Partition function (statistical mechanics)

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Thermodynamics
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Related publications (30)

Equilibrium and non-equilibrium furanose selection in the ribose isomerisation network

Paolo De Los Rios, Shiling Liang, Francesco Piazza, Daniel Maria Busiello

The exclusive presence of beta -D-ribofuranose in nucleic acids is still a conundrum in prebiotic chemistry, given that pyranose species are substantially more stable at equilibrium. However, a precise characterisation of the relative furanose/pyranose fra ...

Nature Research2021

Aerosol acidity and liquid water content regulate the dry deposition of inorganic reactive nitrogen

Athanasios Nenes, Spyros Pandis

Ecosystem productivity is strongly modulated by the atmospheric deposition of inorganic reactive nitrogen (the sum of ammonium and nitrate). The individual contributions of ammonium and nitrate vary considerably over space and time, giving rise to complex ...

Copernicus GmbH2021

Loss landscape and symmetries in Neural Networks

Mario Geiger

Neural networks (NNs) have been very successful in a variety of tasks ranging from machine translation to image classification. Despite their success, the reasons for their performance are still not well-understood. This thesis explores two main themes: lo ...

EPFL2021

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

Charge fluctuations from molecular simulations in the constant-potential ensemble

Sara Bonella, Alessandro Coretti

We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charges of electrode atoms are treated as additional degrees of freedom which evolve in time so as to satisfy the c ...

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

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

Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

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

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Sara Bonella, Alessandro Coretti

In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical ...

2020

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