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 …
Water at charged interfaces
The ubiquity of aqueous solutions in contact with charged surfaces and the realization that
the molecular-level details of water–surface interactions often determine interfacial functions …
the molecular-level details of water–surface interactions often determine interfacial functions …
Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
Materials Screening by the Descriptor Gmax(η): The Free-Energy Span Model in Electrocatalysis
To move from fossil-based energy resources to a society based on renewables, electrode
materials free of precious noble metals are required to efficiently catalyze electrochemical …
materials free of precious noble metals are required to efficiently catalyze electrochemical …
Multiscale modeling of aqueous electric double layers
From the stability of colloidal suspensions to the charging of electrodes, electric double
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
layers play a pivotal role in aqueous systems. The interactions between interfaces, water …
Confined water's dielectric constant reduction is due to the surrounding low dielectric media and not to interfacial molecular ordering
JF Olivieri, JT Hynes, D Laage - The Journal of Physical Chemistry …, 2021 - ACS Publications
Liquid water confined within nanometer-sized channels exhibits a surprisingly low dielectric
constant along the direction orthogonal to the channel walls. This is typically assumed to …
constant along the direction orthogonal to the channel walls. This is typically assumed to …
Modeling Electrified Pt(111)-Had/Water Interfaces from Ab Initio Molecular Dynamics
Unraveling the atomistic structures of electric double layers (EDL) at electrified interfaces is
of paramount importance for understanding the mechanisms of electrocatalytic reactions …
of paramount importance for understanding the mechanisms of electrocatalytic reactions …
Modeling the solid electrolyte interphase: Machine learning as a game changer?
The solid electrolyte interphase (SEI) is a complex passivation layer that forms in situ on
many battery electrodes such as lithium‐intercalated graphite or lithium metal anodes. Its …
many battery electrodes such as lithium‐intercalated graphite or lithium metal anodes. Its …
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 …
Recent progress toward ab initio modeling of electrocatalysis
Electrode potential is the key factor for controlling electrocatalytic reactions at
electrochemical interfaces, and moreover, it is also known that the pH and solutes (eg …
electrochemical interfaces, and moreover, it is also known that the pH and solutes (eg …