanorods due to the emergence of an intermittent hopping process that becomes more pronounced with decreasing roughness at the monomer scale. Analysis shows that the mean hop size grows for smoother rods but shows little to no variation with rod length. The mean hopping frequency shows no dependence on either rod length or roughness, suggesting it originates from the polymer melt environment. Our results show that the small-scale features of the nanorod surface strongly influence the large-scale and long-time transport of nanorods in polymer matrices, creating new material design opportunities for precisely engineered nanocomposites.

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Effect of Nanorod Physical Roughness on the Aggregation and Percolation of Nanorods in Polymer Nanocomposites

Cited by 11 publications

References 58 publications

Force-driven active dynamics of thin nanorods in unentangled polymer melts

Force-driven active dynamics of thin nanorods in unentangled polymer melts

Scaling Perspective on Dynamics of Nanoparticles in Polymers: Length- and Time-Scale Dependent Nanoparticle–Polymer Coupling

Smoother Surfaces Enhance Diffusion of Nanorods in Entangled Polymer Melts

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