Publications related to Concept and Applications of Extents in Chemical Reaction Systems

Related publications (31)

Self-catalysed frontal polymerisation enables fast and low-energy processing of fibre reinforced polymer composites

Véronique Michaud, Baris Çaglar, Jacobus Gerardus Rudolph Staal

Frontal polymerisation has the potential to bring unprecedented reductions in energy demand and process time to produce fibre reinforced polymer composites. Production of epoxy-based fibre reinforced polymer parts with high fibre volume content, commonly e ...

2024

Oxidation processes and me

Urs von Gunten

This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Pergamon-Elsevier Science Ltd2024

Decomposition method to evaluate district heating/cooling network potential at urban scale

Ana Catarina Gouveia Braz, François Maréchal, Luc Girardin, Bingqian Liu

In this work, a tool to design district heating networks (DHN) is presented and applied to the city of Lausanne as a case study. The evaluation of the buildings’ heat/cooling demand is performed using a Geographic Information System (GIS) database, built f ...

Associazione Italiana Di Ingegneria Chimica2024

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Ksenia Briling, Yannick Calvino Alonso

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

Design and assessment of an evaporating water-cooled methanation reactor for a SOE-based power-to-methane system

Philippe Aubin

The transition towards clean renewable energy sources, where wind and solar are prone to variation, requires adequate energy storage. Power-to-methane (PtM) systems can be part of the solution. Specifically, solid-oxide-electrolyser (SOE) based PtM systems ...

EPFL2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

Sophia Haussener, Etienne Boutin

Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

2024

Unearthing the foundational role of anharmonicity in heat transport in glasses

Paolo Pegolo

The time-honored Allen -Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that the harmonic app ...

Amer Physical Soc2024

Reactivity of Bromine Radical with Dissolved Organic Matter Moieties and Monochloramine: Effect on Bromate Formation during Ozonation

Urs von Gunten, Sung Eun Lim

Bromine radical (Br center dot) has been hypothesized to be a key intermediate of bromate formation during ozonation. Once formed, Br center dot further reacts with ozone to eventually form bromate. However, this reaction competes with the reaction of Br c ...

AMER CHEMICAL SOC2023

Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors

Anna Fontcuberta i Morral, Mirjana Dimitrievska, Elias Zsolt Stutz, Santhanu Panikar Ramanandan, Andrea Giunto

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

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

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

David Daniel Girardier, Fabio Pietrucci, Sara Bonella

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

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

Jérôme Waser, Aleksandra Radenovic, Beat Fierz, Nathan Cyprien Arsène Ronceray, Xingyu Liu, Wei Cai

Rapid and efficient cyclization methods that form structurally novel peptidic macrocycles are of high importance for medicinal chemistry. Herein, we report the first gold(I)-catalyzed macrocyclization of peptide-EBXs (ethynylbenziodoxolones) via C2-Trp C–H ...

2023

Mitochondrial matrix protein LETMD1 maintains thermogenic capacity of brown adipose tissue in male mice

Johan Auwerx, Jun Yong Kim, Maroun Bou Sleiman, Xiaoxu Li

Brown adipose tissue (BAT) has abundant mitochondria with the unique capability of generating heat via uncoupled respiration. Here, Park et al. identify LETMD1 as a mitochondrial matrix protein enriched in brown adipose tissue (BAT) and reveal a crucial ro ...

Nature Portfolio2023

Radiation-tolerant Multichannel Dew Point Temperature Monitoring System for High Energy Physics Applications

Amar Kapic

The next generation of high-energy physics (HEP) detectors will predominantly be silicon-based. As pixel sensor technology gains momentum and the number of channels surpasses one billion (for a volume of approximately 20 m3) to achieve the high resolution ...

EPFL2023

Thermal Design of a Medium Voltage Modular Multilevel Converter Cell

Drazen Dujic, Yanick Patrick Frei

This paper presents the cooling concept for a medium voltage modular multilevel converter cell. To optimize power density, the metallic enclosure is used to dissipate the heat generated by semiconductor losses, while maintaining maximum temperatures below ...

New York2023

Experimental study of the hydrodynamic and thermal performances of ventilated wall structures

Dolaana Khovalyg, Mohammad Rahiminejad

The presence of a ventilated air gap behind the external cladding in a building envelope is known to have a tangible contribution to the overall performance of the wall assembly. In the present study, the hydrodynamic and thermal performances of ventilated ...

2023

Spectroscopic characterisation of TCV divertor towards a detached regime

Lorenzo Martinelli

The challenge of power exhaust of the high heat and particle fluxes foreseen for ITER and the forthcoming nuclear fusion reactors can be mitigated by operating in a detached divertor regime. This regime has been the object of three decades of studies, as i ...

EPFL2023

Operando identification of a side-on nickel superoxide intermediate and the mechanism of oxygen evolution on nickel oxyhydroxide

Xile Hu, Lichen Bai, Seunghwa Lee

The oxygen evolution reaction (OER) is a key electrochemical reac-tion relevant to energy storage. Ni-containing bimetallic oxyhydrox-ides are among the most active OER catalysts in alkaline medium, but the mechanism of OER on pure Ni oxyhydroxide remains ...

ELSEVIER2023

Beam radiation penetration in particle b e ds for heat transfer modeling of a centrifugal solar particle receiver

Evan Fair Johnson

This article describes a study of beam radiation striking particle beds of randomly packed, spherical par-ticles. The current study is focused on concentrating solar power receivers which use solid particles as a heat transfer medium, but results are appli ...

PERGAMON-ELSEVIER SCIENCE LTD2023