Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Determination of surface potential and electrical double-layer structure at the aqueous electrolyte-nanoparticle interface
The structure of the electrical double layer has been debated for well over a century, since it
mediates colloidal interactions, regulates surface structure, controls reactivity, sets …
mediates colloidal interactions, regulates surface structure, controls reactivity, sets …
Incorporation of ion and solvent structure into mean-field modeling of the electric double layer
An electric double layer forms when the small mobile ions of an electrolyte interact with an
extended charged object, a macroion. The competition between electrostatic attraction and …
extended charged object, a macroion. The competition between electrostatic attraction and …
Mean-field theory of electrical double layer in ionic liquids with account of short-range correlations
We develop the theory of the electrical double layer in ionic liquids as proposed earlier by
Kornyshev (2007). In the free energy function we keep the so called 'short-range correlation …
Kornyshev (2007). In the free energy function we keep the so called 'short-range correlation …
Emergence of a stern layer from the incorporation of hydration interactions into the Gouy–Chapman model of the electrical double layer
In one of the most commonly used phenomenological descriptions of the electrical double
layer, a charged solid surface and a diffuse region of mobile ions are separated from each …
layer, a charged solid surface and a diffuse region of mobile ions are separated from each …
Theory of surface forces in multivalent electrolytes
Aqueous electrolyte solutions containing multivalent ions exhibit various intriguing
properties, including attraction between like-charged colloidal particles, which results from …
properties, including attraction between like-charged colloidal particles, which results from …
Effects of confinement and ion adsorption in ionic liquid supercapacitors with nanoporous electrodes
Z Lian, H Chao, ZG Wang - ACS nano, 2021 - ACS Publications
We investigate the effects of pore size and ion adsorption on the room-temperature ionic
liquid capacitor with nanoporous electrodes, with a focus on optimizing the capacitance and …
liquid capacitor with nanoporous electrodes, with a focus on optimizing the capacitance and …
Electrical double layers: effects of asymmetry in electrolyte valence on steric effects, dielectric decrement, and ion–ion correlations
A Gupta, HA Stone - Langmuir, 2018 - ACS Publications
We study the effects of asymmetry in electrolyte valence (ie, non z: z electrolytes) on mean
field theory of the electrical double layer. Specifically, we study the effect of valence …
field theory of the electrical double layer. Specifically, we study the effect of valence …
Electrocatalysis beyond the computational hydrogen electrode
H Oberhofer - Handbook of Materials Modeling: Applications: Current …, 2020 - Springer
The computational hydrogen electrode approach allows the alignment of theoretical
electrochemical potentials calculated with ab initio methods to those measured in …
electrochemical potentials calculated with ab initio methods to those measured in …
Exponential increase in an ionic signal: a dominant role of the space charge effect on the outer surface of nanochannels
X Wu, Y Li, H Xu, Y Chen, H Mao, Q Ma, Q Du… - Analytical …, 2021 - ACS Publications
Nanochannels have advantage in sensitive analyses due to the confinement effects on ionic
signal in nano-or sub-nanometric confines but could realize further gains by optimizing …
signal in nano-or sub-nanometric confines but could realize further gains by optimizing …