相关论文: On modifying properties of polymeric melts by nano…
The complexation of plasmonic nanoparticles (NPs) and thermoresponsive microgels is widely exploited for applications, but a microscopic description of the mechanisms governing the spatial organization of the NPs is still lacking. Combining…
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…
The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and understanding these behaviors require models that rely on…
Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies…
The paper presents a comprehensive analysis of elastic properties of polystyrene-based nanocomposites filled with different types of inclusions: small spherical particles (SiO2 and Al2O3), alumosilicates (montmorillonite, halloysite natural…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…
We investigate the impact of the addition of nanoparticles (NP) on the fragility of a model glass-forming polymer melt by molecular dynamics simulations. We find significant changes in fragility for nanoparticle volume fractions $\phi$…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. The discrete summation of phonon states and its corresponding integration form as an approximation for a nano-particle or for a bulk system have been…
The phase behavior of poly (N-isopropylacrylamide) nanoparticles dispersed in aqueous medium is investigated as a function of temperature using static and dynamic light scattering techniques. The diameter, d of the particles, as determined…
In recent experiments [T. Basta et al., Proc. Natl. Acad. Sci. U.S.A. 111, 670 (2014)] lipids and membrane proteins were observed to self-assemble into membrane protein polyhedral nanoparticles (MPPNs) with a well-defined polyhedral protein…
The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal…
Bidisperse particle systems are common in both natural and engineered materials, and it is known to influence packing, flow, and stability. However, their direct effect on elastic properties, particularly in systems with attractive…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
We present a numerical study of the slip link model introduced by Likhtman for describing the dy- namics of dense polymer melts. After reviewing the technical aspects associated with the implemen- tation of the model, we extend previous…
Particle beams are important tools for probing atomic and molecular interactions. Here we demonstrate that particle beams also offer a unique opportunity to investigate interactions in macroscopic systems, such as granular media. Motivated…
Focus of the chapter is on the theoretical approaches aimed to analyze thermoelectric properties at the nanoscale. We discuss several relevant theoretical approaches for different set-ups of nano-devices providing estimations of the…
The paper analyzes theoretically the influence of fullerenes on the characteristics of $\mathrm{Al/C}_{60}$ composites. The molecular dynamics method is used to study the dependences of density and stiffness constants on the concentration…
We demonstrate that hierarchical backmapping strategies incorporating generic blob-based models can equilibrate melts of high-molecular-weight polymers, described with chemically specific, atomistic, models. The central idea behind these…
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…