Publications related to Standard enthalpy of reaction

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

AIP Publishing2023

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

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

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Unraveling and optimizing the metal-metal oxide synergistic effect in a highly active Co (CoO)1– catalyst for CO2 hydrogenation

Andreas Züttel, Emanuele Moioli, Loris Giovanni Lombardo, Wen Luo, Kun Zhao, Mo Li, Robin Tobias Andreas Mutschler, Marco Calizzi, Alexandre Borsay

The relation between catalytic reactivities and metal/metal oxide ratios, as well as the functions of the metal and the metal oxides were investigated in the CO2 hydrogenation reaction over highly active Cox(CoO)1–x catalysts in operando. The catalytic rea ...

2020

New Approach to Synthesis of Tetralin via Naphthalene Hydrogenation in Supercritical Conditions Using Polymer-Stabilized Pt Nanoparticles

Lioubov Kiwi

Supercritical (SC) fluid technologies are well-established methods in modern green chemical synthesis. Using SC fluids as solvents instead of traditional liquids gives benefits of higher diffusivity and lower viscosity, which allows mass transfer intensifi ...

2020

Evaluation of Total Reactive Oxide Ratios and Working Solution Ratios on Strength Development in Fly Ash-Based Geopolymers

Fly ash-based geopolymers are being developed as sustainable alternate binders for producing concrete. The consistent production of a stable geopolymeric binder suitable for use in structural applications from alkaline activation of low-calcium fly ash was ...

2020

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

Parameters affecting thermal risk through a kinetic model under adiabatic condition: Application to liquid-liquid reaction system

Thierry Meyer

Risk of thermal runaway for epoxidation is not negligible and should be analyzed and assessed. In industry, epoxidation of vegetable oils is carried out by the oxidation of Prileschajew, involving the in situ production of percarboxylic acid from hydrogen ...

2018

CO2 hydrogenation reaction over pristine Fe, Co, Ni, Cu and Al2O3 supported Ru: Comparison and determination of the activation energies

Andreas Züttel, Noris André Gallandat, Emanuele Moioli, Wen Luo, Robin Tobias Andreas Mutschler

Fe, Co, Ni and Cu are the main non-noble industrially significant catalysts in the CO2 and CO gas phase hydrogenation reaction towards hydrocarbons and alcohols. These catalysts are typically supported on metal oxides such as SiO2, TiO2, Al2O3 and ZnO, in ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2018

On decoupling rate processes in chemical reaction systems - Methods and applications

Dominique Bonvin, Julien Léo Billeter, Michael Amrhein, Diogo Filipe Mateus Rodrigues

Models of chemical reaction systems can be complex as they need to include information regarding the reactions and the mass and heat transfers. The commonly used state variables, namely, concentrations and temperatures, express the interplay between many p ...

2018

Data Reconciliation for Reaction Systems Using Extents and Shape Constraints

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan

Concentrations measured during the course of reactions are typically corrupted by random noise. Data reconciliation techniques improve the accuracy of measurements by using redundancies in the material and energy balances expressed as relationships between ...

Elsevier2017

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

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

Berend Smit

The effects of zeolite structure on the kinetics of n-butane monomolecular cracking and dehydrogenation are investigated for eight zeolites differing in the topology of channels and cages. Monte Carlo simulations are used to calculate enthalpy and entropy ...

American Chemical Society2016

Nanocalorimetric platform for accurate thermochemical studies in microliter volumes

Martinus Gijs, Thomas Lehnert, Raphaël Etienne Jean Trouillon, Rima Padovani

A straightforward and general way for monitoring chemical reactions is via their thermal signature. Such approach requires however an experimental setup with a high thermal stability that simultaneously allows time-resolved heat detection with high sensiti ...

Royal Soc Chemistry2015

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Temperature Sensitivity of Nanochannel Electrical Conductance

Philippe Renaud, Arnaud Bertsch, Mojtaba Taghipoor

Electrical measurement is a widely used technique for the characterization of nanofluidic devices. The electrical conductivity of electrolytes is known to be dependent on temperature. However, the similarity of the temperature sensitivity of the electrical ...

Amer Chemical Soc2015

Manipulating the reaction path of the CO2 hydrogenation reaction in molecular sieves

Davide Ferri, Andreas Züttel, Elsa Callini, Rolf Erni

We demonstrate that the kinetics of the Sabatier reaction catalysed by sorption catalysts depends on the nanostructure of the catalyst-sorbent system. The catalysts are prepared by ion exchange of a nickel nitrate solution in two zeolites with different po ...

Royal Society of Chemistry2015

Toward Functional Type III [Fe]-Hydrogenase Biomimics for H2 Activation: Insights from Computation

Xile Hu, Matthew Wodrich, Anne-Clémence Corminboeuf, Kevin Alexander Murray

The chemistry of [Fe]-hydrogenase has attracted significant interest due to its ability to activate molecular hydrogen. The intriguing properties of this enzyme have prompted the synthesis of numerous small molecule mimics aimed at activating H2. Despite c ...

Wiley-V C H Verlag Gmbh2015