Publication
Thermalization and hydrodynamics of two-dimensional quantum field theories
Publications associées (39)
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The corrosion mechanisms of a Roman iron bezel ring were investigated by in-depth characterization of its uncommon corrosion pattern and thermodynamic modelling. A silver foil and altered glass remnants were identified, covered with thick strata of magneti ...
2024Soliton gas: Theory, numerics, and experiments
The concept of soliton gas was introduced in 1971 by Zakharov as an infinite collection of weakly interacting solitons in the framework of Korteweg-de Vries (KdV) equation. In this theoretical construction of a diluted (rarefied) soliton gas, solitons with ...
Amer Physical Soc2024Precipitation, Characterization, Kinetic, and Thermodynamic Modelling of Synthetic C-S-H Systems (C-S-H, CASH, CSH+$)
This thesis investigates the effects of aluminates, sulfates, and heterogeneous substrates on the nucleation and growth of synthetic calcium-silicate-hydrates (C-S-H) produced by dropwise precipitation. The use of synthetic C-S-H, separate from other cemen ...
EPFL2022Semiclassical methods in conformal field theories scrutinized by the epsilon-expansion
Conformal Field Theories (CFTs) are crucial for our understanding of Quantum Field Theory (QFT). Because of their powerful symmetry properties, they play the role of signposts in the space of QFTs. Any method that gives us information about their structure ...
EPFL2022Uncertainty estimation for molecular dynamics and sampling
Michele Ceriotti, Federico Grasselli, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar Albert Engel, Giulio Imbalzano
Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...
2021Characterising Structure and Stability of Materials using Machine Learning
The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...
EPFL2020Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats
Michele Ceriotti, Jinggang Lan, David Mark Wilkins, Venkat Kapil
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires computationally demanding path integral techniques. Considerable success has been ...
2020Thermochemical Stability of Hybrid Halide Perovskites
Joachim Maier, Alessandro Senocrate
This contribution discusses the chemical stability of methylammonium (MA) halide perovskites (MAPbI(3), MAPbBr(3), and MAPbCl(3)); it considers degradation processes relevant for devices (vs T, O-2, H2O, voltage, illumination) by outlining their thermodyna ...
AMER CHEMICAL SOC2019The underappreciated role of nonvolatile cations in aerosol ammonium-sulfate molar ratios
Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...
2018Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules
Berend Smit, Matthew David Witman
Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...
2018