Publications associées à Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)

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

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

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

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

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Zilu Tian

Agent-based simulations have been widely applied in many disciplines, by scientists and engineers alike. Scientists use agent-based simulations to tackle global problems, including alleviating poverty, reducing violence, and predicting the impact of pandem ...

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

Generalizing Bulk-Synchronous Parallel Processing for Data Science: From Data to Threads and Agent-Based Simulations

Christoph Koch, Val Tannen, Zilu Tian, Peter Lindner

We generalize the bulk-synchronous parallel (BSP) processing model to make it better support agent-based simulations. Such simulations frequently exhibit hierarchical structure in their communication patterns which can be exploited to improve performance. ...

2023

Reproducibility Dataset for CRYOWRF v1.0

Michael Lehning, Varun Sharma, Franziska Gerber

This repository contains data required for reproducibility of the results to be published in the associated manuscript. Apart from reproducibility, the attached datasets also serve as templates for new users to adopt CRYOWRF in their research. The datasets ...

2023

Simulating supercontinua from mixed and cascaded nonlinearities

Luis Guillermo Villanueva Torrijo, Tobias Herr, Victor Brasch, Thibault Voumard, Furkan Ayhan

Nonlinear optical frequency conversion is of fundamental importance in photonics and underpins countless of its applications: Sum- and difference-frequency generation in media with quadratic nonlinearity permits reaching otherwise inaccessible wavelength r ...

AIP Publishing2023

STEPS 4.0: Fast and memory-efficient molecular simulations of neurons at the nanoscale

Felix Schürmann, James Gonzalo King, Christos Kotsalos, Pramod Shivaji Kumbhar, Iain Hepburn, Weiliang Chen, Tristan Mathieu Carel, Samuel Marie A Melchior, Omar Awile, Baudouin Paul Michel Maria Joseph Del Marmol, Alessandro Cattabiani, Giacomo Castiglioni, Nicola Cantarutti

Recent advances in computational neuroscience have demonstrated the usefulness and importance of stochastic, spatial reaction-diffusion simulations. However, ever increasing model complexity renders traditional serial solvers, as well as naive parallel imp ...

FRONTIERS MEDIA SA2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Adaptive analysis-aware defeaturing

Ondine Gabrielle Chanon

Removing geometrical details from a complex domain is a classical operation in computer aided design for simulation and manufacturing. This procedure simplifies the meshing process, and it enables faster simulations with less memory requirements. However, ...

EPFL2022

Ontology-based system to support industrial system design for aircraft assembly

Dimitrios Kyritsis, Jinzhi Lu, Xiaochen Zheng

The development of an aircraft industrial system is a complex process which faces the challenge of digital discontinuity in multidisciplinary engineering due to various interfaces between different digital tools, leading to extra development time and costs ...

ELSEVIER2022

Simulation-based Microstructure Imaging: From Forward Signal Modeling to Machine Learning

Jonathan Rafael Patino Lopez

This thesis focuses on the signal modelling of Diffusion-Weighted Magnetic Resonance Imaging (DW-MRI) in the brain's white matter (WM). DW-MRI a non-invasive technique with enormous potential for the study of the brain's microstructure by measuring the dif ...

EPFL2021

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Michele Ceriotti, Gareth Aneurin Tribello, Federico Giberti

Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...

2021

Self-learning surrogate models in superstructure optimization

François Maréchal, Ivan Daniel Kantor, Julia Granacher, Michel Lopez

In this contribution, we propose an algorithm for replacing non-linear process simulation integrated in multi-level optimization of an energy system superstructure with surrogate models. With our approach, we demonstrate that surrogate models are a valid t ...

Elsevier2021

Self-consistent simulation of multi-component plasma turbulence and neutral dynamics in the tokamak boundary

André Calado Coroado

The interaction between neutral particles and the plasma plays a key role in determining the dynamics of the tokamak boundary that, in turn, significantly impact the overall performance of the device. Leveraging the work in Wersal and Ricci [Nucl. Fusion 5 ...

EPFL2021

Enhanced Treatment of Municipal Wastewater Effluents by Fe-TAML/H2O2: Efficiency of Micropollutant Abatement

Urs von Gunten

Combining iron with a tetraamido-macrocyclic ligand (Fe-TAML) as a catalyst and with hydrogen peroxide (H2O2) as the bulk oxidant is a process that has been suggested for the oxidative abatement of micropollutants during water treatment. In this study, the ...

AMER CHEMICAL SOC2021

Reduced-order Models for Simulating Coupled Geometric Instabilities in Steel Beam-columns Under Inelastic Cyclic Straining

Alexander Riley Hartloper

Numerical models that can simulate coupled geometric instabilities in steel beam-columns are required for the seismic assessment of certain steel moment-resisting frames. Reliably simulating coupled instabilities requires that the steel material is precise ...

EPFL2021

Reactions of nitrogen-containing compounds with ozone: kinetics and mechanisms

Sung Eun Lim

Nitrogen-containing moieties are widespread in natural waters in dissolved organic nitrogen and micropollu-tants. They are often susceptible to an electrophilic attack of ozone because of the electron-rich nature of the neutral form of nitrogen in organic ...

EPFL2020