Related papers: A concise tutorial review of reverse osmosis and e…
What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular Energy Decomposition Analysis (EDA) methods? With the rise…
We present a comprehensive density-functional theory study addressing the adsorption, dissociation and successive diffusion of water molecules on the two regular terminations of SrTiO3(001). Combining the obtained supercell-geometry…
We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Coordinated operation of alkaline water electrolysis (AWE) systems with multiple electrolyzers under fluctuating renewable power input is challenging due to varying power availability and dynamic safety constraints. Moreover, the…
Electron transfer (ET) reactions underpin energy conversion and chemical transformations in both biological and abiological systems. The efficiency of any ET process relies on achieving a desired ET rate within an optimal driving force…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
The optimal functioning of nanopore-based biosensing tools necessitates rapid polymer capture from the ion reservoir. We identify an ionic correlation-induced transport mechanism that provides this condition without the chemical…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
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…
The low efficiency of commercially-used reverse osmosis (RO) membranes has been the main obstacle in seawater desalination application. Here, we report the auspicious performance, through molecular dynamics simulations, of a seawater…
Simulating turbulence is critical for many societally important applications in aerospace engineering, environmental science, the energy industry, and biomedicine. Large eddy simulation (LES) has been widely used as an alternative to direct…
Numerical simulations of the Navier-Stokes, Nernst-Planck, and the Poisson equations are employed to describe the transport processes in an aqueous electrolyte in a parallel-plate nanochannel, where surface-acoustic waves (SAWs) are…
We review recent dissipative particle dynamics (DPD) simulations of electrolyte flow in nanochannels. A method is presented by which the slip length $delta_B$ at the channel boundaries can be tuned systematically from negative to infinity…
Electro- and diffusio- phoresis of particles correspond respectively to the transport of particles under electric field and solute concentration gradients. Such interfacial transport phenomena take their origin in a diffuse layer close to…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
In this paper we report the theory describing the electro-osmotic flow in charged nanopores with constant radius and charge density driven by alternating current. We solve the ion and solution transport in unsteady conditions as described…
Forward Osmosis (FO) is a promising low-energy membrane separation technology, but challenges in accurately modelling its water flux (Jw) persist due to complex internal mass transfer phenomena. Traditional mechanistic models struggle with…
Diffraction of light at lateral inhomogenities is a central process in the near-field studies of nanoscale phenomena, especially the propagation of surface waves. Theoretical description of this process is extremely challenging due to…
Being able to quantify the corrosion of ferromagnetic water pipeline is a critical task for avoiding pipe failures. This task is often performed with Non-Destructive Evaluation (NDE) technologies and solving the inverse modeling of the…