Related papers: Computational studies on the behaviour of anionic …
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid under nanoconfinement between graphene sheets. By means of molecular dynamics simulations, an adsorption of water molecules…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…
Electronic and dielectric properties of vapor-phase grown MoS_{2} have been investigated in metal/MoS_{2}/silicon capacitor structures by capacitance-voltage and conductancevoltage techniques. Analytical methods confirm the MoS_{2} layered…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
We experimentally study steady Marangoni-driven surfactant transport on the interface of a deep water layer. Using hydrodynamic measurements, and without using any knowledge of the surfactant physico-chemical properties, we show that sodium…
We investigate the aggregation of amphiphilic molecules by adapting the two-state Muller-Lee-Graziano model for water, in which a solvent-induced hydrophobic interaction is included implicitly. We study the formation of various types of…
Although medium chain length insoluble amphiphiles are well known to form gaseous and liquid expanded phases on an air/water interface, the situation for the soluble case is less clear. We perform molecular dynamics simulations of model…
The interaction of tungsten hexacarbonyl W(CO)$_6$ precursor molecules with SiO$_2$ substrates is investigated by means of density functional theory calculations with and without inclusion of long range van der Waals interactions. We…
The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…
We study numerically and experimentally the breakup of a pendant droplet loaded with a soluble surfactant. We consider the limit in which surfactant sorption is limited only by diffusion. Surfactant transfer toward the interface is enhanced…
The adsorption of mixtures of poly(diallyldimethylammonium chloride) (PDADMAC) and sodium N-lauroyl-N-methyltaurate (SLMT) at the water / vapor interface has been studied using drop profile tensiometry and neutron reflectometry. This study…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
First principle computer simulations of a thin parahydrogen film adsorbed on a silica substrate at low temperature (below 6 K) yield no evidence that the top layer is liquid and/or in the proximity of a superfluid transition, as claimed in…
Many ionic surfactants, such as sodium dodecyl sulphate (SDS) crystallize out of solution if the temperature falls below the crystallization boundary. The crystallization temperature is impacted by solution properties, and can be decreased…
By means of density, dielectric spectroscopy and sound velocity measurements we perform a systematic study on the polyoxyethylene $C_{12}E_{6}$ nonionic surfactant solutions as a function of temperature and concentration. Both density and…
The structure of an adsorption octadecanamide film at the planar toluene-water interface is studied by X-ray reflectometry using synchrotron radiation with photon energy of 15 keV. The electron density (polarizability) profiles, according…
Pulmonary surfactant forms a sub-micrometer thick fluid layer that covers the surface of alveolar lumen and inhaled nanoparticles therefore come in to contact with surfactant prior to any interaction with epithelial cells. We investigate…