Related papers: Finite Field Methods for the Supercell Modelling o…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
We report on electronic transport measurements of dual-gated nano-devices of the low-carrier density topological insulator Bi1.5Sb0.5Te1.7Se1.3. In all devices the upper and lower surface states are independently tunable to the Dirac point…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
We study, using Monte Carlo simulations, the interaction between infinite heterogeneously charged surfaces inside an electrolyte solution. The surfaces are overall neutral with quenched charged domains. An average over the quenched disorder…
Surface-bound electric charge on polymer materials can strongly influence droplet behaviour and solid-liquid charge transfer, but the mechanisms and the means to control these effects remain unclear. In this work, we systematically…
We investigate a double-layer of penetrable ions near a charged wall. We find a new mechanism for charge reversal that occurs in the weak-coupling regime and, accordingly, the system is suitable for the mean-field analysis. The…
Whereas the majority of ions in the bulk of a solvent-free ionic liquid is bound into clusters, this is expected to change in the electrical double layer (EDL), in which the resulting electric field 'prefers' to interact with electrical…
Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…
The development of advanced electrochemical devices for energy conversion and storage requires fine tuning of electrode reactions, which can be accomplished by altering the electrode/solution interface structure. Particularly, in case of an…
An electric double layer capacitor (EDLC) stores energy by modulating the spatial distribution of ions in the electrolytic solution that it contains. We determine the mean-field time scales for planar EDLC relaxation to equilibrium, after a…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
In this paper the problem of surface charge of the lipid membrane immersed in the physiological solution is considered. It is shown that both side of the bilayer phospholipid membrane surface are negatively charged. A self-consistent model…
A thin-interface phase-field model of electrochemical interfaces is developed based on Marcus kinetics for concentrated solutions, and used to simulate dendrite growth during electrodeposition of metals. The model is derived in the grand…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
For the structure of the thin electrical double layer~(EDL) and the property related to the EDL capacitance, we analyze boundary layer solutions (corresponding to the electrostatic potential) of a non-local elliptic equation which is a…
Uncompensated charges do not occur in Nature and any local charge should be a result of charge separation. Dissociable chemical groups at interfaces in contact with ions in solution, whose chemical equilibrium depends both on short-range…
All-solid-state batteries are seen as promising candidates to replace conventional batteries with liquid electrolytes in many applications. However, they are not yet feasible for many relevant applications. One particular question of…
The structural diversity of the solute molecules involved in biomolecular processes necessitates the characterization of the forces between charged macromolecules beyond the point-ion description. From the field theoretic partition function…
The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…