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The self-assembly of polymer grafted nanoparticles is more and more used in the field of functional materials. However, there is still a lack of analysis on the dynamic transformation paths of different self-assembly morphologies, which…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
We present a systematic investigation of static and dynamic properties of block copolymer micelles with crosslinked cores, representing model polymer-grafted nanoparticles, over a wide concentration range from dilute regime to an arrested…
We present a systematic investigation of static and dynamic properties of block copolymer micelles with crosslinked cores, representing model polymer-grafted nanoparticles, over a wide concentration range from dilute regime to an arrested…
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boundary conditions can deviate from the no-slip behavior at…
Polymer-grafted nanoparticles are versatile building blocks that self-assemble into a rich diversity of mesostructures. Coarse-grained molecular simulations have commonly accompanied experiments by resolving structure formation pathways and…
Using a coarse-grained bead-spring model of flexible polymer chains, the structure of a polymeric nanodroplet adsorbed on a chemically decorated flat wall is investigated by means of Molecular Dynamics simulation. We consider sessile drops…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Nanocarriers are nanosized materials commonly used for targeted-oriented delivery of active compounds, including antimicrobials and small-molecular drugs. They equally represent fundamental and engineering challenges since sophisticated…
Industrial and model polymer nanocomposites are often formulated with coating agents to improve polymer-nanoparticle (NP) compatibility. Here the localization of silane coating agents in styrene-butadiene nanocomposite is investigated…
The viscosity enhancement of a solvent produced by the addition of thickening branched polymers is predicted as a function of polymer concentration, branch length and persistence length, and strength of the covalent bonding interactions.…
The investigation of liquid flow at the nanoscale is a key area of applied research with high relevance to Physics, Chemistry and Biology. We introduce a method and a device that allows to spatially resolve liquid flow by integrating an…
The rheology of coextruded layered films of polystyrene/poly(methyl methacrylate) (PS/PMMA) has been studied with small and large amplitude oscillations at a temperature above their glass transition. While the complex viscosity remains…
The structure and interactions of coated silica nanoparticles have been studied in water using molecular dynamics simulations. For 5 nm diameter amorphous silica nanoparticles we studied the effects of varying the chain length and grafting…
Micelles and vesicles are promising candidates in targeted drug/gene delivery, bioreactors, and templates for nanoparticle synthesis. We investigated the morphology and dynamics of PEG-PDMS-PEG triblock copolymer nano-scale assemblies…
Molecular-scale interactions between solvated macromolecules and solid surfaces govern a large number of processes, from biology to engineering. Yet, despite extensive characterization at the macroscopic level, our molecular understanding…
An approach based on a lattice version of the Boltzmann kinetic equation for describing multi-phase flows in nano- and micro-corrugated devices is proposed. We specialize it to describe the wetting/dewetting transition of fluids in presence…
We develop a simulational methodology allowing for simulation of the pressure-driven flow in the pore with flat and polymer-modified walls. Our approach is based on dissipative particle dynamics and we combine earlier ideas of fluid-like…
Engineered nanoparticles made from noble metals, rare-earth oxides or semiconductors are emerging as the central constituents of future nanotech developments. In this review, a survey of the complexing strategies between nanoparticles and…
Nanoparticle monolayer sheets are ultrathin inorganic-organic hybrid materials that combine highly controllable optical and electrical properties with mechanical flexibility and remarkable strength. Like other thin sheets, their low bending…