Related papers: Some theoretical considerations concerning ion hyd…
The dissolution of NaCl in water is one of the most common everyday processes, yet it remains poorly understood at the molecular level. Here we report the results of an extensive density functional theory study in which the initial stages…
The sensitivity of graphene to the surrounding environment is given by its {\pi} electrons, which are directly exposed to molecules in the ambient. The high sensitivity of graphene to the local environment has shown to be both advantageous…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
In this paper we study thermo-electric transport in interacting two-dimensional Dirac-type systems using a phenomenological Boltzmann approach. We consider a setup that can accommodate electrons, holes, and collective modes. In the first…
Bioelectrochemical systems are electrochemical cells that rely on conductive biofilms covering an electrode. We consider the example of a microbial fuel cell, and we derive a dynamic model of ion transport, biochemical reactions and…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
Synchrotron x-ray reflectivity is used to study ion distributions at the liquid-liquid interface between a nitrobenzene solution of tetrabutylammonium tetraphenylborate (TBATPB) and a water solution of tetrabutylammonium bromide (TBABr).…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically changed by dissolved ions is still debated. Based on density…
Motion of chemically driven droplets is analyzed by applying a solvability condition of perturbed hydrodynamic equations affected by the adsorbate concentration. Conditions for traveling bifurcation analogous to a similar transition in…
Liquid water at ambient temperature displays ultrafast molecular motions and concomitant fluctuations of very strong electric fields originating from the dipolar H2O molecules. We show that such random intermolecular fields induce tunnel…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…
Water dimer $(\text{H}_2\text{O})_2$ -- a vital component of the earth's atmosphere -- is an important prototypical hydrogen-bonded system. It provides direct insight into fundamental chemical and biochemical processes, e.g., proton…
Dynamical and statistical behavior of the ionic particles in dissolved salts have long been known, but their hydration shells still raise unsettled questions. We engineered a ``diffusion tunnel diode" that is structurally analogous to the…
We present theory for ion and water transport through reverse osmosis membranes based on a Maxwell-Stefan framework combined with hydrodynamic theory for the reduced motion of particles in thin pores. We include all driving forces and…
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…