Publications related to Cavitation Bubbles inside Spherical Water Drops in Microgravity

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

The Three-Phase Contact Potential Difference Modulates the Water Surface Charge

Aleksandra Radenovic, Andrei Kiselev, Roman Doronin, Vasily Artemov

The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

AMER CHEMICAL SOC2023

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Philip Robin Loche

Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...

AIP Publishing2022

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

Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Kevin Sivula, Rangsiman Ketkaew

An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...

ELSEVIER2022

Molecular insights into the electrical double layer of colloidal oxide particles obtained through second harmonic scattering

Marie Bischoff

Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...

EPFL2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

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

Dissociative Sticking Probability of Methane on Pt(110)-(2×1)

Rainer Beck, Ana Gutiérrez González

In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorp ...

2021

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

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Shape Engineering of Metal-Organic Frameworks via MOF@Polymer Composite Fabrication

Bardiya Valizadeh

Metal-organic frameworks (MOFs) are a fascinating class of porous materials that have become the subject of research owing to their unique characteristics such as high surface areas, low densities, and structural tunability. Recently, the research has been ...

EPFL2020

Appearance of polished 18 karat gold surfaces: linking aesthetics to surface features

Leili Batooli

Impeccable appearance of surfaces is a key constraint in high-end jewelry and watch manufacturing. Based on long tradition in the industry, appearance of products is assessed by trained individuals through visual inspection in designated intervals on the p ...

EPFL2019

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Francesco Stellacci, Quy Ong Khac, Sylvie Roke, Zhi Luo, Michele Ceriotti, Filip Kovacik, David Mark Wilkins, Halil Ibrahim Okur, Anna Murello

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

National Academy of Sciences2019

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

Mohammad Khaja Nazeeruddin, Emad Oveisi, Seyedmohamad Moosavi, Berend Smit, Mehrdad Asgari, Wendy Lee Queen, Aron Joel Huckaba, Li Peng, Sudabeh Jawahery, Shuliang Yang

High internal surface areas, an asset that is highly sought after in material design, has brought metal-organic frameworks (MOFs) to the forefront of materials research. In fact, a major focus in the field is on creating innovative ways to maximize MOF sur ...

2019

Molecular Level Interfacial Studies of Nanoemulsions: Surface Structure, Specific Ion Effects and Stability

Evangelia Zdrali

This thesis is a study on the molecular structure of the interface of nanometer-sized oil droplets dispersed in water, a system known as oil-in-water nanoemulsion. The motivation for this research is the large significance of the interfacial nanostructures ...

EPFL2019

Production of phosphorene nanoribbons

Vasiliki Tileli

Phosphorene is a mono-elemental, two-dimensional (2D) substance with outstanding, highly directional properties and a bandgap that depends on the number of layers of the material(1-8). Nanoribbons, meanwhile, combine the flexibility and unidirectional prop ...

NATURE PUBLISHING GROUP2019

Interface-fitted moving mesh method for axisymmetric two-phase flow in microchannels

John Richard Thome, Gustavo Rabello Dos Anjos, Erik Gros

A boundary-fitted moving mesh scheme is presented for the simulation of two-phase flow in two-dimensional and axisymmetric geometries. The incompressible Navier-Stokes equations are solved using the finite element method, and the mini element is used to sa ...

Wiley2018

Atomistic simulation of bio-relevant ionic and organic species interacting with rutile - Towards the understanding of apatite formation

Azade Yazdan Yar

Atomistic simulation methods, namely molecular dynamics and well-tempered metadynamics, are used in this thesis to investigate apatite formation from different aspects. First, ions which are more abundant in SBFs under physiological conditions were identif ...

EPFL2018

Computer modelling of the surface tension of the gas-liquid and liquid-liquid interface

Dominic John Tildesley

This review presents the state of the art in molecular simulations of interfacial systems and of the calculation of the surface tension from the underlying intermolecular potential. We provide a short account of different methodological factors (size-effec ...

Royal Society of Chemistry2016