Related papers: Some theoretical considerations concerning ion hyd…
Selective ion transport is a hallmark of biological ion channel behavior but is a major challenge to engineer into artificial membranes. Here, we demonstrate, with all-atom molecular dynamics simulations, that bare graphene nanopores yield…
In this tutorial we discuss the chemical potential of ions in water (i.e., in a salt solution, in an electrolyte phase) and inside (charged) nanoporous materials such as porous membranes. In water treatment, such membranes are often used to…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
A rigorous hydrodynamic theory of the A-B transition is presented. All dissipative processes are considered. At low interface velocities, those occurring on hydrodynamic length scales, not considered hitherto, are most probably the dominant…
Diffusion in a two-phase system is a classical problem discussed in the literature. The general solution of the one-dimensional case to this problem is revisited and a detailed derivation is proposed. The solution is discussed in…
A simple theory of ion permeation through a channel is presented, in which diffusion occurs according to Fick's law and drift according to Ohm's law, in the electric field determined by all the charges present. This theory accounts for…
The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better…
Over the past few decades the experimental literature has consistently reported observations of attraction between like-charged colloidal particles and macromolecules in solution. Examples include nucleic acids and colloidal particles in…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
We describe a model of electron transfer reactions affected by local binding to the donor or acceptor sites of a particle in equilibrium with the solution. The statistics of fluctuations of the donor-acceptor energy gap caused by…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
We estimate rate coefficients for charge transfer between neutral hydrogen and helium and moderate to highly ionized heavy elements. Although charge transfer does not have much influence on hot collisionally ionized plasmas, its effects on…
Recently there has been great interest in Glycol-Water chemistry and solubility and temperature dependent phase dynamics. The Glycol-Water biochemistry of interactions is present in plant biology and chemistry, is of great interest to…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…
The dissolution and microfluidic mass transfer of carbon dioxide in water at high-pressure conditions are crucial for a myriad of technological applications, including microreactors, extractions, and carbon capture, utilization, and…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
We examine phase separation in aqueous mixtures at fixed amounts of hydrophilic monovalent ions. When water is the minority component, preferential solvation can stabilize water domains enriched with ions. This ion-induced precipitation…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…