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

Publications associées (41)

Hyphenated elemental analysis methods for characterizing trace gas compounds and nano-objects for energy and environmental applications

This thesis addresses two urgent challenges in the pursuit of cleaner energy and environmental sustainability. First, it advances the quantification of problematic trace compounds in biogas derived from waste streams. Second, it refines rapid characterizat ...

EPFL2025

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

The molecular scale mechanism of deposition ice nucleation on silver iodide

Athanasios Nenes, Mária Lbadaoui-Darvas

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

Atomic investigations of dislocation phenomena in HCP magnesium and BCC high entropy alloys

Xin Liu

Dislocation phenomena in crystal materials are fundamental to understanding mechanical behaviors such as plasticity and strengthening. This study investigates the atomistic mechanisms of dislocation phenomena in hexagonal close-packed (HCP) magnesium (Mg) ...

EPFL2024

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

Athanasios Nenes, Satoshi Takahama, Mária Lbadaoui-Darvas

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

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

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

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Kevin Rossi

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

ROYAL SOC CHEMISTRY2023

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

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

Athanasios Nenes, Mária Lbadaoui-Darvas

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

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, 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

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials

Nicola Marzari, Marco Gibertini, Samuel Poncé, Massimiliano Stengel

Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, in-cluding field-effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered by scattering ...

AMER PHYSICAL SOC2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

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

Synthetic approaches for perovskite thin films and single-crystals

Mohammad Khaja Nazeeruddin

Halide perovskites are compelling candidates for the next generation of clean-energy-harvesting photovoltaic technologies owing to an unprecedented increase in power conversion efficiency and their low cost, facile fabrication and outstanding semiconductor ...

Royal Soc Chemistry2023