Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00940
Abstract: We describe a method for modeling constant-potential charges in heteroatomic electrodes, keeping pace with the increasing complexity of electrode composition and nanostructure in electrochemical research. The proposed “heteroatomic constant potential method” (HCPM) uses minimal added… read more here.
Keywords: method; mxene; heteroatomic constant; potential method ... See more keywords
Constant-Potential Machine Learning Force Field for the Electrochemical Interface.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c00784
Abstract: Better understanding and prediction of the electrochemical interface require large-scale atomistic simulations. Machine learning force fields (MLFFs) have proven to be an effective approach. However, current MLFFs typically do not account for the effect of… read more here.
Keywords: learning force; electrochemical interface; machine learning; constant potential ... See more keywords
Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approach
Sign Up to like & getrecommendations! Published in 2025 at "Nature Communications"
DOI: 10.1038/s41467-025-58871-7
Abstract: Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum nature of transferring… read more here.
Keywords: canonical constant; constant potential; nuclear quantum; grand canonical ... See more keywords
Constant inner potential DFT for modelling electrochemical systems under constant potential and bias
Sign Up to like & getrecommendations! Published in 2024 at "npj Computational Materials"
DOI: 10.1038/s41524-023-01184-4
Abstract: Electrochemical systems play a decisive role in, e.g. clean energy conversion but understanding their complex chemistry remains an outstanding challenge. Constant potential and grand canonical ensemble (GCE) simulations are indispensable for unraveling the properties of… read more here.
Keywords: fermi level; level; dft; constant potential ... See more keywords
Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Physics"
DOI: 10.1080/00268976.2024.2376895
Abstract: In a recent paper, the effect of concentration fluctuations in a simple fully symmetric model of dilute electrolyte, confined between two planar electrodes, was investigated using constant charge simulations in the vicinity of the solute-solvent… read more here.
Keywords: solvation concentration; concentration fluctuations; constant potential; concentration ... See more keywords
Biosensing Dopamine and L-Epinephrine with Laccase (Trametes pubescens) Immobilized on a Gold Modified Electrode
Sign Up to like & getrecommendations! Published in 2022 at "Biosensors"
DOI: 10.3390/bios12090719
Abstract: Engineering electrode surfaces through the electrodeposition of gold may provide a range of advantages in the context of biosensor development, such as greatly enhanced surface area, improved conductivity and versatile functionalization. In this work we… read more here.
Keywords: gold; dopamine epinephrine; laccase; constant potential ... See more keywords
Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations
Sign Up to like & getrecommendations! Published in 2020 at "Nanomaterials"
DOI: 10.3390/nano10112181
Abstract: In this work, we investigate the effect of the cation structure on the structure and dynamics of the electrode–electrolyte interface using molecular dynamics simulations. A constant potential method is used to capture the behaviour of… read more here.
Keywords: ionic liquid; electric double; investigation ionic; constant potential ... See more keywords