Publications related to Micro-mechanical modelling of alkali-silica-reaction-induced degradation using the AMIE framework

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

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

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

Emergent thermophoretic behavior in chemical reaction systems

Paolo De Los Rios, Shiling Liang, Daniel Maria Busiello

Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon is known as thermophoresis, and its microscopic origin is still debated. Here, we show that thermophoresis can be obser ...

IOP Publishing Ltd2022

Ultra low quantum decoherence nano-optomechanical systems

Mohammadjafar Bereyhi

Thermal motion of a room-temperature mechanical resonator typically dominates the quantum backaction of its position measurement. This is a longstanding barrier for exploring cavity optomechanics at room temperature. In order to enter the quantum regime of ...

EPFL2022

Mechanics of alkali-silica reaction in concrete across scales

Emil Gallyamov

Alkali-silica reaction occurs in concrete between the alkalis contained in the pore solution and silica in the aggregates. Generation of ASR products gives rise to the internal pressures that cause expansion and cracking. Due to its deleterious effect on c ...

EPFL2022

Meso-scale finite element modeling of Alkali-Silica-Reaction

Jean-François Molinari, Roozbeh Rezakhani, Emil Gallyamov

The Alkali-Silica Reaction (ASR) in concrete is a chemical reaction, which produces an expansive product, generally called “ASR gel”, and causes cracking and damage in concrete over time. Affecting numerous infrastructures all around the world, ASR has bee ...

2021

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

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

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

HCN production from formaldehyde during the selective catalytic reduction of NOx with NH3 over V2O5/WO3-TiO2

Oliver Kröcher, Davide Ferri, Rob Jeremiah G. Nuguid

Raw exhaust gases may contain notable levels of formaldehyde that can negatively impact the efficiency of after -treatment systems. In the selective catalytic reduction (SCR) of NOx over V2O5/WO3-TiO2, formaldehyde was found to react with NH3 to produce HC ...

ELSEVIER2021

Dissipation-Driven Selection under Finite Diffusion: Hints from Equilibrium and Separation of Time Scales

Paolo De Los Rios, Shiling Liang, Daniel Maria Busiello

When exposed to a thermal gradient, reaction networks can convert thermal energy into the chemical selection of states that would be unfavourable at equilibrium. The kinetics of reaction paths, and thus how fast they dissipate available energy, might be do ...

MDPI2021

Grafting of Alkali Metals on Fumed Silica for the Catalytic Dehydrogenation of Methanol to Formaldehyde

Christophe Jean Baranowski, Oliver Kröcher, Alimohammad Bahmanpour, Jack Brandon

Water free, non-oxidative catalytic dehydrogenation of methanol to formaldehyde is an important process for the formation of anhydrous, molecular formaldehyde (FA). Sodium or sodium-containing salts were shown to catalyze the reaction, but their reaction m ...

Wiley-VCH Verlag2021

Stability of hydrate assemblages and properties of cementitious systems with higher alumina content

Natechanok Chitvoranund

Two low CO2 cement systems are investigated: one made with the use of supplementary cementitious materi-als (SCMs) (metakaolin and limestone) and the other an alternative binder, calcium sulfoaluminate cement (CSA). These two low CO2 cements contain a simi ...

EPFL2021

Invariance principles in the theory and computation of transport coefficients

Federico Grasselli

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

2021

Deep Boltzmann Machines: Rigorous Results at Arbitrary Depth

Emanuele Mingione, Diego Alberici

A class of deep Boltzmann machines is considered in the simplified framework of a quenched system with Gaussian noise and independent entries. The quenched pressure of a K-layers spin glass model is studied allowing interactions only among consecutive laye ...

2021

Development of remote C-H bond functionalization of redox-active alcohol derivatives and oxidative transformations under photoredox catalysis

Alexandre Julien Florent Leclair

The development of radical-based remote C(sp3)-H functionalizations of redox-active alcohol derivatives, oxidative cycloaddition and rearrangement transformations under visible light photocatalysis constitute the basis of this thesis. The first chapter des ...

EPFL2021

Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

Oliviero Cannelli

In this thesis, we exploited optical and X-ray pump-probe methods in a synergistic approach to study the interplay of the electronic, spin and structural degrees of freedom in two class of complex systems relevant for solar energy conversion applications: ...

EPFL2021

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Alfredo Pasquarello, Patrick Gono

The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set of catalyst materials including rutile TiO2(110), anatase TiO2(101), SnO2(110) ...

2020