Concept
Énergie potentielle électrostatique
Publications associées (165)
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 ...
EPFL2024Verification of the Fourier-enhanced 3D finite element Poisson solver of the gyrokinetic full-f code PICLS
Laurent Villard, Stephan Brunner, Alberto Bottino, Moahan Murugappan
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 ...
Elsevier2024Global fluid simulation of plasma turbulence in stellarators with the GBS code
Paolo Ricci, Joaquim Loizu Cisquella
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 ...
2024Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation
Flavins play an important role in many oxidation and reduction processes in biological systems. For example, flavin adenine dinucleotide (FAD) and flavin mononucleotide (FMN) are common cofactors found in enzymatic proteins that use the special redox prope ...
Amer Chemical Soc2024High-order accurate well-balanced energy stable adaptive moving mesh finite difference schemes for the shallow water equations with non-flat bottom topography
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 SCIENCE2023Predicting 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 ...
Washington2023Adaptive 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 SOC2023Device, 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 ...
2023Integration of Life Cycle Impact Assessment in Energy System Modelling
François Maréchal, Jonas Schnidrig, 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 ...
2023Synthesis 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 SOC CHEMISTRY2023