Related papers: Computational studies on the behaviour of anionic …
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
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…
Copper oxide nanostructures with spherical (0D), needle (1D) and hierarchical cauliflower (3D) morphologies are used to demonstrate superhydrophobic, superoleophobic and slippery behavior. These nanostructures are synthesized on galvanized…
Certain trisiloxane surfactants have the remarkable property of being able to superspread: Small volumes of water rapidly wet large areas of hydrophobic surfaces. The molecular properties of the surfactants which govern this technologically…
The relative importance of micelle solubilization and Krafft temperature on the appraisal of the flocculation rate is studied using a dodecane-in-water nanoemulsion as a model system. In 0.5 mM solutions of sodium dodecylsulfate (SDS),…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
Hypotheses: The aggregation number and length of spherocylindrical (rodlike, wormlike) micelles in solutions of an ionic surfactant and salt can be predicted knowing the molecular parameters and the input concentrations of the species. This…
Quantifying the critical micelle concentration (CMC) and understanding its relationship with both the intrinsic molecular structures and environmental conditions are crucial for the rational design of surfactants. Here, we develop a…
Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases and their transition kinetics in situ remains challenging.…
Adhesion is a key issue for researchers of various fields, it is therefore of uppermost importance to understand the parameters that are involved. Commonly, only surface parameters are employed to determine the adhesive forces between…
Sulfur dioxide (SO2) is a sulfur-containing molecule expected to exist as a solid in the interstellar medium (ISM). In this study, we performed laboratory experiments and computational analyses on the surface reactions of solid SO2 with…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
Binding and phase behavior of oppositely charged polyelectrolytes and surfactants were studied in aqueous bulk solutions and at air-water interfaces. In particular, we have investigated the polyanion poly(sodium 4-styrenesulfonate) (NaPSS)…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
We have studied the diffusion inside the silica network of sodium atoms initially located outside the surfaces of an amorphous silica film. We have focused our attention on structural and dynamical quantities, and we have found that the…
The adsorption at the interface between an aqueous solution of several surface-active agents and another fluid (air or oil) phase is addressed theoretically. We derive the kinetic equations from a variation of the interfacial free energy,…
The data of experimental studies of optical characteristics of colloidal solutions, composition and morphology of its dispersed phase, resulting from laser ablation of zinc in aqueous solutions of anionic surfactants --- sodium dodecyl…
The desorption characteristics of molecules on interstellar dust grains are important for modelling the behaviour of molecules in icy mantles and, critically, in describing the solid-gas interface. In this study, a series of laboratory…