Publications related to State function

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

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

Control-oriented modeling and analysis of tubular dielectric elastomer actuators dedicated to cardiac assist devices

Yves Perriard, Yoan René Cyrille Civet, Thomas Guillaume Martinez, Armando Matthieu Walter, Ning Liu

This paper deals with the control-oriented modeling of a multilayered dielectric elastomer actuator based tube. The actuator is clamped at both sides and performs a radial displacement. The hyperelastic deformation and the viscoelastic performance, togethe ...

2022

Failure mechanism of fine-grained soil-structure interface for energy piles

Lyesse Laloui, Elena Ravera

The response of the soil-structure interface can significantly affect the performance of any geotechnical structure. Thermal cycles are a new factor that influence the response to all structures that have an energy function in addition to the structural on ...

2022

In situ work function measurements of W, WO3 nanostructured surfaces

Francisco Sanchez

Surface nanostructuring enables the fabrication of materials with highly desirable properties. Nanostructured tungsten surfaces have potential applications in solar water splitting. Exposing a polished tungsten surface to helium plasma induces various surf ...

ELSEVIER SCIENCE SA2022

Mathematical Foundations of Adaptive Isogeometric Analysis

Annalisa Buffa, Rafael Vazquez Hernandez

This paper reviews the state of the art and discusses recent developments in the field of adaptive isogeometric analysis, with special focus on the mathematical theory. This includes an overview of available spline technologies for the local resolution of ...

SPRINGER2022

Electronic properties and ion migration of “in vacuo” lithiated nanoporous WO3:Mo thin films

Andreas Schueler, Josef Andreas Schuler, Luc Burnier, Jérémy Jacques Antonin Fleury

Electrochromic (EC) glazing helps manage daylight and solar heat gains in building, thereby allowing a reduction in energy consumption caused by heating, cooling, and artificial lighting. This study relates the optical and electronic properties of nanoporo ...

2022

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, Alessandro Coretti, David Daniel Girardier

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Dissipation-driven selection of states in non-equilibrium chemical networks

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

Life has most likely originated as a consequence of processes taking place in non-equilibrium conditions (e.g. in the proximity of deep-sea thermal vents) selecting states of matter that would have been otherwise unfavorable at equilibrium. Here we present ...

2021

How the first wave of COVID-19 in Switzerland affected residential preferences

Vincent Kaufmann, Claudia Rebeca Binder Signer, Livia Bianca Fritz, Anna Pagani, Ralph Hansmann

During the first wave of COVID-19, residents’ health and well-being were challenged as residential environments suddenly had to accommodate most of the functions of an urban system. Although scholars and practitioners have proposed reconsidering dwelling r ...

2021

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

Non-classical photon-phonon correlations at room temperature

Santiago Tarrago Velez

With the development of quantum optics, photon correlations acquired a prominent role as a tool to test our understanding of physics, and played a key role in verifying the validity of quantum mechanics. The spatial and temporal correlations in a light fie ...

EPFL2021

First demonstration of real-time kinetic equilibrium reconstruction on TCV by coupling LIUQE and RAPTOR

Olivier Sauter, Jean-Marc Moret, Federico Alberto Alfredo Felici, Antoine Pierre Emmanuel Alexis Merle, Cristian Galperti, Francesco Carpanese

Kinetic equilibrium reconstruction (KER) in tokamaks is the solution of the free-boundary MHD equilibrium that best fits the external magnetic measurements and the internal plasma profiles as imposed from modeling and/or available internal measurements. In ...

IOP Publishing Ltd2020

Electrosorption at metal surfaces from first principles

Nicola Marzari

Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry. Here, we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics appro ...

NATURE PUBLISHING GROUP2020

Aerosol pH and liquid water content determine when particulate matter is sensitive to ammonia and nitrate availability

Athanasios Nenes, Spyros Pandis

Nitrogen oxides (NOx) and ammonia (NH3) from anthropogenic and biogenic emissions are central contributors to particulate matter (PM) concentrations worldwide. The response of PM to changes in the emissions of both compounds is typically studied on a case- ...

Copernicus Publications2020

Numerical and experimental investigations on non-contacting seals for small-scale applications

Suresh Katuwal Chhetri

Dynamic non-contacting seals have been identified as the most appropriate sealing technology for reduced-scale and high-speed turbomachinery applications since they provide a clearance gap preventing rotor-to-seal contact during operation. Yet, any clearan ...

EPFL2020

A New Time-Varying Feedback RISE Control of PKMs: Theory and Application

Mohamed Bouri

In this paper, we propose a novel time-varying feedback control strategy based on the Robust Integral of the Sign of the Error (RISE). The main motivation is to enhance the tracking performance of RISE controller at high dynamic operating conditions. RISE ...

IEEE2019

An electron acceptor molecule in a nanomesh: F(4)TCNQ on h-BN/Rh(111)

Huanyao Cun, Silvan Dino Marcos Roth

The adsorption of molecules on surfaces affects the surface dipole and thus changes in the work function may be expected. The effect in change of work function is particularly strong if charge between substrate and adsorbate is involved. Here we report the ...

ELSEVIER SCIENCE BV2018

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Michele Ceriotti, Mariana Rossi Carvalho

Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQEs) influence the structural stability and the dynamical properties of t ...

2018

Breakdown of the Wiedemann-Franz law in a unitary Fermi gas

Jean-Philippe Brantut, Samuel Häusler

We report on coupled heat and particle transport measurements through a quantum point contact (QPC) connecting two reservoirs of resonantly interacting, finite temperature Fermi gases. After heating one of them, we observe a particle current flowing from c ...

National Academy of Sciences2018