Publications associées à Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification

The molecular scale mechanism of deposition ice nucleation on silver iodide

Mária Lbadaoui-Darvas, Athanasios Nenes, André Welti

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

Royal Soc Chemistry2024

Deposition freezing, pore condensation freezing and adsorption: three processes, one description?

Mária Lbadaoui-Darvas, Athanasios Nenes

Heterogeneous ice nucleation impacts the hydrological cycle and climate through affecting cloud microphysical state and radiative properties. Despite decades of research, a quantitative description and understanding of heterogeneous ice nucleation remains ...

Copernicus GmbH2023

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

Francesco Stellacci, Paulo Henrique Jacob Silva, Alejandro Lapresta Fernandez

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

ELSEVIER2022

Low and high frequency electromagnetic forces: numerical modelling and practical applications

Marco Riccardi

The understanding and manipulation of nanoscale analytes is a central theme in nanotechnology and has been one of the main driving forces behind the development of this field as we know it today. Furthermore, such a technology has the potential to also rev ...

EPFL2022

Focusing on the liquid role in the vapour liquid solid growth mechanism

Lea Ghisalberti

In this work we dive into key questions regarding the wetting of a nanoscale droplet which provides fundamental understanding of Vapor-Liquid-Solid growth mode of nanowires. This understanding is important to performreproducible NW fabrication and allow th ...

EPFL2021

Fabrication of micrometer-sized drops as templates for particles

Mathias Steinacher

Drops are omnipresent in our daily life for example in the form of rain drops or as oil drops in a salad dressing. On a technological basis, drops can be used to conduct chemical or biological reactions. These drops often serve as templates to produce mate ...

EPFL2021

Molecular simulations of interfacial systems: challenges, applications and future perspectives

Satoshi Takahama, Mária Lbadaoui-Darvas, Athanasios Nenes

We present a comprehensive review of methods and applications of molecular simulations of interfacial systems. We give a detailed overview of the main techniques and major challenges in the following aspects of solid and fluid surfaces: adsorption at solid ...

TAYLOR & FRANCIS LTD2023

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

3D Ordering at the Liquid-Solid Polar Interface of Nanowires

Cécile Hébert, Duncan Thomas Lindsay Alexander, Anna Fontcuberta i Morral, Gözde Tütüncüoglu, Nicolas Tappy, Martin George Friedl, Michele Ceriotti, Luca Francaviglia, Giulio Imbalzano, Mahdi Zamani, Lea Ghisalberti, Sara Marti Sanchez

The nature of the liquid-solid interface determines the characteristics of a variety of physical phenomena, including catalysis, electrochemistry, lubrication, and crystal growth. Most of the established models for crystal growth are based on macroscopic t ...

Wiley2020

Solidification of Metallic Alloys: Does the Structure of the Liquid Matter?

Michel Rappaz, Güven Kurtuldu

In 1952, Frank (Proc R Soc Lond Ser-Math Phys Sci 215:43-46, 1952) already postulated that Icosahedral Short Range Order (ISRO) of atoms in the liquid could possibly explain the large nucleation undercoolings measured in metallic alloys by Turnbull and Fis ...

SPRINGER2020

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

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

From Experiment to Kinetic and Thermodynamic Modelling of Precipitation: Examples of Calcium Silicate Hydrate (C-S-H) and Gold Nanoparticles

Mohammad Reza Andalibi

Precipitation is a process wherein a solid phase forms from a solution. Precipitation is at the heart of many industries producing pharmaceuticals, catalysts, ceramics, and nanoparticles. In addition to being a material synthesis route, precipitation has i ...

EPFL2019

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

Michael Graetzel, Ursula Röthlisberger, Michele Parrinello, Mohammad Ibrahim Dar, Paramvir Ahlawat

In the ongoing intense quest to increase the performance of perovskite solar cells, optimizing the morphology of perovskite material has become imperative to achieve high power conversion efficiencies. Despite the fact that nucleation plays a key role in c ...

ACS2019

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

Michele Ceriotti, Bingqing Cheng

Estimating the homogeneous ice nucleation rate from undercooled liquid water is crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory. From a theoretical point of view, d ...

2018

Unravelling the precipitation pathway of biorelevant minerals: from fundamental studies to biomedical applications

Agnese Carino

The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach. The time-resolved analytical data were collected using a controlled-composition method and i ...

EPFL2018

Implementation of a comprehensive ice crystal formation parameterization for cirrus and mixed-phase clouds in the EMAC model (based on MESSy 2.53)

Athanasios Nenes

A comprehensive ice nucleation parameterization has been implemented in the global chemistry-climate model EMAC to improve the representation of ice crystal number concentrations (ICNCs). The parameterization of Barahona and Nenes (2009, hereafter BN09) al ...

2018

Elastoplastic description of sudden failure in athermal amorphous materials during quasistatic loading

Marko Popovic, Matthieu Wyart, Thomas Willem Jan de Geus

The response of amorphous materials to an applied strain can be continuous or instead discontinuous if the initial configuration is very stable. We study theoretically how such a stress drop emerges as the system's initial stability is increased. We show t ...

AMER PHYSICAL SOC2018

The interfacial structure of water droplets in a hydrophobic liquid

Sylvie Roke, Nikolay Smolentsev

Nanoscopic and microscopic water droplets and ice crystals embedded in liquid hydrophobic surroundings are key components of aerosols, rocks, oil fields and the human body. The chemical properties of such droplets critically depend on the interfacial struc ...

Springer Nature2017

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit

Michele Ceriotti, Bingqing Cheng, Gareth Aneurin Tribello

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can ...

American Institute of Physics2017