Related papers: Modifying Fragility and Collective Motion in Polym…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
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…
It has been recognized of late that even amorphous, glass-forming materials in two dimensions (2D) are significantly affected by Mermin-Wagner type long wavelength thermal fluctuation which is inconsequential in three (3D) and higher…
We consider the link between fragility and elasticity that follows from analysis of the data for a set of soft-colloid materials consisting of deformable spheres reported by Mattsson et. al., in Nature vol 462, 83 (2009). Fragility index…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
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…
Both the dispersion state of nanoparticles (NPs) within polymer nanocomposites (PNCs) and the dynamical state of the polymer altered by the presence of the NP/polymer interfaces have a strong impact on the macroscopic properties of PNCs. In…
The breakup of thinning (stretching) liquid ligaments is strongly influenced by localized perturbations arising from impurities or suspended particles. Using numerical simulations and analytical modelling, we investigate the role of a solid…
The effect of cooling on the brittleness of glasses in general, and bulk metallic glasses (BMGs) in particular, is usually studied with continuously varying cooling rates; slower cooling rates lead to stiffer, harder, and more brittle…
Short-fiber-reinforced polymer composites are increasingly used in engineering applications and industrial products owing to their unique combination of superior mechanical properties, and relatively easy and low cost manufacturing process.…
Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the…
A simple and predictive model is put forward explaining the experimentally observed substantial shift of the glass transition temperature, Tg, of sufficiently thin polymer films. It focuses on the limit of small molecular weight, where…
The synchronized molecular dynamics simulation via macroscopic heat and momentum transfer is proposed for the non-isothermal flow behaviors of complex fluids. In this method, the molecular dynamics simulations are assigned to small fluid…
In this work we have investigated the mechanical properties and fracture patterns of some graphene nanowiggles (GNWs). Graphene nanoribbons are finite graphene segments with a large aspect ratio, while GNWs are nonaligned periodic…
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated using Molecular Dynamics simulations for atomistic…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…
Binary random compacts with different proportions of small (volume V) and large (volume 2V) bare maghemite nanoparticles (NPs) are used to investigate the effect of controllably broadening the particle size distribution on the magnetic…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…