Publication
Ab initio studies of layering behavior of liquid sodium surfaces and interfaces
Related publications (59)
Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
EPFL2023Wetting Dynamics Beneath an Impacting Droplet
Many natural and industrial processes involve fluid flow at a three phase interface between liquid, solid and gas. When the liquid is forced to move rapidly over the solid surface, the physical mechanisms governing contact line motions are multi-phase and ...
EPFL2023The Three-Phase Contact Potential Difference Modulates the Water Surface Charge
Aleksandra Radenovic, Andrei Kiselev, Vasily Artemov, Roman Doronin
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 SOC2023The Three-Phase Contact Potential Difference Modulates the Water Surface Charge
Aleksandra Radenovic, Andrei Kiselev, Vasily Artemov, Roman Doronin
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 SOC2023Spectroscopy and dynamics at liquid water interfaces
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 ...
EPFL2022Transferable machine-learning models of complex materials: the case of GaAs
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 ...
EPFL2021Retention of E. coli and water on the skin after liquid contact
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 ...
2020Absolute 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 ...
2019Surfing the capillary wave: Wetting dynamics beneath an impacting drop
John Martin Kolinski, Ramin Kaviani
The initiation of contact between liquid and a dry solid is of great fundamental and practical importance. We experimentally probe the dynamics of wetting that occur when an impacting drop first contacts a dry surface. We show that, initially, wetting is m ...
AMER PHYSICAL SOC2019Studies on fluid dynamics of the flow field and gas transfer in orbitally shaken tubes
Florian Maria Wurm, David Hacker, Xiao Shen, Dominique Terry Monteil Jr, Likuan Zhu
Orbitally shaken cylindrical bioreactors [OrbShake bioreactors (OSRs)] without an impeller or sparger are increasingly being used for the suspension cultivation of mammalian cells. Among small volume OSRs, 50-mL tubes with a ventilated cap (OSR50), origina ...
American Chemical Society2017