Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Applications of 2D MXenes in energy conversion and storage systems
Transition metal carbides and nitrides (MXenes), a family of two-dimensional (2D) inorganic
compounds, are materials composed of a few atomic layers of transition metal carbides …
compounds, are materials composed of a few atomic layers of transition metal carbides …
Microstructural and dynamical heterogeneities in ionic liquids
Ionic liquids (ILs) are a special category of molten salts solely composed of ions with varied
molecular symmetry and charge delocalization. The versatility in combining varied cation …
molecular symmetry and charge delocalization. The versatility in combining varied cation …
Ionic liquids for supercapacitor applications
M Salanne - Ionic Liquids II, 2018 - Springer
Supercapacitors are electrochemical energy storage devices in which the charge is
accumulated through the adsorption of ions from an electrolyte on the surface of the …
accumulated through the adsorption of ions from an electrolyte on the surface of the …
Bulk and interfacial structures of reline deep eutectic solvent: A molecular dynamics study
We apply all-atom molecular dynamics simulations to describe the bulk morphology and
interfacial structure of reline, a deep eutectic solvent comprising choline chloride and urea in …
interfacial structure of reline, a deep eutectic solvent comprising choline chloride and urea in …
Two-dimensional MXenes: recent emerging applications
MXenes, are a rapidly growing family of two-dimensional materials exhibiting outstanding
electronic, optical, mechanical, and thermal properties with versatile transition metal and …
electronic, optical, mechanical, and thermal properties with versatile transition metal and …
On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors
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 …
solid/liquid interface. At the molecular scale, these properties result from a subtle …
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 …
most complex dilemma to solve, and molecular modelling becomes increasingly …
Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid–water mixtures
B Docampo-Álvarez, V Gómez-González… - Journal of Physics …, 2016 - iopscience.iop.org
This work describes the behaviour of water molecules in 1-butyl-3-methylimidazolium
tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means …
tetrafluoroborate ionic liquid under nanoconfinement, between graphene sheets. By means …
Graphene–ionic liquid interfacial potential drop from density functional theory-based molecular dynamics simulations
Ionic liquids (ILs) are promising electrolytes for electrochemical applications due to their
remarkable stability and high charge density. Molecular dynamics simulations are essential …
remarkable stability and high charge density. Molecular dynamics simulations are essential …