Related papers: Water adsorption on a model silicate surface: woll…
Optical microscopy and multi-particle tracking are used to investigate the spatially correlated motion of weakly charged silica spheres at an air-water interface for different area fraction $n$ occupied by the particles. When the area…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
Water absorption and dissociation processes on pristine low-index TiO$_2$ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
Polyelectrolyte surfactant mixtures and their interactions with fluid interfaces are an important research field due to their use in technological applications. Most of the existing knowledge on these systems is based on models in which the…
Competitive adsorption is a major challenge in understanding catalytic activity, selectivity and reaction mechanisms in confined environments such as zeolites. This study investigated competitive adsorption in MFI-type zeolites (ZSM-5)…
Interactions of hydrocarbons (HCs) and clay surfaces are responsible for fluid behaviour within shale reservoirs. These interactions are affected by the diversity of HC components and the variations in environmental conditions. This study…
This paper investigates water sorption and dehydration of a model synthetic clay (Laponite) and highlights the large differences with natural clays (montmorillonite, hectorite) belonging to smectite family of structure and composition.…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
We investigate energetic stability and dissociation dynamics of water adsorption at the LaAlO3 surface of the n-type LaAlO3/SrTiO3 (LAO/STO) interface and its effect on electronic properties of the interface by carrying out first-principles…
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…
Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
Water condensation was studied on silanized (superhydrophobic) and fluorinated (superoleophobic) micro-rough aluminum surfaces of the same topography. Condensation on superhydrophobic surfaces occurred via film-wise mechanism, whereas on…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
We demonstrate the temperature-mediated and completely reversible process of desorption-readsorption of water on a few layers of epitaxial graphene on a 4H-SiC(0001) substrate. We show that under ambient conditions water forms solid…
We review a new theoretical approach to the kinetics of surfactant adsorption at fluid-fluid interfaces. It yields a more complete description of the kinetics both in the aqueous solution and at the interface, deriving all equations from a…
A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of…