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Publications associées (32)

Boosting hydrogen production via urea electrolysis on an amorphous nickel phosphide/graphene hybrid structure

Paul Joseph Dyson, Zhaofu Fei, Lu Chen, Yun Tong

Overall urea electrolysis has favorable thermodynamic properties and can complement traditional water splitting by simultaneously purifying urea-rich waste streams. However, the kinetics of the reaction is slow and more efficient catalysts are required. In ...

SPRINGER2021

All-Solid-State Ion-Selective Electrodes: A Tutorial for Correct Practice

Giovanni De Micheli, Sandro Carrara, Mandresy Ivan Ny Hanitra, Irene Taurino, Francesca Criscuolo

The research on ion-measuring devices has seen a rapid expansion in the last years as a consequence of the growing interest in wearable sensors for biofluids analysis and in portable devices for remote or in-line water and food quality monitoring. As a res ...

2021

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

Paolo De Los Rios, Bruno Claude Daniel Fauvet, Pierre Goloubinoff, 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

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

Global Free-Energy Landscapes as a Smoothly Joined Collection of Local Maps

Michele Ceriotti, Gareth Aneurin Tribello, Federico Giberti

Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...

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

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Eduardo Carrascosa Casado, Robert Richter

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to catalyze the formation of H-2 in certain regions of space, but it remains unclear under which circumstances this mechanism is viable given the reduced carbon backbone stabilit ...

2021

Surface energy contributions to the work of infiltration in metal matrix composite processing

Andreas Mortensen, Gionata Schneider

The work needed to mechanically drive molten metal into a porous solid preform when producing a composite material by infiltration can significantly exceed the energy change required for thermodynamically reversible infiltration. We measure, by quantitativ ...

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

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

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

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

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