Multiscale modeling of aqueous electric double layers

M Becker, P Loche, M Rezaei, A Wolde-Kidan… - Chemical …, 2023 - ACS Publications
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 …

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 …

2023 Roadmap on molecular modelling of electrochemical energy materials

C Zhang, J Cheng, Y Chen, MKY Chan… - Journal of Physics …, 2023 - iopscience.iop.org
New materials for electrochemical energy storage and conversion are the key to the
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 …

Water structuring induces nonuniversal hydration repulsion between polar surfaces: quantitative comparison between molecular simulations, theory, and experiments

A Schlaich, JO Daldrop, B Kowalik, M Kanduč… - Langmuir, 2024 - ACS Publications
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 …

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 …

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 …

Water molecules mute the dependence of the double-layer potential profile on ionic strength

A Limaye, D Suvlu, AP Willard - Faraday Discussions, 2024 - pubs.rsc.org
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 …

Electric field induced associations in the double layer of salt-in-ionic-liquid electrolytes

DM Markiewitz, ZAH Goodwin, M McEldrew… - Faraday …, 2024 - pubs.rsc.org
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 …

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 …