Publications associées à Thermodynamique

First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...

Pergamon-Elsevier Science Ltd2024

Unique corrosion behavior of an archaeological Roman iron ring: Microchemical characterization and thermodynamic considerations

Stefano Mischler, Laura Brambilla

The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...

2024

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Roya Moghaddasi Fereidani

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

EPFL2024

Advances in hydration and thermodynamics of cementitious systems

Karen Scrivener, Patrick Juilland, Aslam Kunhi Mohamed, Fabien Jacques Michel Georget, Thomas Matschei

Optimising the hydration of cementitious materials is crucial to leverage their full potential and avoid wasting resources, embodied energy and CO2. Understanding the fundamental mechanisms is key to reach these objectives. In this paper, we review progres ...

Pergamon-Elsevier Science Ltd2023

First-Principles Thermodynamics of CsSnI3

Nicola Marzari, Lorenzo Monacelli

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

AMER CHEMICAL SOC2023

Experimental and theoretical thermodynamic studies in Ba2MgReO6-the ground state in the context of Jahn-Teller effect

Henrik Moodysson Rønnow, Ivica Zivkovic, Jana Pásztorová

We address the degeneracy of the ground state multiplet on the 5d(1) Re6+ ion in double perovskite Ba2MgReO6 using a combination of specific heat measurements and density functional calculations. For Ba2MgReO6, two different ground state multiplets have pr ...

IOP Publishing Ltd2023

Metal-insulator transition in composition-tuned nickel oxide films

Duncan Thomas Lindsay Alexander, Bernat Mundet, Jean-Marc Triscone

Thin films of the solid solution Nd1-xLaxNiO3 are grown in order to study the expected 0 K phase transitions at a specific composition. We experimentally map out the structural, electronic and magnetic properties as a function of x and a discontinuous, pos ...

IOP Publishing Ltd2023

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Paolo De Los Rios, Daniel Maria Busiello, Stefano Zamuner, Adélaïde Alice Mohr

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

Amer Physical Soc2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Elias Moubarak, Susana Garcia Lopez, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

Fluctuations of entropy production of a run-and-tumble particle

Daniel Maria Busiello, Amos Maritan, Deepak Gupta

Out-of-equilibrium systems continuously generate entropy, with its rate of production being a fingerprint of nonequilibrium conditions. In small-scale dissipative systems subject to thermal noise, fluctuations of entropy production are significant. Hithert ...

AMER PHYSICAL SOC2023

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Pedro Miguel Nunes Pereira de Almeida Reis, Michael Christopher Gomez

We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Increasing the Energy Efficiency of Gas Boosters for Hydrogen Storage and for Refueling Stations

Alfred Rufer

A new electrically driven gas booster is described as an alternative to the classical air-driven gas boosters known for their poor energetic efficiency. These boosters are used in small scale Hydrogen storage facilities and in refueling stations for Hydrog ...

MDPI2023

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Vassily Hatzimanikatis, Daniel Robert Weilandt, Asli Sahin

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

Nature Portfolio2023

Comparison of regression techniques for generating surrogate models to predict the thermodynamic behavior of biomass gasification systems

François Maréchal, Daniel Alexander Florez Orrego, Julia Granacher, Meire Ellen Gorete Ribeiro Domingos

Biomass resources can play an important role in the energy transition, being a dynamic feedstock that can be transformed either into solid, liquid or gaseous fuels. The biomass gasification is a versatile way to convert wastes into energy. In this work, th ...

Elsevier2023

Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid

Tomasz Poreba

The thermal behavior of 3-benzoylpropionic acid (BPA) was investigated using single-crystal and synchrotron powder X-diffraction, as well as differential scanning calorimetry analysis. The study revealed the existence of two subtly distinct structures of B ...

ROYAL SOC CHEMISTRY2023

A squeezed mechanical oscillator with millisecond quantum decoherence

Tobias Kippenberg, Amir Youssefi, Mahdi Chegnizadeh, Shingo Kono

An enduring challenge in constructing mechanical-oscillator-based hybrid quantum systems is to ensure engineered coupling to an auxiliary degree of freedom and maintain good mechanical isolation from the environment, that is, low quantum decoherence, consi ...

NATURE PORTFOLIO2023

Local electrochemical and thermal investigation of a segmented reversible solid oxide fuel cell and electrolyzer

Jan Van Herle, Stefan Diethelm, Audrey Désirée Wesoly, Zacharie Wuillemin, Hamza Moussaoui

A novel setup has been designed and mounted to investigate the local electrochemical and thermal behavior of a cell from a 4-cell short stack under reversible operation solid oxide fuel cell/solid oxide electrolyzer (SOFC/SOE). It consists in the partition ...

Pergamon-Elsevier Science Ltd2023

Spray-Assisted Formation of Micrometer-Sized Emulsions

Esther Amstad, Mathias Steinacher

Emulsion drops with defined sizes are frequently used to conduct chemical reactions on picoliter scales or as templates to form microparticles. Despite tremendous progress that has been achieved in the production of emulsions, the high throughput formation ...

AMER CHEMICAL SOC2022

Thermodynamics of organic electrochemical transistors

Matteo Cucchi, Hsin Tseng

Though models describing the operating mechanism of organic electrochemical transistors (OECTs) have been developed, these models are unable to accurately reproduce OECT electrical characteristics. Here, the authors report a thermodynamic-based framework t ...

Nature Portfolio2022

Controlling surface effects in extremely high aspect ratio gold plasmonic electrodes

Olivier Martin, Christian Santschi, Marco Riccardi

Nanofabrication is key to many technological advances, especially the challenge of merging nanophotonics with electronics. Here, we investigate the fabrication process of plasmonic interdigitated gold electrodes having a very high aspect ratio (i.e. long a ...

ELSEVIER2022