Concept

Enthalpie libre

Publications associées (304)

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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

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Nicola Marzari, Giuliana Materzanini, Aris Marcolongo, Leonid Kahle

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics i ...

AMER PHYSICAL SOC2021

This paper introduces a new fatigue life prediction methodology for viscoelastic materials in the tension-tension fatigue loading region. The model was established based on the total amount of energy dissipated during fatigue loading, and offers two main a ...

ELSEVIER SCI LTD2021

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

The free energy plays a fundamental role in theories of phase transformations and microstructure evolution. It encodes the thermodynamic coupling between different fields, such as mechanics and chemistry, within continuum descriptions of non-equilibrium ma ...

Elsevier2020

, , ,

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

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, 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 ...

ACS2020

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