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Concept

Gibbs free energy

Related publications (30)

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, Alessandro Coretti, David Daniel Girardier

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Repair or Degrade: the Thermodynamic Dilemma of Cellular Protein Quality-Control

Paolo De Los Rios, Bruno Claude Daniel Fauvet, Satyam Tiwari, Mathieu Rebeaud

Life is a non-equilibrium phenomenon. Owing to their high free energy content, the macromolecules of life tend to spontaneously react with ambient oxygen and water and turn into more stable inorganic molecules. A similar thermodynamic picture applies to th ...

FRONTIERS MEDIA SA2021

Bending Response of a Book with Internal Friction

Pedro Miguel Nunes Pereira de Almeida Reis, Tian Chen, Samuel Jean Bernard Poincloux

We study the bending of a booklike system, comprising a stack of elastic plates coupled through friction. The behavior of this layered system is rich and nontrivial, with a nonadditive enhancement of the apparent stiffness and a significant hysteretic resp ...

2021

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

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

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

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

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

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

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

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