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Grand canonical simulations of electrochemical interfaces in implicit solvation models

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Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics

In the field of electrochemical CO2 reduction, both continuum models and molecular dynamics (MD) models have been used to understand the electric double layer (EDL). MD often focuses on the region within a few nm of the electrode, while continuum models ca ...

Amer Chemical Soc2024

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

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The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...

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Soliton gas: Theory, numerics, and experiments

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Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

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Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

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Green hydrogen production using Shewanella oneidensis MR-1 bioanode and cuprous oxide-based photocathode

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In recent years, many efforts have been made to find alternative renewable energy sources that can ideally replace the use of fossil fuels in all aspects. One of the new emerging energy technologies is the bioelectrochemical system, of which two types are ...

EPFL2024

Solvation Free Energies from Machine Learning Molecular Dynamics

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The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

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Second harmonic scattering of nanoparticles: A journey into the electrical double layer

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Elsevier Science Sa2024

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Electrochemical sensors modified with iron oxide nanoparticles/ nanocomposites for voltammetric detection of Pb (II) in water: A review

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Polydopamine-coated photoautotrophic bacteria for improving extracellular electron transfer in living photovoltaics

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Contradict mechanism of long-term magnesium and sodium sulfate attacks of nano silica-modified cement mortars - Experimental and thermodynamic modeling

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The mechanisms of external sulfate attack on cement mortars containing nano silica have been studied under full immersion conditions after 3 years. The sulfate degradation processes were compared between sodium sulfate and magnesium sulfate solutions with ...

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Silvestro Micera, Simone Romeni

A method for optimizing at least one of a geometry, an implantation procedure, and/or stimulation protocol of one or more electrodes for an electrical stimulation of a target structure in a nervous system of a living being by a computer device, the method ...

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Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

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Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

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Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

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Dynamic Behavior of Spatially Confined Sn Clusters and Its Application in Highly Efficient Sodium Storage with High Initial Coulombic Efficiency

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Wiley-V C H Verlag Gmbh2024

Frustrated magnets in the limit of infinite dimensions: Dynamics and disorder-free glass transition

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We study the statistical mechanics and the equilibrium dynamics of a system of classical Heisenberg spins with frustrated interactions on a d -dimensional simple hypercubic lattice, in the limit of infinite dimensionality d -> infinity . In the analysis we ...

Amer Physical Soc2024

Random matrix methods for high-dimensional machine learning models

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In the rapidly evolving landscape of machine learning research, neural networks stand out with their ever-expanding number of parameters and reliance on increasingly large datasets. The financial cost and computational resources required for the training p ...

EPFL2024

Realization of Organocerium-Based Fullerene Molecular Materials Showing Mott Insulator-Type Behavior

Xiaoyu Wang, Pragati Pandey

Electron-rich organocerium complexes (C5Me4H)(3)Ce and [(C5Me5)(2)Ce(ortho-oxa)], with redox potentials E-1/2 = -0.82 V and E-1/2 = -0.86 V versus Fc/Fc(+), respectively, were reacted with fullerene (C-60) in different stoichiometries to obtain molecular m ...

Amer Chemical Soc2024