Molecular simulation of electrode-solution interfaces
Many key industrial processes, from electricity production, conversion, and storage to
electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the …
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 …
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
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 …
controllable switching between closed (impermeable) and open (permeable) states. A …
One-step electric-field driven methane and formaldehyde synthesis from liquid methanol
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 …
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
With the ubiquity of touch screens and the commercialization of electroadhesion‐based
surface haptic devices, modeling tools that capture the multiphysical phenomena within the …
surface haptic devices, modeling tools that capture the multiphysical phenomena within the …
Solvent–solvent correlations across graphene: the effect of image charges
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 …
(CA) also reflects the character of the supporting material. Measurements and molecular …
Dynamical insights into the mechanism of a droplet detachment from a fiber
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 …
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
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 …
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
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 …
fields, using molecular dynamics simulations. In particular, we monitor the changes in …
Mechanism investigation of coalescence behaviors of conducting droplets by molecular dynamics simulations
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 …
droplets (complete, partial, and non-coalescence) can occur by adjusting the strength of the …