Microscopic simulations of electrochemical double-layer capacitors
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 …
production of electricity. They function through the adsorption of ions from an electrolyte on …
Modeling of nanomaterials for supercapacitors: beyond carbon electrodes
Capacitive storage devices allow for fast charge and discharge cycles, making them the
perfect complements to batteries for high power applications. Many materials display …
perfect complements to batteries for high power applications. Many materials display …
A new class of ionically conducting fluorinated ether electrolytes with high electrochemical stability
Increasing battery energy density is greatly desired for applications such as portable
electronics and transportation. However, many next-generation batteries are limited by …
electronics and transportation. However, many next-generation batteries are limited by …
Revisiting OPLS force field parameters for ionic liquid simulations
Our OPLS-2009IL force field parameters (J. Chem. Theory Comput. 2009, 5, 1038–1050)
were originally developed and tested on 68 unique ionic liquids featuring the 1-alkyl-3 …
were originally developed and tested on 68 unique ionic liquids featuring the 1-alkyl-3 …
Theoretical investigation of supramolecular hydrogen-bonded choline chloride-based deep eutectic solvents using density functional theory
The structural properties of choline chloride-based deep eutectic solvents (DESs) are
investigated using the molecular dynamics simulations approach. The effect of different …
investigated using the molecular dynamics simulations approach. The effect of different …
Transferable, polarizable force field for ionic liquids
A general, transferable, polarizable force field for molecular simulation of ionic liquids (ILs)
and their mixtures with molecular compounds is developed. This polarizable model is …
and their mixtures with molecular compounds is developed. This polarizable model is …
OPLS force field for choline chloride-based deep eutectic solvents
Deep eutectic solvents (DES) are a class of solvents frequently composed of choline
chloride and a neutral hydrogen bond donor (HBD) at ratios of 1: 1, 1: 2, or 1: 3, respectively …
chloride and a neutral hydrogen bond donor (HBD) at ratios of 1: 1, 1: 2, or 1: 3, respectively …
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 …
Computational insights into materials and interfaces for capacitive energy storage
Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors
are becoming increasingly important in the field of electrical energy storage. Theoretical …
are becoming increasingly important in the field of electrical energy storage. Theoretical …
[HTML][HTML] Ionic liquids as electrolytes for energy storage applications–A modelling perspective
E Jónsson - Energy Storage Materials, 2020 - Elsevier
Ionic liquids as electrolytes for energy storage devices is a promising field. Here, the various
approaches of how ionic liquids can be modelled are discussed along with how the …
approaches of how ionic liquids can be modelled are discussed along with how the …