Publications related to Intensive and extensive properties

Roughness Evolution Induced by Third-Body Wear

Jean-François Molinari, Tobias Brink, Antonio Joaquin Garcia Suarez

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently flat surfaces is revealed. Roughness i ...

2024

Computational fluid dynamics simulations of the heat transfer properties of graphene-based nanolubricants and application to hydrodynamic lubrication

Roberto Guarino

In this paper, we consider experimental data available for graphene-based nanolubricants to evaluate their convective heat transfer performance by means of computational fluid dynamics (CFD) simulations. Single-phase models with temperature-dependent prope ...

Aip Publishing2024

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Influence of the molecular weight and physical properties of a thermoplastic polymer on its dynamic wetting behavior

Valentin Rougier

The wetting dynamics of molten thermoplastic polymers, which are known to influence the force balance of the triple line, are not understood properly despite their importance in many industrial processes. In particular, the influence of the molecular weigh ...

Elsevier2023

Frequency and time domains interactions in nanophotonics

Andrei Kiselev

In this thesis, we discuss the problems of scattering and optical manipulation related to nanosystems of different complexities. The multipolar decomposition method is used to represent scattering processes in nanosystems as a series of elementary excitati ...

EPFL2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Hydro-mechanichal characterisation of bentonite/steel interfaces

Alessio Ferrari, Eleni Stavropoulou, Fabiana Sannasardo

The hydromechanical response of a Wyoming-type bentonite (MX-80) and its interface with steel was studied in terms of shear resistance under different hydration levels. A series of shear tests under constant normal stress were performed in total suction co ...

2023

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Thermodynamics of organic electrochemical transistors

Matteo Cucchi, Hsin Tseng

Though models describing the operating mechanism of organic electrochemical transistors (OECTs) have been developed, these models are unable to accurately reproduce OECT electrical characteristics. Here, the authors report a thermodynamic-based framework t ...

Nature Portfolio2022

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Sebastian James Davis

Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...

National Academy of Sciences2022

Intrinsically High Capacity of Animal Cells From a Symbiotic Cnidarian to Deal With Pro-Oxidative Conditions

Gaëlle Delphine Toullec

The cnidarian-dinoflagellate symbiosis is a mutualistic intracellular association based on the photosynthetic activity of the endosymbiont. This relationship involves significant constraints and requires co-evolution processes, such as an extensive capacit ...

FRONTIERS MEDIA SA2022

Cavity Quantum Electrodynamics with strongly correlated fermions

Kevin Etienne Robert Roux

This thesis presents the first cavity quantum electrodynamics experiments performed with a degenerate gas of

^6

Li with strong atom-atom interactions. The first part of this manuscript describes the design and the building of the apparatus that has been e ...

EPFL2022

Conjugate heat transfer in isolated granular clusters with interstitial fluid using lattice Boltzmann method

Mehrdad Kiani Oshtorjani

The conjugate heat transfer in mixtures of a fluid and single granular clusters is studied in this paper using a novel lattice Boltzmann method (LBM) programmed for parallel computation on the graphics processing unit (GPU). The LBM is validated for heat c ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Portable Multi-Frequency Impedance-Sensing Device for Bacteria Classification in a Flowing Liquid

Sandro Carrara, Karim Bouzid

This paper presents a novel impedance-sensing device and its related microfluidics system developed to characterize the macroscopical properties of bacteria and microparticles. The system is based on a phase-sensitive detector with square-waves excitation ...

IEEE2022

A mixture model to take into account diluted gas in liquid flow: applications to aluminium electrolysis

Emile Tryphon Pierre Soutter

Aluminium is a metal sought in the industry because of its various physical properties. It is produced by an electrolysis reduction process in large cells. In these cells, a large electric current goes through the electrolytic bath and the liquid aluminium ...

EPFL2022

Temperature Dependent Properties of the Aqueous Electron

Alfredo Pasquarello, Jinggang Lan

The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

Wiley-VCH Verlag GmbH2022

Hydrodynamic and geometric effects in the sedimentation of model run-and-tumble microswimmers

Ignacio Pagonabarraga Mora

The sedimentation process in an active suspension is the result of the competition between gravity and the autonomous motion of particles. We carry out simulations of run-and-tumble squirmers that move in a fluid medium, focusing on the dependence of the n ...

ROYAL SOC CHEMISTRY2022

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

Finite-temperature materials modeling from the quantum nuclei to the hot electron regime

Michele Ceriotti, Chiheb Ben Mahmoud, Nataliya Lopanitsyna

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are usually hindere ...

2021