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The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
Monte Carlo (MC) simulations have been carried out to study the adsorption on square and triangular lattices of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize reversibly into chains with a…
Ac electrokinetic flows are commonly used for manipulating micron-scale particles in a biosensor system. At the solid-liquid state there are two kinds of processes in the reaction between analytes and ligands: the mass transport process and…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Active matter exhibits striking behaviour reminiscent of living matter and molecular fluids, and has promising applications in drug delivery or mixing at the micron scale. Active colloidal systems provide important models with simple and…
The effect of etching time on the statistical properties of the hydrophilic surface of SiO_2/TiO_2/Glass nano bi-layer has been studied using Atomic Force Microscopy (AFM) and stochastic approach based on the level crossing analysis. We…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
We study charged nanoparticles adsorbed onto surfactant bilayers using small-angle scattering of synchrotron radiation. The in-plane interaction of the particles is well described by a DLVO component (measured independently in solution) and…
Anion exchange membranes are used in alkaline fuel cells and offer a promising alternative to the more expensive proton exchange membrane fuel cells. However, hydroxide ion conductivity in anion exchange membranes is low, and the quest for…
Microfluidic channels are integral to biomedical technology and process engineering, offering versatility in handling fluids with complex properties, often a combination of viscous and elastic attributes. Despite significant advancements in…
The interface and electronic structure of thin (~20-74 nm) Co3O4(110) epitaxial films grown by oxygen-assisted molecular beam epitaxy on MgAl2O4(110) single crystal substrates have been investigated by means of real and reciprocal space…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
We study chiral symmetry breaking for fundamental charged fermions coupled electromagnetically to photons with the inclusion of four-fermion contact self-interaction term. We employ multiplicatively renormalizable models for the photon…
We propose a self-consistent model taking into account variations in adsorption properties of the adsorbent surface in the process of adsorption--desorption of molecules of gas on it. We introduce a dimensionless coupling parameter that…
Understanding specific ion adsorption within the inner Helmholtz layer remains central to electrochemistry yet experimentally elusive. Here we directly quantify counterion adsorption and extract the associated thermodynamic parameters…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
With the chiral susceptibility criterion we obtain the phase diagram of strong-interaction matter in terms of temperature and chemical potential in the framework of Dyson-Schwinger equations (DSEs) of QCD.After calculating the pressure and…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…