Publications associées à Maximum entropy thermodynamics

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

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

Few-femtosecond resolved imaging of laser-driven nanoplasma expansion

Matthias Bucher, Christoph Bostedt

The free expansion of a planar plasma surface is a fundamental non-equilibrium process relevant for various fields but as-yet experimentally still difficult to capture. The significance of the associated spatiotemporal plasma motion ranges from astrophysic ...

IOP Publishing Ltd2022

Transport across thin membranes: Effective solute flux jump

François Gallaire, Pier Giuseppe Ledda, Giuseppe Antonio Zampogna

A model to describe the transport across membranes of chemical species dissolved in an incompressible flow is developed via homogenization. The asymptotic matching between the microscopic and macroscopic solute concentration fields leads to a solute flux j ...

AIP Publishing2022

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

Homogenization-based design of microstructured membranes: wake flows past permeable shells

François Gallaire, Edouard Boujo, Pier Giuseppe Ledda, Giuseppe Antonio Zampogna

A formal framework to characterize and control/optimize the flow past permeable membranes by means of a homogenization approach is proposed and applied to the wake flow past a permeable cylindrical shell. From a macroscopic viewpoint, a Navier-like effecti ...

Cambridge University Press2021

Differential Entropy of the Conditional Expectation under Gaussian Noise

Michael Christoph Gastpar, Alper Köse, Ahmet Arda Atalik

This paper considers an additive Gaussian noise channel with arbitrarily distributed finite variance input signals. It studies the differential entropy of the minimum mean-square error (MMSE) estimator and provides a new lower bound which connects the diff ...

IEEE2021

Atomic subgraphs and the statistical mechanics of networks

Sofia Charlotta Olhede

We develop random graph models where graphs are generated by connecting not only pairs of vertices by edges, but also larger subsets of vertices by copies of small atomic subgraphs of arbitrary topology. This allows for the generation of graphs with extens ...

2021

A numerical study of the statistics of roughness parameters for fluctuating interfaces

Elisabeth Agoritsas

Self-affine rough interfaces are ubiquitous in experimental systems, and display characteristic scaling properties as a signature of the nature of disorder in their supporting medium, i.e. of the statistical features of its heterogeneities. Different metho ...

2021

3D Ordering at the Liquid-Solid Polar Interface of Nanowires

Anna Fontcuberta i Morral, Michele Ceriotti, Cécile Hébert, Duncan Thomas Lindsay Alexander, Gözde Tütüncüoglu, Martin George Friedl, Luca Francaviglia, Mahdi Zamani, Nicolas Tappy, Giulio Imbalzano, Sara Marti Sanchez, Lea Ghisalberti

The nature of the liquid-solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic t ...

Wiley2020

Diiron Complexes with a Bridging Functionalized Allylidene Ligand: Synthesis, Structural Aspects, and Cytotoxicity

Paul Joseph Dyson, Lucinda Kate Batchelor, Silvia Schoch

Regio- and stereoselective nucleophilic attack of cyanide (from NBu4CN) to cationic diiron vinyliminium compounds [Fe2Cp2(CO)(mu-CO){mu-eta(1):eta(3)-C-(R')C(R '')-CNMe2}]CF3SO3 ([1a-f]CF3SO3) affords the nitrile-aminoallylidene derivatives 2a-f in good to ...

AMER CHEMICAL SOC2020

Coarse-grained entropy production with multiple reservoirs: Unraveling the role of time scales and detailed balance in biology-inspired systems

Daniel Maria Busiello, Amos Maritan, Deepak Gupta

A general framework to describe a vast majority of biology-inspired systems is to model them as stochastic processes in which multiple couplings are in play at the same time. Molecular motors, chemical reaction networks, catalytic enzymes, and particles ex ...

2020

The Devil is in the Detail: A Framework for Macroscopic Prediction via Microscopic Models

Negar Kiyavash

Macroscopic data aggregated from microscopic events are pervasive in machine learning, such as country-level COVID-19 infection statistics based on city-level data. Yet, many existing approaches for predicting macroscopic behavior only use aggregated data, ...

2020

Non-equilibrium kinetics and trajectory thermodynamics of synthetic molecular pumps

Cristian Pezzato

A major goal in the design of synthetic molecular machines is the creation of pumps that can use the input of energy to transport material from a reservoir at low chemical potential to a different reservoir at higher chemical potential, thereby forming and ...

ROYAL SOC CHEMISTRY2020

Arbitrarily high time bandwidth performance in a nonreciprocal optical resonator with broken time invariance

Camille Sophie Brès, Hatice Altug, Davide Grassani, Simon Julien Fabbri, Ivan Cardea, Kosmas Tsakmakidis

Most present-day resonant systems, throughout physics and engineering, are characterized by a strict time-reversal symmetry between the rates of energy coupled in and out of the system, which leads to a trade-off between how long a wave can be stored in th ...

Nature Research2020

Entropy production in systems with unidirectional transitions

Daniel Maria Busiello, Amos Maritan

The entropy production is one of the most essential features for systems operating out of equilibrium. The formulation for discrete-state systems goes back to the celebrated Schnakenberg's work and hitherto can be carried out when for each transition betwe ...

2020

Large-scale kinetic metabolic models of Pseudomonas putida KT2440 for consistent design of metabolic engineering strategies

Vassily Hatzimanikatis, Ljubisa Miskovic, Milenko Tokic

Background: Pseudomonas putida is a promising candidate for the industrial production of biofuels and biochemicals because of its high tolerance to toxic compounds and its ability to grow on a wide variety of substrates. Engineering this organism for impro ...

2020

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

Gaussian Process Regression for Maximum Entropy Distribution

Mohammadhossein Gorji, Mohsen Sadr

Maximum-Entropy Distributions offer an attractive family of probability densities suitable for moment closure problems. Yet finding the Lagrange multipliers which parametrize these distributions, turns out to be a computational bottleneck for practical clo ...

2020