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Publications associées (27)

Thermodynamic bounds on time-reversal asymmetry

Quantifying irreversibility of a system using finite information constitutes a major challenge in stochastic thermodynamics. We introduce an observable that measures the time-reversal asymmetry between two states after a given time lag. Our central result ...

College Pk2023

On the non-existence of stepped-pressure equilibria far from symmetry

Joaquim Loizu Cisquella

The Stepped Pressure Equilibrium Code (SPEC) (Hudson et al 2012 Phys. Plasmas 19 112502) has been successful in the construction of equilibria in 3D configurations that contain a mixture of flux surfaces, islands and chaotic magnetic field lines. In this m ...

2021

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

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry

Michael Graetzel, Andrey Petrov

We found for the first time a new origin of selection of perovskite crystallization pathways from DMF solutions containing MAI and PbI2 to present here a comprehensive study of a full set of essential intermediate phases determining the perovskite's morpho ...

American Chemical Society2017

Impact of water activity on the stability of ettringite

Karen Scrivener, Thomas Matschei

The stability of ettringite as function of temperature and water vapour pressure was studied on synthetic samples using X-ray diffraction, thermogravimetric analysis, sorption balance measurements and different calorimetry techniques. Crystalline ettringit ...

Pergamon-Elsevier Science Ltd2016

Quantum chemical studies of reactive species in water

Daniela Trogolo

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

EPFL2016

A Simple Liquid-Liquid Biphasic System for Hydrogen Peroxide Generation

Hubert Girault, Gunther Wittstock

Although electron transfer reactions at liquid liquid interfaces have been thoroughly studied in the presence of deliberately added potential determining ions or phase transfer catalysts, little is known about these reactions in the absence of the above sp ...

American Chemical Society2015

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Jeremy Samuel Arey, Daniela Trogolo

Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...

Royal Soc Chemistry2015

Extent-based incremental identification of reaction systems using concentration and calorimetric measurements

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan, Nirav Pravinbhai Bhatt

Extent-based Incremental Model Identification (IMI) uses the concept of extent of reaction and the integral method of parameter estimation to identify reaction kinetics from transient concentration measurements. This study proposes to incorporate calorimet ...

Elsevier2012

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