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Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

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 ...

Amer Chemical Soc2024

Numerical Study of the Attosecond Free-Electron Laser Pulse Generation in the Soft X-ray Regime at the SwissFEL

Longdi Zhu

Isolated attosecond pulses from an X-ray free-electron laser are in high demand for attosecond science, which enables the probing of electron dynamics by X-ray nonlinear spectroscopy and single-particle imaging. The aim of this thesis is to simulate attos ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

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

A comprehensive stroke risk assessment by combining atrial computational fluid dynamics simulations and functional patient data

Alfio Quarteroni

Stroke, a major global health concern often rooted in cardiac dynamics, demands precise risk evaluation for targeted intervention. Current risk models, like the CHA 2 DS 2 -VASc \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepa ...

Nature Portfolio2024

Seeking the new, learning from the unexpected: Computational models of surprise and novelty in the brain

Alireza Modirshanechi

Human babies have a natural desire to interact with new toys and objects, through which they learn how the world around them works, e.g., that glass shatters when dropped, but a rubber ball does not. When their predictions are proven incorrect, such as whe ...

EPFL2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

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

High-Resolution Modeling Without Computation Slowdown for PETALE in CROCUS

Andreas Pautz, Vincent Pierre Lamirand, Axel Guy Marie Laureau, Thomas Jean-François Ligonnet

In a collaboration between Ecole Polytechnique Fédérale de Lausanne (EPFL) and CEA, in the fall of 2020, the experimental Programme d’Étude en Transmission de l’Acier Lourd et ses Eléments (PETALE) was successfully carried out in the CROCUS reactor of EPFL ...

2024

Iterative removal of sources to model the turbulent electromotive force

Salim Bennouna, Abhijit Bhausaheb Bendre

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Oxford Univ Press2024

Impact of beam-coupling impedance on the Schottky spectrum of bunched beam

Tatiana Pieloni, Nicolas Frank Mounet, Christophe Emmanuel R. Lannoy

The Schottky monitors of the Large Hadron Collider (LHC) can be used for non-invasive beam diagnostics to estimate various bunch characteristics, such as tune, chromaticity, bunch profile or synchrotron frequency distribution. However, collective effects, ...

Iop Publishing Ltd2024

Impact of beam-beam effects on absolute luminosity calibrations at the CERN Large Hadron Collider

Tatiana Pieloni, Claudia Tambasco

At the Large Hadron Collider (LHC), absolute luminosity calibrations obtained by the van der Meer (vdM) method are affected by the mutual electromagnetic interaction of the two beams. The colliding bunches experience relative orbit shifts, as well as optic ...

Springer2024

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Paolo Pegolo

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Amer Chemical Soc2024

Influence of fiber orientation on the tensile behavior of UHPFRC and reinforced UHPFRC under static and fatigue loadings

Jian Zhan

Ultra-high performance fiber reinforced cementitious composite (UHPFRC) is a modern class of cementitious building materials. Because of its superior mechanical properties and durability, it is increasingly used globally to rehabilitate, strengthen and mod ...

EPFL2024