Publications associées à Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

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

Teacher-Mediated and Student-Led Interaction with a Physics Simulation: Effects on the Learning Experience

Denis Gillet, Juan Carlos Farah

Computer simulations are often used as support material for science education, as they can engage students through inquiry-based learning, promote their active interaction in the experimentation phase, and help them visualize abstract concepts. For instanc ...

2024

Collimation simulations for the FCC-ee

Tatiana Pieloni, Félix Simon Carlier, Guillaume Clément Broggi, Milica Rakic, Giovanni Iadarola, Bruce Roderik

The collimation system of the Future Circular Collider, operating with leptons (FCC-ee), must protect not only the experiments against backgrounds, but also the machine itself from beam losses. With a 17.8 MJ stored energy of the electron and positron beam ...

Iop Publishing Ltd2024

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

Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Paul Scharnhorst

In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

EPFL2024

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

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

High-Resolution Modeling Without Computation Slowdown for PETALE in CROCUS

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

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

An aircraft assembly process formalism and verification method based on semantic modeling and MBSE

Dimitrios Kyritsis, Jinzhi Lu, Xiaochen Zheng

The aircraft assembly system is highly complex involving different stakeholders from multiple domains. The design of such a system requires comprehensive consideration of various industrial scenarios aiming to optimize key performance indicators. Tradition ...

Elsevier Sci Ltd2024

Urban boundary-layer flows in complex terrain: Dynamic interactions during a hot and dry summer season in Phoenix, Arizona

Aldo Brandi

Anthropogenic modification of natural landscapes to urban environments impacts land-atmosphere interactions in the boundary layer. Ample research has demonstrated the effect of such landscape transitions on development of the urban heat island (UHI), but c ...

Wiley2024

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

NBI optimization on SMART and implications for scenario development

Mario Ludovico Podesta, Francesca Maria Poli

The SMall Aspect Ratio Tokamak (SMART) under commissioning at the University of Seville, Spain, aims to explore confinement properties and possible advantages in confinement for compact/spherical tokamaks operating at negative vs. positive triangularity. T ...

Iop Publishing Ltd2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Hybrid ground-state quantum algorithms based on neural Schrödinger forging

Giuseppe Carleo, Sofia Vallecorsa

Entanglement forging based variational algorithms leverage the bipartition of quantum systems for addressing ground-state problems. The primary limitation of these approaches lies in the exponential summation required over the numerous potential basis stat ...

Amer Physical Soc2024

Validation of GBS plasma turbulence simulation of the TJ-K stellarator

Joaquim Loizu Cisquella, Paolo Ricci

We present a validation of a three-dimensional, two-fluid simulation of plasma turbulence in the TJ-K stellarator, a low temperature plasma experiment ideally suited for turbulence measurements. The simulation is carried out by the GBS code, recently adapt ...

IOP Publishing Ltd2023

Model-based constraints for trajectory determination of quad-copters: Design, calibration & merits for direct orientation

Jan Skaloud, Davide Antonio Cucci, Kenneth Joseph Paul

This paper proposes a novel method to improve georeferencing of airborne laser scanning by improved trajectory estimation using Vehicle Dynamic Model. In Vehicle Dynamic Model (VDM), the relationship between the dynamics of the platform and control inputs ...

2023

Traversing Time Dependent Light Fields for Daylight Glare Evaluation

Stephen William Wasilewski

To understand how daylight gives shape and life to architectural spaces, whether existing or imagined, requires quantifying its dynamism and energy. Maintaining these details presents a challenge to simulation and analysis methods that flatten data into di ...

EPFL2023

PINION: physics-informed neural network for accelerating radiative transfer simulations for cosmic reionization

Michele Bianco, Jean-Paul Richard Kneib, Emma Elizabeth Tolley

With the advent of the Square Kilometre Array Observatory (SKAO), scientists will be able to directly observe the Epoch of Reionization by mapping the distribution of neutral hydrogen at different redshifts. While physically motivated results can be simula ...

OXFORD UNIV PRESS2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023