Publications associées à Chronologie de la thermodynamique et de la physique statistique

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

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

A genome-scale metabolic model of Saccharomyces cerevisiae that integrates expression constraints and reaction thermodynamics

Vassily Hatzimanikatis, Ljubisa Miskovic, Maria Masid Barcon, Mohammadomid Oftadeh, Pierre Guy Rémy Salvy

Eukaryotic organisms play an important role in industrial biotechnology, from the production of fuels and commodity chemicals to therapeutic proteins. To optimize these industrial systems, a mathematical approach can be used to integrate the description of ...

Nature Portfolio2021

Fluctuation-dissipation relations in the absence of detailed balance: formalism and applications to active matter

Ignacio Pagonabarraga Mora, Sara Dal Cengio

We present a comprehensive study about the relationship between the way detailed balance is broken in non-equilibrium systems and the resulting violations of the fluctuation-dissipation theorem. Starting from stochastic dynamics with both odd and even vari ...

IOP PUBLISHING LTD2021

The ETFL formulation allows multi-omics integration in thermodynamics-compliant metabolism and expression models

Vassily Hatzimanikatis, Pierre Guy Rémy Salvy

Systems biology has long been interested in models capturing both metabolism and expression in a cell. We propose here an implementation of the metabolism and expression model formalism (ME-models), which we call ETFL, for Expression and Thermodynamics Flu ...

Nature Research2020

Version 1 of a sea ice module for the physics-based, detailed, multi-layer SNOWPACK model

Michael Lehning, Katherine Colby Leonard, Nander Wever

Sea ice is an important component of the global climate system. The presence of a snowpack covering sea ice can strongly modify the thermodynamic behavior of the sea ice, due to the low thermal conductivity and high albedo of snow. The snowpack can be stra ...

COPERNICUS GESELLSCHAFT MBH2020

Design and optimization of a high-temperature latent heat storage unit

Sophia Haussener, Ehsan Rezaei, Alberto Ortona, Maurizio Barbato

High-temperature latent heat thermal energy storage systems offer compact storage solutions, benefiting from the large latent heat of phase change materials. Common challenges in their design process are the low thermal conductivity of the phase change mat ...

2019

Resonant torsion magnetometry in anisotropic quantum materials

Philip Johannes Walter Moll, Maja Deborah Bachmann, Kent Robert Shirer, Amelia Emily-Kay Estry

Unusual behavior in quantum materials commonly arises from their effective low-dimensional physics, reflecting the underlying anisotropy in the spin and charge degrees of freedom. Here we introduce the magnetotropic coefficient k = partial derivative F-2/p ...

Nature Research2018

Single Organic Droplet Collision Voltammogram via Electron Transfer Coupled Ion Transfer

Pekka Eero Peljo, Haiqiang Deng, Cheng Liu

Single-emulsion toluene oil droplets (femtoliter) containing a hydrophobic redox probe that are dispersed in water stochastically collide with an ultramicroelectrode (UME). The fast-scan cyclic voltammetry (FSCV) or Fourier-transformed sinusoidal voltammet ...

American Chemical Society2017

Understanding Digestive Ripening of Ligand-Stabilized, Charged Metal Nanoparticles

Hubert Girault, Pekka Eero Peljo

Most syntheses of thiolate-protected metal nanoparticles (NPs) include a thermochemical step in which the as-prepared, polydisperse NPs are transformed to a narrower size distribution in a poorly understood process known as digestive ripening (DR). Previou ...

American Chemical Society2017

Molecular thermodynamics of metabolism: hydration quantities and the equation-of-state approach

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is part of a series of papers aiming at a thorough understanding of the thermodynamics of metabolism over a broad range of external conditions. The focus here is on the systematic study of solvation/hydration of a variety of fluids via an ...

Royal Soc Chemistry2016

Organic Solvent Effects in Biomass Conversion Reactions

Jeremy Luterbacher, Li Shuai

Transforming lignocellulosic biomass into fuels and chemicals has been intensely studied in recent years. A large amount of work has been dedicated to finding suitable solvent systems, which can improve the transformation of biomass into value-added chemic ...

Wiley-VCH Verlag Berlin2016

Heterogeneous versus homogeneous electron transfer reactions at liquid–liquid interfaces: The wrong question?

Hubert Girault, Pekka Eero Peljo, Evgeny Smirnov

Functionalization of a soft or liquid-liquid interface by a one gold nanoparticle thick “nanofilm” provides a conductive pathway to facilitate interfacial electron transfer from a lipophilic electron donor to a hydrophilic electron acceptor in a process kn ...

Elsevier Science Sa2016

Gold Nanofilm Redox Catalysis for Oxygen Reduction at Soft Interfaces

Hubert Girault, Pekka Eero Peljo, Micheal Diarmaid Scanlon, Evgeny Smirnov

Functionalization of a soft or liquid-liquid interface by a one gold nanoparticle thick “nanofilm” provides a conductive pathway to facilitate interfacial electron transfer from a lipophilic electron donor to a hydrophilic electron acceptor in a process kn ...

Elsevier2016

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Vassily Hatzimanikatis, Meriç Ataman, Noushin Hadadi

The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chem ...

Royal Soc Chemistry2015

Variational principle for magnetisation dynamics in a temperature gradient

Jean-Philippe Ansermet, Sylvain Bréchet

By applying a variational principle on a magnetic system within the framework of extended irreversible thermodynamics, we find that the presence of a temperature gradient in a ferromagnet leads to a generalisation of the Landau-Lifshitz equation with an ad ...

IOP Publishing - EPL Association2015

Statistical-thermodynamics modelling of the built environment in relation to urban ecology

Jean-Louis Scartezzini, Nahid Mohajeri Pour Rayeni

Various aspects of the built environment have important effects on ecology. Providing suitable metrics for the built forms so as to quantify and model their internal relations and external ecological footprints, however, remains a challenge. Here we provid ...

Elsevier2015

Hydrophobic hydration of poly-N-isopropyl acrylamide: a matter of the mean energetic state of water

Paolo De Los Rios

The enthalpically favoured hydration of hydrophobic entities, termed hydrophobic hydration, impacts the phase behaviour of numerous amphiphiles in water. Here, we show experimental evidence that hydrophobic hydration is strongly determined by the mean ener ...

Nature Publishing Group2014

Maximum entropy production, carbon assimilation, and the spatial organization of vegetation in river basins

Andrea Rinaldo

The spatial organization of functional vegetation types in river basins is a major determinant of their runoff production, biodiversity, and ecosystem services. The optimization of different objective functions has been suggested to control the adaptive be ...

Natl Acad Sciences2012

Lagrange Equations Coupled to a Thermal Equation: Mechanics as Consequence of Thermodynamics

Sylvain Bréchet, Christian Gruber

Following the analytic approach to thermodynamics developed by Stuckelberg, we study the evolution equations of a closed thermodynamic system consisting of point particles in a fluid. We obtain a system of coupled differential equations describing the mech ...

MDPI AG2011