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Maximum entropy thermodynamics

Science de la nature
Physique
Thermodynamique
Statistical mechanics

Publications associées (30)

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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

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

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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

2020

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

Negar Kiyavash

2020

Entropy production in systems with unidirectional transitions

Daniel Maria Busiello, Amos Maritan

2020

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

Vassily Hatzimanikatis, Ljubisa Miskovic, Milenko Tokic

2020