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Precise control over the flow behavior of liquids is a critical problem and is demanding for multifaceted applications. Introducing surface-engineered nanoparticles into the liquid can tune the flow behavior. However, the extent of…
The performance of gold nanoparticles (NPs) in applications depends critically on the structure of the NP-solvent interface, at which the electrostatic surface polarization is one of the key characteristics that affects hydration, ionic…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
Soft nanoparticles hold promise as smart emulsifiers due to their high degree of deformability, permeability and stimuli responsive properties. By means of large-scale simulations we investigate the structural properties of nanogels at…
To prevent the flocculation and phase separation of nanoparticles in solution, nanoparticles are often functionalized with short chain surfactants. Here we present fully-atomistic molecular dynamics simulations which characterize how these…
It is well-known that the interaction between passivated nanoparticles can be tuned by their complete immersion in a chosen solvent, such as water. What remains unclear on a molecular level is how nanoparticle interactions may be altered in…
The physical properties of magnetic nanoparticles have been investigated with focus on the influence of dipolar interparticle interaction. For weakly coupled nanoparticles, thermodynamic perturbation theory is employed to derive analytical…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…
It is well-known that the swelling behavior of ionic nanogels depends on their cross-link density, however it is unclear how different topologies should affect the response of the polyelectrolyte network. Here we perform Monte Carlo…
Salt is a very common molecule in aqueous environments but the question of whether the interactions of monovalent ions Na^+ and Cl^- ,with the neutral heads of phospholipids are impactful enough to change the membrane rigidity is still a…
A single nanoparticle (NP) mass spectrometry method was used to measure sublimation rates as a function of nanoparticle temperature (TNP) for a number of individual graphite and graphene NPs. Initially, the NP sublimation rates were ca. 400…
The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical, spatially resolved characterization of the…
The shape of metal nanoparticles embedded in dielectric matrices influences the optical properties of the composite material. Swift heavy ion irradiation can induce a controllable shape transformation in gold and other metals embedded in…
Water slip at solid surfaces is important for a wide range of micro/nano-fluidic applications. While it is known that water slip behavior depends on surface functionalization, how it impacts the molecular level dynamics and mass transport…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
An aqueous suspension of silica nanoparticles or nanofluid can alter the wettability of surfaces, specifically by making them hydrophilic and oil-repellent under water. Wettability alteration by nanofluids have important technological…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
In this study for the first time, polymeric nanofiltration membranes based on polyethersulfone (PES) polymer were surface-modified by using a diamond-like carbon (DLC) nanostructure coating layer. The effect of this coating on the…
Nanoparticles (NPs) which combine several magnetic phases offer wide perspectives for cutting edge applications because of the high modularity of their magnetic properties. Besides the addition of the magnetic characteristics intrinsic to…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…