Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries

N Yao, X Chen, ZH Fu, Q Zhang - Chemical Reviews, 2022 - ACS Publications
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

Two-dimensional (2D) materials beyond graphene in cancer drug delivery, photothermal and photodynamic therapy, recent advances and challenges ahead: A …

MJ Molaei - Journal of Drug Delivery Science and Technology, 2021 - Elsevier
Since the discovery of graphene with its exceptional properties which led to several
biomedical applications, other 2D materials beyond graphene have been synthesized and …

Evaluation of static differential capacitance at the [C 4 mim+][TFSA−]/electrode interface using molecular dynamics simulation combined with electrochemical surface …

S Zhang, N Nishi, S Katakura, T Sakka - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
Molecular dynamic (MD) simulations have been performed for 1-butyl-3-methylimidazolium
bis (trifluoromethanesulfonyl) amide ([C4mim+][TFSA−]), an ionic liquid (IL), on a charged …

Electronic and optical properties of borophene and graphene with an adsorbed ionic liquid: A density functional theory study

K Zhour, JM Otero-Mato, FEH Hassan, H Fahs… - Journal of Molecular …, 2020 - Elsevier
We present a comparative density functional theory study of the electronic and optical
properties of graphene and borophene with an adsorbed ionic liquid. The Dirac cones of …

[HTML][HTML] Ionic liquid/metal salt mixtures at the graphene interface: A density functional theory approach

A Rivera-Pousa, JM Otero-Mato… - Journal of Molecular …, 2023 - Elsevier
The interaction of graphene sheets with metal cations is very relevant because of the
modifications that are induced in the electrochemical properties of the 2D material. Ionic …

Tuning the hybrid borophene−/graphene-ionic liquid interface: Effect of metal cations on the electronic and photonic properties

K Zhour, JM Otero-Mato, FEH Hassan, H Fahs… - Journal of Molecular …, 2021 - Elsevier
A density functional theory study of the effect of the adsorption of a mixture of potassium salt
and an imidazolium-based ionic liquid on the electronic and optical properties of graphene …

Nanoconfined ionic liquids: A computational study

JM Otero-Mato, H Montes-Campos, O Cabeza… - Journal of Molecular …, 2020 - Elsevier
In this work we study how the properties of ionic liquids change upon confinement between
two walls at various nanometric distances. We also find a correlation between the dynamic …

Computational study of the structure of ternary ionic liquid/salt/polymer electrolytes based on protic ionic liquids

JM Otero-Mato, A Rivera-Pousa… - Journal of Molecular …, 2021 - Elsevier
The stability of binary mixtures of several protic ionic liquids (ethylammonium nitrate,
ethylammonium acetate and ethylammonium tetrafluoroborate) with polyethylene oxide is …

[PDF][PDF] Investigation of Plasmonic Properties of Graphene Doped with Potassium using DFT

K Zhour - 2021 - researchgate.net
Graphene is a promising plasmonic material that can overpass the drawbacks of the
currently used metals for plasmonic applications. Over the last decade, graphene has drawn …