Publications associées à Properties of helium bubbles in covalent systems at the nanoscale: A combined numerical and experimental study

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

Pore size estimation in axon-mimicking microfibers with diffusion-relaxation MRI

Jean-Philippe Thiran, Muhamed Barakovic, Erick Jorge Canales Rodriguez, Marco Pizzolato, Tim Bjørn Dyrby

Purpose: This study aims to evaluate two distinct approaches for fiber radius estimation using diffusion-relaxation MRI data acquired in biomimetic microfiber phantoms that mimic hollow axons. The methods considered are the spherical mean power-law approac ...

Wiley2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Pseudo-Three-Dimensional Analytical Model of Linear Induction Motors for High-Speed Applications

André Hodder, Mario Paolone, Lucien André Félicien Pierrejean, Simone Rametti

Literature on linear induction motors (LIMs) has proposed several approaches to model the behavior of such devices for different applications. In terms of accuracy and fidelity, field analysis-based models are the most relevant. Closed-form or numerical so ...

2024

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

Henrik Moodysson Rønnow, Markus Scholz

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

Iop Publishing Ltd2024

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Engineering SYK Interactions in Disordered Graphene Flakes under Realistic Experimental Conditions

Oleg Yazyev, Yifei Guan, Marta Agnieszka Brzezinska

We model interactions following the Sachdev-Ye-Kitaev (SYK) framework in disordered graphene flakes up to 300 000 atoms in size (-100 nm in diameter) subjected to an out-of-plane magnetic field B of 5-20 Tesla within the tight-binding formalism. We investi ...

AMER PHYSICAL SOC2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

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

Validation of 2D T e and n e measurements made with Helium imaging spectroscopy in the volume of the TCV divertor

Patrick Blanchard, Basil Duval, Holger Reimerdes, Christian Gabriel Theiler, Hugo De Oliveira, Cedric Kar-Wai Tsui, Nicola Offeddu, Filippo Bagnato, Lorenzo Martinelli, Sophie Danielle Angelica Gorno, Claudia Colandrea, Dmytry Mykytchuk, Artur Perek

Multi-spectral imaging of helium atomic emission (HeMSI) has been used to create 2D poloidal maps of T-e and ne in TCV's divertor. To achieve these measurements, TCV's MANTIS multispectral cameras (Perek et al 2019 Rev. Sci. Instrum. 90 123514) simultaneou ...

IOP Publishing Ltd2023

Progress in the design and manufacturing of the EDIPO 2 cryostat

Pierluigi Bruzzone, Kamil Sedlák, Roberto Guarino, Evgeny Solodko

A major upgrade of the European DIPOle (EDIPO) test facility, which will allow the testing of superconducting samples both for fusion and for high-energy physics applications, is taking place at the Swiss Plasma Center. With a target background field of 15 ...

2023

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Kevin Rossi

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

Experimental study of stability, quench propagation and detection methods on 15 kA sub-scale HTS fusion conductors in SULTAN

Pierluigi Bruzzone, Kamil Sedlák, Nikolay Bykovskiy, Ortensia Dicuonzo

High-temperature superconductors (HTSs) enable exclusive operating conditions for fusion magnets, boosting their performance up to 20 T generated magnetic fields in the temperature range from 4 K to 20 K. One of the main technological issues of HTS conduct ...

2023

Numerical Study of the Optical Response of ITO-In2O3 Core-Shell Nanocrystals for Multispectral Electromagnetic Shielding

Nicolò Petrini, Michele Ghini

Nowadays materials to protect equipment from unwanted multispectral electromagnetic waves are needed in a broad range of applications including electronics, medical, military and aerospace. However, the shielding materials currently in use are bulky and wo ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023