Publications associées à Statistique de Maxwell-Boltzmann

Unlocking crowding by ensemble statistics

Michael Herzog, David Pascucci, Oh-Hyeon Choung, Yury Markov, Natalia Tiurina

In crowding,1-7 objects that can be easily recognized in isolation appear jumbled when surrounded by other elements.8 Traditionally, crowding is explained by local pooling mechanisms,3,6,9-15 but many findings have shown that the global configuration of th ...

2022

Cryogenic MOSFET Modeling for Large-Scale Quantum Computing

Arnout Lodewijk M Beckers

Promising results of state-of-the-art quantum computers fuel a world-wide effort in academic and private research laboratories to scale up the number of qubits and improve their characteristics in large arrays. To meet the scale-up challenge, innovative mi ...

EPFL2021

Using High-Temporal-Resolution Ambient Data to Investigate Gas-Particle Partitioning of Ammonium over Different Seasons

Athanasios Nenes, Qianyu Zhao, Yan Feng

Ammonium is one of the dominant inorganic water-soluble ions in fine particulate matter (PM2.5). In this study, source apportionment and thermodynamic equilibrium models were used to analyze the relationship between pH and the partitioning of ammonium (eps ...

AMER CHEMICAL SOC2020

Entropy in Spin Relaxation, Spintronics, and Magnetic Resonance

Ferenc Simon

The entropy change during spin relaxation for a realistic model system is studied, whose spin dynamics can be handled with the Boltzmann equation. The time evolution of the von Neumann entropy is monitored during the process and is compared with the recent ...

WILEY-V C H VERLAG GMBH2020

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, and rutile and ana ...

2020

Grand canonical simulations of electrochemical interfaces in implicit solvation models

Nicola Marzari, Oliviero Andreussi, Nicolas Georg Hörmann

We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

AMER INST PHYSICS2019

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

2018

Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

Michele Ceriotti, Michael John Willatt

Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot b ...

2018

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

Quantum-statistical properties of the emission from two-level atoms embedded in coupled cavities

Paolo Schwendimann, Antonio Quattropani

The quantum-statistical properties of the radiation emitted from two coupled cavities containing one or two two-level atoms are discussed, and both configurations are compared. The results concerning stationary photon statistics, photon blocking, squeezing ...

Amer Physical Soc2012