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 …

Structure and nanostructure in ionic liquids

R Hayes, GG Warr, R Atkin - Chemical reviews, 2015 - ACS Publications
Much of chemistry is concerned with the study of reactions and processes in solution, that is,
where liquids are used as solvents. 2, 3 The solvent is the (excess) liquid phase in which …

Microscopic simulations of electrochemical double-layer capacitors

G Jeanmairet, B Rotenberg, M Salanne - Chemical reviews, 2022 - ACS Publications
Electrochemical double-layer capacitors (EDLCs) are devices allowing the storage or
production of electricity. They function through the adsorption of ions from an electrolyte on …

Nanoporous carbon for electrochemical capacitive energy storage

H Shao, YC Wu, Z Lin, PL Taberna… - Chemical Society Reviews, 2020 - pubs.rsc.org
The urgent need for efficient energy storage devices has stimulated a great deal of research
on electrochemical double layer capacitors (EDLCs). This review aims at summarizing the …

Theory and simulations of ionic liquids in nanoconfinement

S Kondrat, G Feng, F Bresme, M Urbakh… - Chemical …, 2023 - ACS Publications
Room-temperature ionic liquids (RTILs) have exciting properties such as nonvolatility, large
electrochemical windows, and remarkable variety, drawing much interest in energy storage …

Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields

D Bedrov, JP Piquemal, O Borodin… - Chemical …, 2019 - ACS Publications
Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

A comprehensive review on batteries and supercapacitors: Development and challenges since their inception

A Dutta, S Mitra, M Basak, T Banerjee - Energy Storage, 2023 - Wiley Online Library
The chemistry underlying the storage phenomena in batteries and supercapacitors has
been known to mankind for quite some time now. Nonetheless, a holistic apprehension of …

Multiscale studies on ionic liquids

K Dong, X Liu, H Dong, X Zhang, S Zhang - Chemical reviews, 2017 - ACS Publications
Ionic liquids (ILs) offer a wide range of promising applications because of their much
enhanced properties. However, further development of such materials depends on the …

New perspectives on the charging mechanisms of supercapacitors

AC Forse, C Merlet, JM Griffin… - Journal of the American …, 2016 - ACS Publications
Supercapacitors (or electric double-layer capacitors) are high-power energy storage devices
that store charge at the interface between porous carbon electrodes and an electrolyte …

Improving the accuracy of atomistic simulations of the electrochemical interface

R Sundararaman, D Vigil-Fowler, K Schwarz - Chemical reviews, 2022 - ACS Publications
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …