Publications associées à Énergie potentielle électrostatique

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Verification of the Fourier-enhanced 3D finite element Poisson solver of the gyrokinetic full-f code PICLS

Laurent Villard, Stephan Brunner, Moahan Murugappan, Alberto Bottino

We introduce and derive the Fourier -enhanced 3D electrostatic field solver of the gyrokinetic full -f PIC code PICLS. The solver makes use of a Fourier representation in one periodic direction of the domain to make the solving of the system easily paralle ...

Elsevier2024

Global fluid simulation of plasma turbulence in stellarators with the GBS code

Paolo Ricci, Joaquim Loizu Cisquella, António João Caeiro Heitor Coelho

The implementation of three-dimensional magnetic fields, such as the ones of stellarators, in the GBS code (Ricci et al 2012 Plasma Phys. Control. Fusion54 124047; Giacomin et al 2022 J. Comput. Phys.464 111294) is presented, and simulation results are dis ...

IOP Publishing Ltd2024

High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography

Zhenying Zhang, Junming Duan

This paper proposes high-order accurate well-balanced (WB) energy stable (ES) adaptive moving mesh finite difference schemes for the shallow water equations (SWEs) with non flat bottom topography. To enable the construction of the ES schemes on moving mesh ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2023

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Adaptive Symplectic Model Order Reduction Of Parametric Particle-Based Vlasov-Poisson Equation

Jan Sickmann Hesthaven, Nicolò Ripamonti, Cecilia Pagliantini

. High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on a set of para ...

AMER MATHEMATICAL SOC2023

Device, system, and method for ion fragmentation by use of an ion mobility device and messenger tagging

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke

A device for fragmenting ions by collision induced dissociation, the device intended to be used together with a planar ion mobility apparatus, the device including a first conductive grid having a plurality of first openings, the first conductive grid conf ...

2023

Integration of Life Cycle Impact Assessment in Energy System Modelling

François Maréchal, Jonas Schnidrig, Manuele Domenico Margni, Justine Brun

The Paris agreement is the first-ever universally accepted and legally binding agreement on global climate change. It is a bridge between today’s and climate-neutrality policies and strategies before the end of the century. However, government and private ...

2023

Synthesis of polysiloxane elastomers modified with sulfonyl side groups and their electromechanical response

Holger Frauenrath, Yauhen Sheima

Dielectric elastomer transducers are elastic capacitors that respond to mechanical or electrical stress. They can be used in applications such as millimeter-sized soft robots and harvesters of the energy contained in ocean waves. The dielectric component o ...

Royal Society of Chemistry2023

Size dependence of second-harmonic scattering from nanoparticles: Disentangling surface and electrostatic contributions

Sylvie Roke, Arianna Marchioro, Bingxin Chu

Polarimetric angle-resolved second-harmonic scattering (AR-SHS) is an all-optical tool enabling the study of unlabeled interfaces of nano-sized particles in an aqueous solution. As the second harmonic signal is modulated by interference between nonlinear c ...

AIP Publishing2023

3D Printed Acoustically Programmable Soft Microactuators

Mahmut Selman Sakar, Murat Kaynak, Amit Yedidia Dolev

The concept of creating all-mechanical soft microrobotic systems has great potential to address outstanding challenges in biomedical applications, and introduce more sustainable and multifunctional products. To this end, magnetic fields and light have been ...

2023

Grassmannian diffusion maps based surrogate modeling via geometric harmonics

Ketson Roberto Maximiano Dos Santos

A novel surrogate model based on the Grassmannian diffusion maps (GDMaps) and utilizing geometric harmonics (GH) is developed for predicting the response of complex physical phenomena. The method utilizes GDMaps to obtain a low-dimensional representation o ...

Wiley2022

On the durability of surgical masks after simulated handling and wear

Véronique Michaud, Vincent Marc Varanges, Jian Wang, Baris Çaglar, Yann Albert Gérard Lebaupin, René M. Rossi

After the spread of COVID-19, surgical masks became highly recommended to the public. They tend to be handled and used multiple times, which may impact their performance. To evaluate this risk, surgical masks of Type IIR were submitted to four simulated tr ...

Nature Research2022

Polymer Translocation through Nanometer Pores

Maria-Alexandra Paun

In this paper the loaded polymer transport and its escape via a nanometer size aperture, virtually by nanomembrane, the polymer being moved by an exterior electrostatic field, has been studied. Assuming a linear dependency of the friction coefficient on th ...

MDPI2022

A smooth basis for atomistic machine learning

Michele Ceriotti, Kevin Kazuki Huguenin-Dumittan, Filippo Bigi

Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighborhood of each atom in the system. Symmetry considerations support the use of spherical harmonics to ...

AIP Publishing2022

On the scale dependence in the dynamics of frictional rupture: Constant fracture energy versus size-dependent breakdown work

Marie Estelle Solange Violay, François Xavier Thibault Passelègue, Mathias Alexandre David Lebihain, Federica Paglialunga, Fabian Barras

Potential energy stored during the inter-seismic period by tectonic loading around faults is released during earthquakes as radiated energy, frictional dissipation and fracture energy. The latter is of first importance since it is expected to control the n ...

2022

Design of a compliant load cell with adjustable stiffness

Charles Baur, Lennart Rubbert, Michal Stanislaw Smreczak

Manipulation at the sub-micron scale often requires force-sensing capabilities of milli-to nanonewton forces. This article presents a novel design of a compliant load cell with mechanically adjustable stiffness. The system enables adapting force sensitivit ...

2021

Energetics and mixing of thermally driven flows in Hele-Shaw cells

Hugo Nicolás Ulloa Sánchez

Thermally driven flows in fractures play a key role in enhancing the heat transfer and fluid mixing across the Earth’s lithosphere. Yet the energy pathways in such confined environments have not been characterised. Building on Letelier et al. (J. Fluid Mec ...

Cambridge University Press2021

Thermomechanical properties of honeycomb lattices from internal-coordinates potentials: the case of graphene and hexagonal boron nitride

Nicola Marzari, Francesco Libbi

Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very demanding, and can be ...

IOP PUBLISHING LTD2021

Dissociative Sticking Probability of Methane on Pt(110)-(2×1)

Rainer Beck, Ana Gutiérrez González

In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorp ...

2021