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The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
We perform a thermodynamic analysis of the polymerization-induced phase separation in nanoparticle-monomer-polymer blends using a simple model recently proposed by V. V. Ginzburg (Macromolecules 2005, 38, 2362.). The model was adapted for…
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the…
The presence of nanoparticles in a diblock copolymer leads to changes in the morphology and properties of the matrix and can produce highly organized hybrid materials. The resulting material properties depend not only on the polymer…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible…
We examine the phase transition of polymer adsorption as well as the underlying kinetics of polymer binding from dilute solutions on a structureless solid surface. The emphasis is put on the properties of regular multiblock copolymers,…
Using Monte Carlo simulation, we study the influence of geometric confinement on demixing for a series of symmetric non-additive hard spheres mixtures confined in slit pores. We consider both a wide range of positive non-additivities and a…
The stretching of brushes of long polymers grafted to a planar surface is investigated byMonte Carlo simulations in the limit of very high grafting densities, as achieved in recent experiments. The monomer density profiles are shown to…
Assemblies of plasmonic nanoparticles (NPs) support hybridized modes of localized surface plasmons (LSPs), which delocalize in geometrically well-ordered arrangements. Here, the hybridization behavior of LSPs in geometrically completely…
TiO2 nanoparticles (NPs) are attracting materials for biomedical applications, provided that they are coated with polymers to improve solubility, dispersion and biocompatibility. Conformation, coverage density and solvent effects largely…
We use specialized Monte Carlo simulation methods and moment free energy calculations to provide conclusive evidence that dense polydisperse spheres at equilibrium demix into coexisting fcc phases, with more phases appearing as the spread…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
Polymer brushes normally swell in a good solvent and collapse in a poor solvent. An abnormal response of polymer brushes, so-called co-nonsolvency, is the phenomenon where the brush counter-intuitively collapses in a good solvent mixture.…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
We analyse a binary mixture of colloidal parallel hard cylindrical particles with identical diameters but dissimilar lengths $L_1$ and $L_2$, with $s=L_2/L_1=3$, confined by two parallel hard walls in a planar slit-pore geometry, using a…
The close packing density of log-normal and bimodal distributed, surface-adsorbed particles or discs in 2D is studied by numerical simulation. For small spread in particle size, the system orders in a polycrystalline structure of hexagonal…
While proteins have been treated as particles with a spherically symmetric interaction, of course in reality the situation is rather more complex. A simple step towards higher complexity is to treat the proteins as non--spherical particles…