Related papers: Water at an electrochemical interface - a simulati…
The initial interaction of water with semiconductors determines the electronic structure of the solid-liquid interface. The exact nature of this interaction is, however, often unknown. Here, we study gallium phosphide-based surfaces exposed…
We develop a model for a driven cell- or artificial membrane in an electrolyte. The system is kept far from equilibrium by the application of a DC electric field or by concentration gradients, which causes ions to flow through specific…
Water exchange reactions around ionic solutes are ubiquitous in aqueous solution-phase chemistry. However, the extreme sensitivity of exchange rates to perturbations in the chemistry of an ionic solute is not well understood. We examine…
We argue that the kosmotropes remain strongly hydrated in the vicinity of a hydrophobic surface, while the chaotropes lose their hydration shell and can become adsorbed to the interface. The mechanism of adsorption is still a subject of…
Polarization of the interface, spontaneously occurring when water is in contact with hydrophobic solutes or air, couples with the uniform external field to produce a non-zero force acting on a suspended particle. This force exists even in…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
The charge states of ions in dense plasmas fluctuate due to collisional ionization and recombination. Here we show how, by modifying the ion interaction potential, these fluctuations can mediate energy exchange between the plasma electrons…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
The interface between a liquid and a solid is the location of plethora of intrincate mechanisms at the nanoscale, at the root of their specific emerging properties in natural processes or technological applications. However, while the…
Inhomogeneity of ion correlation widely exists in many physicochemical, soft matter, and biological systems. Here, we apply the modified Gaussian renormalized fluctuation theory to study the classic example of the vapor-liquid interface of…
We study the chemical potential of water as a function of charge based on perturbation theory. By calculating the electrostatic-energy fluctuations of two states (fully charged and uncharged) we are able to determine accurate values for the…
Metal nanoparticles are receiving increased scientific attention owing to their unique physical and chemical properties that make them suitable for a wide range of applications in diverse fields, such as electrochemistry, biochemistry, and…
Water and silicon are chemically dissimilar substances with common physical properties. Their liquids display a temperature of maximum density, increased diffusivity on compression, they form tetrahedral crystals and tetrahedral amorphous…
Transport of water through ion-exchange membranes is of importance both for electrodialysis (ED) and reverse electrodialysis (RED). In this work, we extend our previous theory [J. Membrane Sci., 510, (2016) 370-381] and include water…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
Life occurs in ionic solutions, not pure water. The ionic mixtures of these solutions are very different from water and have dramatic effects on the cells and molecules of biological systems, yet theories and simulations cannot calculate…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
We study the dynamics of elastic interfaces-membranes-immersed in thermally excited fluids. The work contains three components: the development of a numerical method, a purely theoretical approach, and numerical simulation. In developing a…