Related papers: Computational studies on the behaviour of anionic …
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
The photomolecular effect has been hypothesized to enhance evaporation of water at visible wavelengths. This study develops a measurement technique to investigate its presence and magnitude at the liquid-vapor interface of water. The…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
Viscous drag arises from the fluid at a surface having zero relative velocity, a phenomenon known as the no-slip condition. Superhydrophobic surfaces, when submerged in water, trap a layer of air in their surface texture, partially…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
In applications involving organic vapour, the performance of high surface area carbons is often challenged by water vapour in the atmosphere. Small angle neutron scattering (SANS), through its ability to distinguish between different…
We report the formation of colloidal complexes resulting from the electrostatic co-assembly between anionic surfactants and cationic polyelectrolytes or block copolymers. Combining light and x-ray scattering experiments with cryogenic…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
The surface directed spinodal decomposition of a binary liquid confined inside cylindrical pore is investigated using molecular dynamics simulation. One component of the liquid wets the pore surface while the other remains neutral. A…
In the modern world, the focus of natural science research thought has shifted mainly to the molecular level, including the study of water. Water is considered as a mixture of interacting H2O molecules and their clusters based on the data…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
The charge state of dielectric surfaces in aqueous environments is of fundamental and technological importance. Here, we study the influence of dissolved molecular CO$_2$ on the charging of three, chemically different surfaces (SiO$_2$,…
Solvents are an essential element in the production and processing of two-dimensional (2D) materials. For example, the liquid phase exfoliation of layered materials requires a solvent to prevent the resulting monolayers from re-aggregating,…
Because of the dominant role of the surface of molecules and their individuality, molecules behave dis-tinctively in a confined space, which has far-reaching implications in many physical, chemical and bio-logical systems. Here, we…
Particles at fluid-fluid interfaces have a wide range of important applications in industry, technology and science. Questions remain about what governs adsorption dynamics and inter-particle interactions, and how mixtures -- both of…
When two sessile drops of the same liquid touch, they merge into one drop, driven by capillarity. However, the coalescence can be delayed, or even completely stalled for a substantial period of time, when the two drops have different…
Near-field hydrodynamic interactions between bacteria and no-slip solid surfaces are the main mechanism underlying surface entrapment of bacteria. In this study, we employ a chiral two-body model to simulate bacterial dynamics near the…
Inhaled nanoparticles (< 100 nm) reaching the deep lung region first interact with the pulmonary surfactant, a thin lipid film lining the alveolar epithelium. To date, most biophysical studies have focused on particle induced modifications…