Concept

Maximum entropy thermodynamics

Related publications (114)

Equipartition of Energy Defines the Size-Thickness Relationship in Liquid-Exfoliated Nanosheets

Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distributions and correlations between area and thickness, issues that limit nanosheet a ...

AMER CHEMICAL SOC2019

Mechanics of Allostery: Contrasting the Induced Fit and Population Shift Scenarios

Matthieu Wyart, Carolina Brito Carvalho dos Santos, Solange Marie Flatt, Stefano Zamuner, Riccardo Ravasio

In allosteric proteins, binding a ligand can affect function at a distant location, for example, by changing the binding affinity of a substrate at the active site. The induced fit and population shift models, which differ by the assumed number of stable c ...

CELL PRESS2019

Molecular phenomena in organic aerosol: water interaction

Gözde Bitlislioglu

There is still lack of knowledge about the aerosols physics and chemistry and consequently their impact on climate and health. The complexity of involved chemical interactions makes the characterization of these particles with experimental studies challeng ...

EPFL2018

pyTFA and matTFA: a Python package and a Matlab toolbox for Thermodynamics-based Flux Analysis

Vassily Hatzimanikatis, Meriç Ataman, Georgios Fengos, Keng Cher Soh, Pierre Guy Rémy Salvy

Summary: pyTFA and matTFA are the first published implementations of the original TFA paper. Specifically, they include explicit formulation of Gibbs energies and metabolite concentrations, which enables straightforward integration of metabolite concentrat ...

2018

Equilibrium reconstruction at JET using Stokes model for polarimetry

Olivier Sauter, Ambrogio Fasoli, Basil Duval, Stefano Coda, Jonathan Graves, Yves Martin, Duccio Testa, Patrick Blanchard, Alessandro Pau, Cristian Sommariva, Henri Weisen, Richard Pitts, Yann Camenen, Jan Horacek, Javier García Hernández, Marco Wischmeier, Nicola Vianello, Mikhail Maslov, Federico Nespoli, Yao Zhou, David Pfefferlé, Davide Galassi, Antonio José Pereira de Figueiredo, Jonathan Marc Philippe Faustin, Liang Yao, Dalziel Joseph Wilson, Hamish William Patten, Samuel Lanthaler, Bernhard Sieglin, Otto Asunta

This paper presents the first application to real JET data of the new equilibrium code NICE which enables the consistent resolution of the inverse equilibrium reconstruction problem in the framework of non-linear free-boundary equilibrium coupled to the St ...

IOP PUBLISHING LTD2018

Thermo-economic analysis and multi-objective optimisation of lignocellulosic biomass conversion to Fischer-Tropsch fuels

François Maréchal, Guillaume Boissonnet, Emanuela Peduzzi

This paper addresses the techno-economic evaluation and optimisation of processes converting lignocellulosic biomass into liquid fuels, through the development of a suitable framework and the modelling and design of Biomass to Liquids (BTL) processes. In p ...

2018

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Berend Smit, Matthew David Witman

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...

2018

An ensemble inverse optimal control approach for robotic task learning and adaptation

Aude Billard, Hang Yin, Ana Paiva

This paper contributes a novel framework to efficiently learn cost-to-go function representations for robotic tasks with latent modes. The proposed approach relies on the principle behind ensemble methods, where improved performance is obtained by aggregat ...

2018

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

Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions

Anirudh Raju Natarajan

Accurate thermodynamic descriptions are a key ingredient to kinetic theories that describe the mesoscale evolution of a solid undergoing ordering or decomposition reactions. We introduce a general approach to identify order parameters for order-disorder re ...

APS2017

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