Molecular simulation of electrode-solution interfaces

L Scalfi, M Salanne, B Rotenberg - Annual Review of Physical …, 2021 - annualreviews.org
Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …

Exploration of the electrical double-layer structure: Influence of electrolyte components on the double-layer capacitance and potential of maximum entropy

RW Haid, X Ding, TK Sarpey, AS Bandarenka… - Current Opinion in …, 2022 - Elsevier
Understanding the electrical double-layer structure is of paramount importance for designing
efficient electrochemical energy conversion systems. Under this aspect, this short review …

Electro-inductive effect dominates vibrational frequency shifts of conjugated probes on gold electrodes

WR Lake, J Meng, JM Dawlaty, T Lian… - Journal of the …, 2023 - ACS Publications
Interfacial electric fields play a critical role in electrocatalysis and are often characterized by
using vibrational probes attached to an electrode surface. Understanding the physical …

A screening condition imposed stochastic approximation for long-range electrostatic correlations

W Gao, Z Hu, Z Xu - Journal of Chemical Theory and Computation, 2023 - ACS Publications
The recent random batch Ewald algorithm, originating from a stochastic approximation,
performs 1 order of magnitude faster than the mainstream algorithms such as the particle …

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

C Bacon, A Serva, C Merlet, P Simon, M Salanne - Electrochimica Acta, 2023 - Elsevier
The performance of supercapacitors is governed by the structure and dynamics of ions at the
solid/liquid interface. At the molecular scale, these properties result from a subtle …

Helmholtz capacitance of aqueous NaCl solutions at the au (100) electrode from polarizable and nonpolarizable molecular dynamics simulations

S Park, JG McDaniel - The Journal of Physical Chemistry C, 2022 - ACS Publications
Aqueous NaCl solutions at gold electrodes serve as prototypical electrochemical interfaces.
A fundamental property of these interfaces is the differential capacitance, from which …

EDL structure of ionic liquid-MXene-based supercapacitor and hydrogen bond role on the interface: a molecular dynamics simulation investigation

Z Wang, J Chen, Y Li, K Dong, Y Yu - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
As a new class of electrodes, MXenes have shown excellent performance in
supercapacitors. At the same time, ionic liquid (IL) electrolytes with wider electrochemical …

CONAN─ Novel Tool to Create and Analyze Liquids in Confined Space

L Dick, B Kirchner - Journal of Chemical Information and …, 2023 - ACS Publications
Modeling of complex liquids at solid surfaces and in confinement is gaining attention due to
an increase in computer power and advancement of simulation techniques. Therefore, tools …

From water solutions to ionic liquids with solid state nanopores as a perspective to study transport and translocation phenomena

S Marion, N Vučemilović‐Alagić, M Špadina… - Small, 2021 - Wiley Online Library
Solid state nanopores are single‐molecular devices governed by nanoscale physics with a
broad potential for technological applications. However, the control of translocation speed in …

Capacitance of Carbon Nanotube/Graphene Composite Electrodes with [BMIM+][BF4]/Acetonitrile: Fixed Voltage Molecular Dynamics Simulations

JG McDaniel - The Journal of Physical Chemistry C, 2022 - ACS Publications
The capacitance of nanoporous carbon electrode materials is dictated by the physical
interactions with electrolyte ions and molecules at the accessible interior electrode surface …