Related papers: Influence of nanoparticle size, loading, and shape…
Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear…
We study the structural and dynamical mechanisms of reinforcement of a polymer nanocomposite (PNC) via coarse-grained molecular dynamics simulations. In a regime of strong polymer-filler interactions, the stress at failure of the PNC is…
Polymer nanoparticle composites (PNC) with ultra high loading of nanoparticles (> 50%) have been shown to exhibit markedly improved strength, stiffness, and toughness simultaneously compared to the neat systems of their components. Recent…
Polymers at the interface exhibit frustrated chain conformation distinct from the bulk, impacting particle dispersion and properties of polymer nanocomposites (PNCs). Utilizing bimodal molecular weight (MW) PNCs, we observed unusual chain…
We investigate the effect of the size of nanoparticles on the behaviour of equilibrium polymers (Wormlike micelles) and nanoparticle system. The self-organised structures of nanoparticles in the system show a morphological change from…
Fundamental understanding of macroscopic properties of polymer nanocomposites (PNCs) remains difficult due to the complex interplay of microscopic dynamics and structure, namely interfacial layer relaxations and three-dimensional…
This paper presents a study of the polymer-filler interfacial effects on filler dispersion and mechanical reinforcement in Polystyrene (PS) / silica nanocomposites by direct comparison of two model systems: un-grafted and PS-grafted silica…
We use molecular dynamics simulations to study a semidilute, unentangled polymer solution containing well dispersed, weakly attractive nanoparticles (NP) of size ($\sigma_N$) smaller than the polymer radius of gyration $R_g$. We find that…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
The promise of enhanced performance has motivated the study of one dimensional nanomaterials, especially aligned carbon nanotubes (A-CNTs), for the reinforcement of polymeric materials. While early work has shown that CNTs have remarkable…
For plasmonic nanoparticles, we investigate the influence of surface roughness inherent to top-down fabrication on the optical properties, and find that it has a surprisingly small influence on the position and width of the plasmon peaks.…
While recent efforts have shown how local structure plays an essential role in the dynamic heterogeneity of homogeneous glass-forming materials, systems containing interfaces such as thin films or composite materials remain poorly…
Polymeric single-chain nanoparticles (SCNPs) are soft nano-objects synthesized by purely intramolecular cross-linking of single polymer chains. By means of computer simulations, we investigate the conformational properties of SCNPs as a…
The optical properties of rod-like two-layer nanoparticles are studied using the notions of equivalent prolate spheroid. The calculations are presented for frequency dependencies for polarizability and the absorption and scattering…
This chapter deals with the fundamental properties of polymer nanocomposites (PNC) and their characteristics that play a significant role in deciding their capability for the advanced energy storage device. The various synthesization…
We analyze the contact and force networks in a dense confined packing of pentagonal particles simulated by means of the contact dynamics method. The particle shape effect is evidenced by comparing the data from pentagon packing and from a…
NPs are ultrafine-grain crystal or amorphous substances which are as small as 100nm. They have unique physical, chemical and mechanical properties, which are very different from those of large scale materials. This uniqueness is attributed…
Due to their exceptional mechanical and chemical properties and their natural abundance, cellulose nanocrystals (CNCs) are promising building blocks of sustainable polymer composites. However, the rapid gelation of CNC dispersions has…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
We examine nanoparticles (NPs) forming polyhedral sections of the ideal cubic lattice, simple (sc), body centered (bcc), and face centered (fcc) cubic, which are confined by facets characterized by densest and second densest {h k l}…