Publication

The Effective Rank: A Measure of Effective Dimensionality

Publications associées (17)

Molecular insights into the electrical double layer of colloidal oxide particles obtained through second harmonic scattering

Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...

EPFL2022

A general framework for non-exponential delayed fluorescence and phosphorescence decay analysis, illustrated on Protoporphyrin IX

Georges Wagnières, Aurelien Stephen Arnaud Gregor, Emmanuel Louis Arthur Gerelli, Jaroslava Joniová

Delayed fluorescence (DF) is a long-lived luminescence process used in a variety of applications ranging from oxygen sensing in biological tissues to organic Light Emitting Diodes. In common cases, DF results from the deexcitation of the first excited trip ...

2020

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Peter Rudolf Tentscher, Urs von Gunten, Minju Lee

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

AMER CHEMICAL SOC2019

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Konstantin Karandashev

Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...

EPFL2018

Incremental Kinetic Modeling of Spectroscopic Data using a Reduced Calibration Model

Dominique Bonvin, Julien Léo Billeter

The identification of kinetic models is an important step for the monitoring, control and optimization of chemical processes. Kinetic models are often based on first principles that describe the evolution of concentrations by means of conservation and cons ...

2017

Water Oxidation Kinetics of Accumulated Holes on the Surface of a TiO2 Photoanode: A Rate Law Analysis

Florian Le Formal, Min Ling, Yimeng Ma

It has been more than 40 years since Fujishima and Honda demonstrated water splitting using TiO2, yet there is still no clear mechanism by which surface holes on TiO2 oxidize water. In this paper, we use a range of complementary techniques to study this re ...

Amer Chemical Soc2017

Catalytic synthesis of polyoxymethylene dimethyl ethers (OME): A review

Christophe Jean Baranowski, Oliver Kröcher, Alimohammad Bahmanpour

Polyoxymethylene dimethyl ethers (OME) containing 3-5 CH2O units (OME3-5) are appealing oxygenated fuels, which can be used in diesel engines with only slight fuel system modifications. Their combustion leads to reduced hazardous exhaust gas emissions comp ...

Elsevier2017

Control of Reaction Systems via Rate Estimation and Feedback Linearization

Dominique Bonvin, Julien Léo Billeter, Diogo Filipe Mateus Rodrigues

Abstract of the conference paper The kinetic identification of chemical reaction systems often represents a time-consuming and complex task. This contribution presents an approach that uses rate estimation and feedback linearization to implement ...

Elsevier2015

Integrating Rate Based Models into a Multi-Objective Process Design & Optimisation Framework using Surrogate Models

Levent Sinan Teske

In the development of energy and chemical processes, the process engineers extensively apply computer aided methods to design & optimise these processes and corresponding process units. Such applications are multi-scale modelling and multi-objective optimi ...

EPFL2014

Fast Proton Exchange in Histidine: Measurement of Rate Constants through Indirect Detection by NMR Spectroscopy

Geoffrey Bodenhausen

Owing to its imidazole side chain, histidine participates in various processes such as enzyme catalysis, pH regulation, metal binding, and phosphorylation. The determination of exchange rates of labile protons for such a system is important for understandi ...

Wiley-Blackwell2014

Extent-based incremental identification of reaction systems – Minimal number of measurements for full state reconstruction

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan

The identification of kinetic models is an essential step for the monitoring, control and optimization of industrial processes. This is particularly true for the chemical and pharmaceutical industries, where the current trend of strong competition calls fo ...

2012

Direct evaluation of the temperature dependence of the rate constant based on the quantum instanton approximation

Jiri Vanicek, Marcin Rafal Buchowiecki

A general method for the direct evaluation of the temperature dependence of the quantum-mechanical reaction rate constant in many-dimensional systems is described. The method is based on the quantum instanton approximation for the rate constant, thermodyna ...

American Institute of Physics2010

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene

Jiri Vanicek, Tomas Zimmermann

Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibr ...

Springer Verlag2010

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Pierre Vogel, Dean Markovic

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

2009

Dark curing kinetics of UV printing inks by real-time ATR-FTIR spectroscopy

Eric Jacques Nouzille

In UV-curable printing technology, an ink or a varnish is exposed to the UV-light source within a fraction of a second. Subsequent polymerization therefore proceeds in the dark, referred to as dark curing. Because dark curing can be critical and contribute ...

EPFL2007

High-temperature radical polymerization of methyl methacrylate in a continuous pilot scale process

Philip Nising

The present PhD thesis deals with the high temperature polymerization of methyl methacrylate in a continuous pilot scale process. The major aim is to investigate the feasibility of a polymerization process for the production of PMMA molding compound at tem ...

EPFL2006

Atomic-scale modelling of kinetic processes occurring during silicon oxidation

Alfredo Pasquarello, Angelo Bongiorno

We model the fundamental kinetic processes occurring during silicon oxidation at the atomic scale. We first focus on the diffusion of the, neutral O-2 molecule through the oxide layer. By combining ab initio and classical simulations, we derive a statistic ...

2005