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In this paper we develop an analytical framework for the study of electrochemical impedance of mixed ionic and electronic conductors (MIEC). The framework is based on first-principles and it features the coupling of electrochemical…
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…
The coupling of electric fields to the mechanics of lipid membranes gives rise to intriguing electromechanical behavior, as, for example, evidenced by the deformation of lipid vesicles in external electric fields. Electromechanical effects…
The article presents results of experimental investigations of the water softener in a laboratory installation of uninterruptible countercurrent ion exchange filter, which has a movable layer of ion exchange material. The installation…
Microfluidic channels with embedded ion permselective medium under the application of electric current are commonly used for electrokinetic processes as on-chip ion concentration polarization (ICP) and bioparticle preconcentration to…
In this study, we use the density functional theory (DFT) calculations and the molecular dynamics (MD) simulations to investigate the performance of graphenylene--1 membrane for hydrogen ($H_2$) purification and helium ($He$) separation.…
Strain at surfaces and interfaces play an important role in the optical and electronic properties of materials. MeV ion-induced strain determination in single crystal silicon substrates and in Ag (nanoisland)/Si(111) at surface and…
We report nanoscale patterning of graphene using a helium ion microscope configured for lithography. Helium ion lithography is a direct-write lithography process, comparable to conventional focused ion beam patterning, with no resist or…
Membranes selective to ions of the same charge are increasingly sought for wastewater processing and valuable element recovery. However, while narrow channels are known to be essential, other membrane parameters remain difficult to identify…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
We consider a discrete-continuum model of a biomembrane with embedded particles. While the membrane is represented by a continuous surface, embedded particles are described by rigid discrete objects which are free to move and rotate in…
In multi-phase fluid flow, fluid-structure interaction, and other applications, partial differential equations (PDEs) often arise with discontinuous coefficients and singular sources (e.g., Dirac delta functions). These complexities arise…
The simulations of field-evaporation processes for silicon atoms on various Si(001) surfaces are implemented using the first-principles calculations based on the real-space finite-difference method. We find that the atoms which locate on…
A general method of separating isotopes by centrifuging dissolved chemical compounds in a liquid solution is introduced. This technique can be applied to almost all elements and leads to large separation factors. The method has been…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
Using a scanning electron microscope, we observed a reproducible, discrete distribution of secondary electron intensity stemming from an atomically thick graphene film on a thick insulating substrate. The discrete distribution made it…
In recent years, sequential importance sampling (SIS) has been well developed for sampling contingency tables with linear constraints. In this paper, we apply SIS procedure to 2-dimensional Ising models, which give observations of 0-1…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, high-dimensional datasets generated by MD simulations pose a…