Concept

Détermination des constantes d'équilibre

Publications associées (24)

Using continuous electrical conductivity measurements to derive major solute concentrations in karst systems

Hydrochemical data of karst springs provide valuable insights into the internal hydrodynamical functioning of karst systems and support model structure identification. However, the collection of high-frequency time series of major solute species is limited ...

WILEY2023

Deriving Major Ion Concentrations at High Resolution from Continuous Electrical Conductivity Measurements in Karst Systems

Paolo Benettin

Time series of hydrochemical parameters support the investigation of dominant karst hydrological processes and conceptual model structures. Nevertheless, high costs for sample collection and analyses cause hydrochemical data to be rarely available at a suf ...

SPRINGER INTERNATIONAL PUBLISHING AG2023

A method for the reliable and reproducible precipitation of phase pure high Ca/Si ratio (>1.5) synthetic calcium silicate hydrates (C-S-H)

Karen Scrivener, Paul Bowen, Maya Nicole Harris, Grace Simpson

Various methods have been developed to synthesize C-S-H; however, these methods have only allowed for the successful production of pure-phase C-S-H with Ca:Si of 1.5 or less. Attempts to form higher Ca:Si ratios by these methods gives C-S-H (Ca:Si 1.5 or l ...

Pergamon-Elsevier Science Ltd2022

A Simulation-Based Heuristic to Find Approximate Equilibria with Disaggregate Demand Models

Michel Bierlaire, Virginie Janine Camille Lurkin, Stefano Bortolomiol

Oligopolistic competition occurs in various transportation markets. In this paper, we introduce a framework to find approximate equilibrium solutions of oligopolistic markets in which demand is modeled at the disaggregate level using discrete choice models ...

INFORMS2021

Thermodynamics and kinetics of protonated merocyanine photoacids in water

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Euro Solari, Daniel Maria Busiello, Cristian Pezzato, Stefano Zamuner, Cesare Berton

Metastable-state photoacids (mPAHs) are chemical species whose photo-activated state is long-lived enough to allow for proton diffusion. Liao's photoacid (1) represents the archetype of mPAHs, and is being widely used on account of its unique capability to ...

2020

A wearable electrochemical sensing system for non-invasive monitoring of lithium drug in bipolar disorder

Giovanni De Micheli, Sandro Carrara, Irene Taurino, Francesca Criscuolo

Lithium represents the main drug for the treatment of Bipolar Disorder (BD) as it acts as a mood stabilizer. However, because of its narrow therapeutic window, psychiatric patients are obliged to frequent tests in hospital to control their lithium blood co ...

2021

Inkjet-Printed Carbon Nanotube Electrodes Modified with Dimer-captosuccinic Acid-Capped Fe3O4 Nanoparticles on Reduced Graphene Oxide Nanosheets for Single-Drop Determination of Trifluoperazine

Hubert Girault, Andreas Stephan Lesch, Milica Jovic

Here we report the design of a disposable single-drop voltammetric sensor for the quantitative determination of antipsy-chotic drug trifluoperazine (TFP). The sensor was build using inkjet-printed carbon nanotube (CNT) electrodes which were modified with d ...

2020

The effect of SO2 on the Ni-YSZ electrode of a solid oxide electrolyzer cell operated in co-electrolysis

Jan Van Herle, Stefan Diethelm, Guillaume Jeanmonod

In this work, the effect of sulphur poisoning of the Ni-YSZ electrode of an SOEC operated in co-electrolysis mode was investigated. Short-term tests with exposure up to 5 ppmv of SO2 were performed at OCV and under polarization (0.25 A cm−2). The two-stage ...

2020

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Alfredo Pasquarello, Francesco Ambrosio, Patrick Gono

We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results a ...

2019

Mechanistic Study of the N-Formylation of Amines with Carbon Dioxide and Hydrosilanes

Paul Joseph Dyson, Gabor Laurenczy, Martin Hulla

N-formylation of amines with CO2 and hydrosilane reducing agents proceeds via fast and complex chemical equilibria, which hinder easy analysis of the reaction pathways. In situ reaction monitoring and kinetic studies reveal that three proposed pathways, vi ...

2018

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

2018

Equilibria and Speciation of Chloramines, Bromamines, and Bromochloramines in Water

Jeremy Samuel Arey, Daniela Trogolo

The stabilities and speciation of the halamines in water are difficult to characterize experimentally. We provide theoretical estimates of aqueous standard free energies of formation for inorganic chloramines, bromamines, and bromochloramines, based on hig ...

Amer Chemical Soc2017

Plasma shaping effects on tokamak scrape-off layer turbulence

Paolo Ricci, Fabio Riva, Emmanuel Lanti, Sébastien Jolliet

The impact of plasma shaping on tokamak scrape-off layer (SOL) turbulence is investigated. The drift-reduced Braginskii equations are written for arbitrary magnetic geometries, and an analytical equilibrium model is used to introduce the dependence of turb ...

Institute of Physics2017

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

Ligand-Protein Affinity Studies Using Long-Lived States of Fluorine-19 Nuclei

Geoffrey Bodenhausen, Daniele Mammoli, Roberto Buratto, Estel Canet Martinez

The lifetimes T-LLS of long-lived states or T-LLC of long-lived coherences can be used for the accurate determination of dissociation constants of weak protein ligand complexes. The remarkable contrast between signals derived from LLS or LLC in free and bo ...

American Chemical Society2016

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

A Pyridine-Based Ligand with Two Hydrazine Functions for Lanthanide Chelation: Remarkable Kinetic Inertness for a Linear, Bishydrated Complex

Lothar Helm, Eva Jakab Toth

To study the influence of hydrazine functions in the ligand skeleton, we designed the heptadentate HYD ligand (2,2',2 '',2 ''-(2,2'-(pyridine-2,6-diyl)bis(2-methylhydrazine-2,1,1-triyl)) tetraacetic acid) and compared the thermodynamic, kinetic, and relaxa ...

American Chemical Society2015

Dinuclear DOTA-Based Gd-III Chelates - Revisiting a Straightforward Strategy for Relaxivity Improvement

Lothar Helm, Shima Karimi

The need for magnetic resonance imaging (MRI) contrast agents with improved relaxivity maintains the development of new Gd-III chelates as an intensive and demanding field of research. In this work, we introduce the new dimeric chelators bis{1,4,7,10-tetra ...

Wiley-Blackwell2015

Monte Carlo evaluation of the equilibrium isotope effects using the Takahashi-Imada factorization of the Feynman path integral

Jiri Vanicek, Marcin Rafal Buchowiecki

The Feynman path integral approach for computing equilibrium isotope effects and isotope fractionation corrects the approximations made in standard methods, although at significantly increased computational cost. We describe an accelerated path integral ap ...

Elsevier2013

Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr toward dimethenamid in solutions of bromide + aqueous free chlorine

Jeremy Samuel Arey, Peter Rudolf Tentscher

HOBr, formed via oxidation of bromide by free available chlorine (FAC), is frequently assumed to be the sole species responsible for generating brominated disinfection byproducts (DBPs). Our studies reveal that BrCl, Br-2, BrOCl, and Br2O can also serve as ...

Amer Chemical Soc2013