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Concept

Ménisque (physique)

Publications associées (31)

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Nature Portfolio2023

Advancing first principle-based molecular dynamics of biological systems with machine learning

François Louis Mouvet

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

EPFL2023

Subharmonic parametric instability in nearly brimful circular cylinders: a weakly nonlinear analysis

François Gallaire, Francesco Viola, Alessandro Bongarzone

In labscale Faraday experiments, meniscus waves respond harmonically to small-amplitude forcing without threshold, hence potentially cloaking the instability onset of parametric waves. Their suppression can be achieved by imposing a contact line pinned at ...

Cambridge University Press2022

Spectroscopy and dynamics at liquid water interfaces

Bruno Credidio

This thesis is a detailed description of three experimental investigations on aqueous interfaces. All projects made use of the microjet technology or the more recently developed flat-jet technique which enables the implementation of liquid water in vacuum ...

EPFL2022

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Evaluation of Drainage Phase Diagram for PEM Fuel Cell Porous Layer

Mahbod Heidari

The drainage process in the gas diffusion layer (GDL) of proton exchange membrane (PEM) fuel cells is investigated with an ex situ experimental approach. The drainage process is investigated for stable displacement, capillary fingering, and viscous fingeri ...

IEEE2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fi ...

AMER PHYSICAL SOC2021

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

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2022

Structural Disorder and Magnetic Order in Atomically Thin Crystals

Michele Pizzochero

This Thesis is mainly devoted to the exploration of the structural disorder and magnetic order in two-dimensional crystals by means of first-principles methodologies. Firstly, we present a comparative study of defect formation in the semiconducting 2H and ...

EPFL2020

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

Retention of E. coli and water on the skin after liquid contact

Tamar Kohn, Timothy R. Julian

The frequent contact people have with liquids containing pathogenic microorganisms provides opportunities for disease transmission. In this work, we quantified the transfer of bacteria—using E. coli as a model- from liquid to skin, estimated liquid retenti ...

2020

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Alfredo Pasquarello, Kyriakos Stylianou, Stavroula Kampouri, Stefano Falletta, Patrick Gono, Zhendong Guo

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...

Royal Society of Chemistry2020

Microscale physico-chemical interactions between hydrodynamically confined liquids and immersed biological surfaces

David Philipp Taylor

In contrast to conventional microfluidics, where liquids are typically manipulated within closed channels, open-space microfluidics has emerged as a new class of techniques that are well suited for ver-satile interaction with biological substrates. In part ...

EPFL2019

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Francesco Ambrosio, Oliviero Andreussi, Zhendong Guo

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

Picture of the wet electron: a localized transient state in liquid water

Alfredo Pasquarello, Francesco Ambrosio, Michele Pizzochero

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

2019

Bio-Inspired Fluorine-Free Self-Cleaning Polymer Coatings

Yves Leterrier, Sara Dalle Vacche, Feyza Karasu Kiliç

Bio-inspired fluorine-free and self-cleaning polymer coatings were developed using a combination of self-assembly and UV-printing processes. Nasturtium and lotus leaves were selected as natural template surfaces. A UV-curable acrylate oligomer and three ac ...

2018