Publications associées à Formulation reproducing the ignition delays simulated by a detailed mechanism: Application to n-heptane combustion

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

Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors

Anna Fontcuberta i Morral, Elias Zsolt Stutz, Andrea Giunto, Santhanu Panikar Ramanandan, Iléane Tiphaine Françoise Marie Lefevre, Mirjana Dimitrievska

Barium zirconium sulfide (BaZrS3) is an earth-abundant and environmentally friendly chalcogenide perovskite with promising properties for various energy conversion applications. Recently, sulfurization of oxide precursors has been suggested as a viable sol ...

IOP Publishing Ltd2023

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - part 1: The dark side of peroxide

César Pulgarin, Stefanos Giannakis, Ling Feng

The present bi-partite work describes the development and validation of a mechanistic kinetic model of SODIS E. coli inactivation, enhanced with H2O2. In this first part, the mechanism of the baseline dark phenomena is modelled. A mechanistic model involvi ...

ELSEVIER SCIENCE SA2022

Mechanistic modelling of solar disinfection (SODIS) kinetics of Escherichia coli, enhanced with H2O2 - Part 2: Shine on you, crazy peroxide

César Pulgarin, Stefanos Giannakis, Ling Feng

In this second part of the development of a mechanistic kinetic model of the solar inactivation of E. coli enhanced with hydrogen peroxide, we evaluate the mechanisms based on photonic inactivation and integrate them into the kinetic model of the dark proc ...

ELSEVIER SCIENCE SA2022

Oxygen diffusion in garnet: Experimental calibration and implications for timescales of metamorphic processes and retention of primary O isotopic signatures

Anders Meibom, Stéphane Laurent Escrig

Knowledge of oxygen diffusion in garnet is crucial for a correct interpretation of oxygen isotope signatures in natural samples. A series of experiments was undertaken to determine the diffusivity of oxygen in garnet, which remains poorly constrained. The ...

MINERALOGICAL SOC AMER2022

Relaxation time shift of Cobalt related internal friction peak in WC-Co cemented carbide

Daniele Mari, Samy Adjam, Lucas Eric Jacques Degeneve

Cemented carbides are widely used in the cutting tools industry for their mechanical properties. They are composite materials made of hard tungsten carbide grains jointed together by a ductile cobalt binder. Due to the extreme conditions of use of the tool ...

ELSEVIER SCIENCE SA2022

Systematic investigations of uranium carbide composites oxidation from micro- to nano-scale: Application to waste disposal

Nhât-Tân Vuong

The production of radioisotope beams at the ISOLDE (Isotope Separator OnLine DEvice) facility at CERN is achieved by irradiating target materials (e.g. uranium carbides and metal foils) with protons. The materials are usually operated at temperatures above ...

EPFL2021

Studies of cold chemistry in crossed and merged neutral beams

Silvia Tanteri

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

EPFL2021

Study of He/Ne+Ar, Kr, N2, H2, D2 Chemi-Ionization Reactions by Electron Velocity-Map Imaging

Andreas Osterwalder, Junwen Zou, Sean Dennis Steven Gordon, Silvia Tanteri

The chemi-ionization of Ar, Kr, N2, H2, and D2 by Ne(3P2) and of Ar, Kr, and N2 by He(3S1) was studied by electron velocity map imaging (e-VMI) in a crossed molecular beam experiment. A curved magnetic hexapole was used to state-select the metastable speci ...

2021

Intermolecular Pd(0)-Catalyzed Atropo-enantioselective C-H Arylation of Heteroarenes and Other Investigations into the Enantioselective Activation of Challenging C(sp3)-H Bonds

Qui-Hien Nguyen

The direct construction of stereogenic axes by enantioselective C-H arylation has been regarded as a very challenging transformation. Very few examples have been reported, despite the indisputable straight-forwardness of the methodology. This is due to the ...

EPFL2021

Hydrogen production on demand by redox-mediated electrocatalysis: A kinetic study

Hubert Girault, Sunny Isaïe Maye, Danick Reynard

Producing hydrogen from water using a redox mediator on solid electrocatalyst particles in a reactor offers several advantages over classical electrolysis in terms of safety, membrane degradation, purity and flexibility. Herein, vanadium-mediated hydrogen ...

ELSEVIER SCIENCE SA2021

Revisiting the concept of extents for chemical reaction systems using an enthalpy balance

Dominique Bonvin, Diogo Filipe Mateus Rodrigues

For the investigation of complex reaction systems, it has been proposed to decouple the various rate processes using a linear time-invariant transformation that is constructed from knowledge of stoichiometry, reaction enthalpies, inlet compositions and tem ...

PERGAMON-ELSEVIER SCIENCE LTD2020

In-core dosimetry for the validation of neutron spectra in the CROCUS reactor

Pavel Frajtag, Andreas Pautz, Vincent Pierre Lamirand, Axel Guy Marie Laureau, Yifeng Jiang

The present article describes the preliminary validation study of simulated in-core and reflector n eutron spectra in preparation of oncoming experimental programs in the zero-power reactor CROCUS at EPFL. For this purpose, a set of activation foils were i ...

E D P SCIENCES2020

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Kun Zhao

Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...

EPFL2020

Molecular Engineering of Electrode Surfaces for Electrocatalysis

Patrick Eduard Alexa

Electrocatalysts play an important part on the route towards environmental friendly energy sources. They support modern technologies like fuel cells to move further away from the utilization of fossil fuels and the resulting CO2 emission into our atmospher ...

EPFL2020

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

Investigation of the heterogeneously catalysed gas phase CO2 hydrogenation reaction: Development of analysis methods and reaction analysis on pristine metal catalysts

Robin Tobias Andreas Mutschler

The aim of this thesis is to contribute to the development of analysis methods that enable an improved investigation of the CO2 hydrogenation reaction such as quantitative mass spectrometry and infrared thermography. Furthermore, the contribution is in the ...

EPFL2019

Dynamic wetting in pressure-infiltration of ceramic particle preforms by molten metal

Gionata Schneider

This thesis investigates the interaction between mechanically induced flow of a liquid metal into a porous solid, and kinetic effects at the triple line. The approach is experimental and focuses on metal-ceramic systems for which the literature gives value ...

EPFL2019

Solar cooking potential in Switzerland: Nodal modelling and optimization

Andreas Schueler, Josef Andreas Schuler, Olivia Valérie Charlotte Bouvard, Timothée Chatelain, Luc Burnier, Dasaraden Mauree, Samson Taylor, Jérémy Jacques Antonin Fleury

Solar cooking is one possible solution to reduce the domination of fossil fuel in the domestic sector and to benefit from renewable energy. This study assesses the solar cooking potential in Switzerland. A nodal model, based on energy balance equations of ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCI3

Matthieu Bondil

In this study, the mechanism and kinetics of C3H8 dehydrogenation and cracking are examined over Ga/H-MFI catalysts prepared via vapor-phase exchange of H-MFI with GaCl3. The present study demonstrates that GaH cations are the active centers for C3H8 ...

2019