Énergie libre

Science de la nature
Physique
Thermodynamique
Statistical mechanics

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (30)

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Entanglement Entropy from Nonequilibrium Work

Jonathan D'Emidio

The Renyi entanglement entropy in quantum many-body systems can be viewed as the difference in free energy between partition functions with different trace topologies. We introduce an external field lambda that controls the partition function topology, all ...

AMER PHYSICAL SOC2020

Tighter thermodynamic bound on the speed limit in systems with unidirectional transitions

Daniel Maria Busiello, Deepak Gupta

We consider a general discrete state-space system with both unidirectional and bidirectional links. In contrast to bidirectional links, there is no reverse transition along the unidirectional links Herein, we first compute the statistical length and the th ...

2020

Depletion Effect-mediated Association of Carbon Nanotube-Polymer Composites and Their Application as Inexpensive Electrode Support Materials

Paul Joseph Dyson, Zhangjun Huang

The association between carbon nanotubes (CNTs) and polymers to afford functional composites has been attributed to enthalpic interactions, neglecting the entropic depletion effect, in which bound solvents are released during the association process. Here, ...

AMER CHEMICAL SOC2020

Corrections to “Experimental Details of a Steep-Slope Ferroelectric InGaAs Tunnel-FET With High-Quality PZT and Modeling Insights in the Transient Polarization”

Mihai Adrian Ionescu, Igor Stolichnov, Ali Saeidi, Hiroshi Iwai

This correspondence highlights that the Gibbs free energy description of a ferroelectric capacitor in series with a paraelectric capacitor, depends on the initial charge on the plates of the ferroelectric capacitor. An incomplete Gibbs free energy descript ...

2020

Concentration of Multi-overlaps for Random Dilute Ferromagnetic Spin Models

Nicolas Macris, Chun Lam Chan, Jean François Emmanuel Barbier

We consider mean field ferromagnetic spin models on dilute random graphs and prove that, with suitable one-body infinitesimal perturbations added to the Hamiltonian, the multi-overlaps concentrate for all temperatures, both with respect to the thermal Gibb ...

SPRINGER2020

Atomistic origins of the limited phase stability of Cs+-rich FAxCs(1-x)PbI3 mixtures

Michael Graetzel, David Lyndon Emsley, Ursula Röthlisberger, Ariadni Boziki, Simone Meloni, Dominik Józef Kubicki, Aditya Mishra

Mixed cation perovskites, [HC(NH2)2]xCs(1-x)PbI3, (FAxCs(1-x)PbI3) with x=0.8 achieve high solar cell power conversion efficiencies (PCEs) while exhibiting long-term stability under ambient conditions. In this work, we perform density functional theory (DF ...

2020

First demonstration of real-time kinetic equilibrium reconstruction on TCV by coupling LIUQE and RAPTOR

Olivier Sauter, Jean-Marc Moret, Federico Alberto Alfredo Felici, Antoine Pierre Emmanuel Alexis Merle, Cristian Galperti, Francesco Carpanese

Kinetic equilibrium reconstruction (KER) in tokamaks is the solution of the free-boundary MHD equilibrium that best fits the external magnetic measurements and the internal plasma profiles as imposed from modeling and/or available internal measurements. In ...

IOP Publishing Ltd2020

N2O Decomposition over Fe-ZSM-5: A Systematic Study in the Generation of Active Sites

Lioubov Kiwi, Bryan Bromley, Fernando Cardenas Lizana

We have carried out a systematic investigation of the critical activation parameters (i.e., final temperature (673-1273 K), atmosphere (He vs. O-2/He), and final isothermal hold (1 min-15 h) on the generation of "alpha-sites", responsible for the direct N2 ...

2020

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Alfredo Pasquarello, Patrick Gono

The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set of catalyst materials including rutile TiO2(110), anatase TiO2(101), SnO2(110) ...

2020

Page 2 sur 2