Multiscale modeling of aqueous electric double layers
From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
The dramatic effect of water structure on hydration forces and the electrical double layer
JG Hedley, H Berthoumieux… - The Journal of Physical …, 2023 - ACS Publications
Forces between hydrophilic surfaces mediated by water are important in various systems
from lipid membranes and solid surfaces to colloids and macromolecules, first discovered as …
from lipid membranes and solid surfaces to colloids and macromolecules, first discovered as …
2023 Roadmap on molecular modelling of electrochemical energy materials
New materials for electrochemical energy storage and conversion are the key to the
electrification and sustainable development of our modern societies. Molecular modelling …
electrification and sustainable development of our modern societies. Molecular modelling …
Orientational ordering in nano-confined polar liquids
K Pivnic, JP de Souza, AA Kornyshev, M Urbakh… - Nano Letters, 2023 - ACS Publications
Water and other polar liquids exhibit nanoscale structuring near charged interfaces. When a
polar liquid is confined between two charged surfaces, the interfacial solvent layers begin to …
polar liquid is confined between two charged surfaces, the interfacial solvent layers begin to …
Water structuring induces nonuniversal hydration repulsion between polar surfaces: quantitative comparison between molecular simulations, theory, and experiments
Polar surfaces in water typically repel each other at close separations, even if they are
charge-neutral. This so-called hydration repulsion balances the van der Waals attraction …
charge-neutral. This so-called hydration repulsion balances the van der Waals attraction …
The role of surface material properties on the behavior of ionic liquids in nanoconfinement: A critical review and perspective
I Nesterova, N Kondratyuk, Y Budkov, K Gerke… - arXiv preprint arXiv …, 2024 - arxiv.org
Room temperature ionic liquids show great promise as electrolytes in various technological
applications, such as energy storage or electrotunable lubrication. These applications are …
applications, such as energy storage or electrotunable lubrication. These applications are …
Cluster Formation induced by local dielectric saturation in Restricted Primitive Model Electrolytes
D Ribar, CE Woodward, S Nordholm… - The Journal of Physical …, 2024 - ACS Publications
Experiments using the Surface Force Apparatus (SFA) have found anomalously long-ranged
charge–charge underscreening in concentrated salt solutions. Meanwhile, theory and …
charge–charge underscreening in concentrated salt solutions. Meanwhile, theory and …
Water molecules mute the dependence of the double-layer potential profile on ionic strength
We present the results of molecular dynamics simulations of a nanoscale electrochemical
cell. The simulations include an aqueous electrolyte solution with varying ionic strength (ie …
cell. The simulations include an aqueous electrolyte solution with varying ionic strength (ie …
Electric field induced associations in the double layer of salt-in-ionic-liquid electrolytes
Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage
applications. Upon dissolving alkali metal salts, such as Li or Na based salts, with the same …
applications. Upon dissolving alkali metal salts, such as Li or Na based salts, with the same …
Thermomechanical approach to calculating mechanical stresses in inhomogeneous fluids and its applications to ionic fluids
YA Budkov, NN Kalikin… - Journal of Statistical …, 2024 - iopscience.iop.org
This extended article presents a thermomechanical approach for calculating the stress
tensor from the thermodynamic potential of inhomogeneous fluids and some applications to …
tensor from the thermodynamic potential of inhomogeneous fluids and some applications to …