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 …

MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

A Marin-Laflèche, M Haefele, L Scalfi… - Journal of Open …, 2020 - hal.sorbonne-universite.fr
Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries,
fuelcells, supercapacitors, solar cells, etc. It is therefore at the core of many research …

Voltage gating of a biomimetic nanopore: electrowetting of a hydrophobic barrier

JL Trick, C Song, EJ Wallace, MSP Sansom - ACS nano, 2017 - ACS Publications
It is desirable that nanopores that are components of biosensors are gated, ie, capable of
controllable switching between closed (impermeable) and open (permeable) states. A …

One-step electric-field driven methane and formaldehyde synthesis from liquid methanol

G Cassone, F Pietrucci, F Saija, F Guyot, AM Saitta - Chemical science, 2017 - pubs.rsc.org
The reaction pathways connecting methanol to methane and formaldehyde are among the
most emblematic in chemistry because of their outstanding interest in the fields of energy …

Nanotexture shape and surface energy impact on electroadhesive human–machine interface performance

X Li, Y Ma, C Choi, X Ma, S Chatterjee… - Advanced …, 2021 - Wiley Online Library
With the ubiquity of touch screens and the commercialization of electroadhesion‐based
surface haptic devices, modeling tools that capture the multiphysical phenomena within the …

Solvent–solvent correlations across graphene: the effect of image charges

N Ojaghlou, D Bratko, M Salanne, M Shafiei, A Luzar - ACS nano, 2020 - ACS Publications
Wetting experiments show pure graphene to be weakly hydrophilic, but its contact angle
(CA) also reflects the character of the supporting material. Measurements and molecular …

Dynamical insights into the mechanism of a droplet detachment from a fiber

N Ojaghlou, HV Tafreshi, D Bratko, A Luzar - Soft matter, 2018 - pubs.rsc.org
Quantifying the detachment behavior of a droplet from a fiber is important in many
applications such as fog harvesting, oil–water separation, or water management in fuel cells …

Ionic diffusion and proton transfer in aqueous solutions of alkali metal salts

G Cassone, F Creazzo, PV Giaquinta… - Physical Chemistry …, 2017 - pubs.rsc.org
We report on a series of ab initio molecular dynamics investigations on LiCl, NaCl, and KCl
aqueous solutions under the effect of static electric fields. We have found that although in …

Anisotropic structure and dynamics of water under static electric fields

M Shafiei, M von Domaros, D Bratko… - The Journal of Chemical …, 2019 - pubs.aip.org
We study the structure and dynamics of water subject to a range of static external electric
fields, using molecular dynamics simulations. In particular, we monitor the changes in …

Mechanism investigation of coalescence behaviors of conducting droplets by molecular dynamics simulations

H Dong, Y Liu, Y Zhou, T Liu, M Li, Z Yang - Colloids and Surfaces A …, 2019 - Elsevier
In the presence of an electric field, three different coalescence behaviors of two conducting
droplets (complete, partial, and non-coalescence) can occur by adjusting the strength of the …