Publications associées à Mass density of individual cobalt nanowires

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Thi Ha My Pham, Andreas Züttel, Liping Zhong, Manhui Wei

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

ELSEVIER SCI LTD2023

Scrutinizing thermally stimulated current transients originating from trapped charges in organic semiconductors: A drift-diffusion study

Frank Nüesch, Beat Ruhstaller

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

Active sites on copper-based catalysts for electrochemical CO2 reduction selectively to C2+ products

Jie Zhang

Electrochemical CO2 reduction (eCO2RR) towards value-added chemicals, powered by renewable electricity, is a promising technology for storing the intermittent renewable energy in the form of chemical bonds. Among the various products of eCO2RR, multi-carbo ...

EPFL2022

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Ksenia Briling

Machine learning (ML) algorithms have undergone an explosive development impacting every aspect of computational chemistry. To obtain reliable predictions, one needs to maintain a proper balance between the black-box nature of ML frameworks and the physics ...

AMER INST PHYSICS2021

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

AMER PHYSICAL SOC2020

Discrete Helmholtz charge distribution at liquid-liquid interfaces: Electrocapillarity, capacitance and non-linear spectroscopy studies

Hubert Girault, Grégoire Clément Gschwend

The structure of the polarised interface between two immiscible electrolyte solutions (ITIES) has usually been deduced from electrocapillarity and capacitance measurements. However, these two methods only offer an indirect access to the surface change dens ...

ELSEVIER SCIENCE SA2020

Nature of native atomic defects in ZrTe5 and their impact on the low-energy electronic structure

Helmuth Berger, Oleg Yazyev, Ana Akrap, Shengnan Zhang

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe5 samples, especially given the very small ...

AMER PHYSICAL SOC2020

Transferable Machine-Learning Model of the Electron Density

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Benjamin André René Meyer

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Role of the pedestal position on the pedestal performance in AUG, JET-ILW and TCV and implications for ITER

Patrick Blanchard, Stefano Coda, Benoît Labit, Lenke Horváth, Pamela Solange Valdés Undurraga, Antoine Pierre Emmanuel Alexis Merle, Umar Sheikh

The role of the pedestal position on the pedestal performance has been investigated in AUG, JET-ILW and TCV. When the pedestal is peeling-ballooning (PB) limited, the three machines show a similar behaviour. The outward shift of the pedestal density relati ...

IOP Publishing Ltd2019

Electron density learning of non-covalent systems

Anne-Clémence Corminboeuf, Alberto Fabrizio, Michele Ceriotti, Andrea Grisafi, Benjamin André René Meyer

Chemists continuously harvest the power of non-covalent interactions to control phenomena in both the micro- and macroscopic worlds. From the quantum chemical perspective, the strategies essentially rely upon an in-depth understanding of the physical origi ...

2019

Hydro-chemo-mechanical behavior of a sand/bentonite mixture upon wetting paths

Lyesse Laloui, Alessio Ferrari, Donatella Manca

Sand/bentonite (S/B) mixtures are considered as backfilling materials for nuclear waste storage. The paper presents an experimental campaign that was carried out to investigate the swelling behavior of a S/B mixture, under different hydro-chemo-mechanical ...

HKGES2018

Mechanical energy budget and mixing efficiency for a radiatively heated ice-covered waterbody

Alfred Johny Wüest, Damien Bouffard, Hugo Nicolás Ulloa Sánchez

Ice-covered waterbodies are far from being quiescent systems. In this paper, we investigate ice-covered freshwater basins heated by solar radiation that penetrates across waters with temperatures below or near the temperature of maximum density. In this sc ...

Cambridge University Press2018

Implications of the DFT plus U method on polaron properties in energy materials

Amina Matt

To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...

Amer Physical Soc2017

Spectroscopic investigations of divertor detachment in TCV

Basil Duval, Holger Reimerdes, Benoît Labit, Christian Gabriel Theiler, Wouter Vijvers, Claudio Marini, Federico Nespoli, Cedric Kar-Wai Tsui, Umar Sheikh, Kevin Henricus Annemarie Verhaegh, Nicola Vianello, Roberto Maurizio

The aim of this work is to provide an understanding of detachment at TCV with emphasis on analysis of the Balmer line emission. A new Divertor Spectroscopy System has been developed for this purpose. Further development of Balmer line analysis techniques h ...

Elsevier2017

Localized electronic states at grain boundaries on the surface of graphene and graphite

Oleg Yazyev, Gabriel Albert Autes

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...

Iop Publishing Ltd2016

Computational fluid dynamics with stents: quantitative comparison with particle image velocimetry for three commercial off the shelf intracranial stents

Mohamed Farhat, Pierre Bouillot, Hasan Yilmaz

Background and purpose Validation of computational fluid dynamics (CFD) in stented intracranial aneurysms (IAs) is still lacking, to reliably predict prone to occlusion hemodynamics, probing, in particular, velocity reduction, and flow pattern changes. Thi ...

Bmj Publishing Group2016

The nature of the nonmetal-metal transition in LixCoO2 oxide

Florent Alexandre Boudoire

In this paper we analyze the nature of the nonmetal-metal transition in the LixCoO2 oxide (0.53

Elsevier2014

Koopmans-compliant functionals and their performance against reference molecular data

Nicola Marzari, Giovanni Borghi, Andrea Ferretti

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate density-functional theory, ...

Amer Physical Soc2014

Impact of He and Cr on defect accumulation in ion-irradiated ultrahigh-purity Fe(Cr) alloys

Robin Schäublin, Amuthan Ramar, Anna Prokhodtseva

The effect of He on the primary damage induced by irradiation in ultrahigh-purity (UHP) Fe and Fe(Cr) alloys was investigated by transmission electron microscopy (TEM). Materials were irradiated at room temperature in situ by TEM in a microscope coupled to ...

Pergamon-Elsevier Science Ltd2013

Double-bracket dissipation in kinetic theory for particles with anisotropic interactions

Cesare Tronci

We derive equations of motion for the dynamics of anisotropic particles directly from the dissipative Vlasov kinetic equations, with the dissipation given by the double-bracket approach (double-bracket Vlasov, or DBV). The moments of the DBV equation lead ...

2010