Microscopic simulations of electrochemical double-layer capacitors

G Jeanmairet, B Rotenberg, M Salanne - Chemical reviews, 2022 - ACS Publications
Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or
production of electricity. They function through the adsorption of ions from an electrolyte on …

Atomistic modelling approaches to understanding the interfaces of ionic liquid electrolytes for batteries and electrochemical devices

F Chen - Current Opinion in Electrochemistry, 2022 - Elsevier
Interface stability is a core issue in battery research. However, interfacial problems are the
most complex dilemma to solve, and molecular modelling becomes increasingly …

[HTML][HTML] Absence of anomalous underscreening in highly concentrated aqueous electrolytes confined between smooth silica surfaces

S Kumar, P Cats, MB Alotaibi, SC Ayirala… - Journal of colloid and …, 2022 - Elsevier
Recent surface forces apparatus experiments that measured the forces between two mica
surfaces and a series of subsequent theoretical studies suggest the occurrence of universal …

Electrical noise in electrolytes: a theoretical perspective

J Kim, G Pireddu, I Chubak, S Nair, B Rotenberg - Faraday …, 2023 - pubs.rsc.org
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-
scale electrochemistry, NMR relaxometry and surface force balance measurements, all …

Enhanced oil recovery by sacrificing polyelectrolyte to reduce surfactant adsorption: A classical density functional theory study

J Cheng, J Xu, J Yang, W Lv, C Lian, H Liu - Chemical Engineering Science, 2022 - Elsevier
During the process of chemical enhanced oil recovery (CEOR), surfactants are widely used
as they can reduce interfacial tension and change surface wettability, but the huge economic …

Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations

G Stoltz, B Rotenberg - The Journal of Chemical Physics, 2023 - pubs.aip.org
Using Brownian dynamics simulations, we investigate the effects of confinement, adsorption
on surfaces, and ion–ion interactions on the response of confined electrolyte solutions to …

Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamics

G Pireddu, B Rotenberg - Physical Review Letters, 2023 - APS
The frequency-dependent impedance is a fundamental property of electrical components.
We show that it can be determined from the equilibrium dynamical fluctuations of the …

[HTML][HTML] A simple efficient algorithm for molecular simulations of constant potential electrodes

RS Sitlapersad, AR Thornton… - The Journal of chemical …, 2024 - pubs.aip.org
Increasingly, society requires high power, high energy storage devices for applications
ranging from electric vehicles to buffers on the electric grid. Supercapacitors are a promising …

The differential capacitance as a probe for the electric double layer structure and the electrolyte bulk composition

P Cats, R van Roij - The Journal of Chemical Physics, 2021 - pubs.aip.org
In this work, we theoretically study the differential capacitance of an aqueous electrolyte in
contact with a planar electrode, using classical density functional theory, and show how this …

The electrostatic effect and its role in promoting electrocatalytic reactions by specifically adsorbed anions

W Chen, LL Zhang, Z Wei, MK Zhang, J Cai… - Physical Chemistry …, 2023 - pubs.rsc.org
The adsorption of anions and its impact on electrocatalytic reactions are fundamental topics
in electrocatalysis. Previous studies revealed that adsorbed anions display an overall …