Publications associées à Global uncertainty-sensitivity analysis on mechanistic kinetic models: From model assessment to theory-driven design of nanoparticles

Surface segregation in high-entropy alloys from alchemical machine learning

Michele Ceriotti, Sandip De, Nataliya Lopanitsyna, Guillaume André Jean Fraux, Arslan Mazitov

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

Iop Publishing Ltd2024

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Sauradeep Majumdar

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Ona Segura Lecina

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

EPFL2024

Optical manipulation of plasmonic nanoparticles: Applications in surface chemistry and nano-optics

Jeonghyeon Kim

Optical tweezers are devices that can manipulate nano- and microparticles using a laser. The principle of optical tweezers is to apply a force to an object using the momentum of light. This force is very small, but it is sufficient to move things in the mi ...

EPFL2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

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 ...

EPFL2023

Robust Estimation of the Microstructure of the Early Developing Brain Using Deep Learning

Meritxell Bach Cuadra, Hamza Kebiri

Diffusion Magnetic Resonance Imaging (dMRI) is a powerful non-invasive method for studying white matter tracts of the brain. However, accurate microstructure estimation with fiber orientation distribution (FOD) using existing computational methods requires ...

Springer2023

Price Discrimination with Robust Beliefs

Thomas Alois Weber, Jun Han

This paper considers the problem of second-degree price discrimination when the type distribution is unknown or imperfectly specified by means of an ambiguity set. As robustness measure we use a performance index, equivalent to relative regret, which quant ...

2023

Insights into Electrocatalyst Transformations Studied in Real Time with Electrochemical Liquid-Phase Transmission Electron Microscopy

Vasiliki Tileli, Tzu-Hsien Shen, Robin Pierre Alain Girod

The value of operando and in situ characterization methodologies for understanding electrochemical systems under operation can be inferred from the upsurge of studies that have reported mechanistic insights into electrocatalytic processes based on such mea ...

Amer Chemical Soc2023

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Thi Ha My Pham, Andreas Züttel, Youngdon Ko, Kangning Zhao, Liping Zhong, Manhui Wei

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Royal Society of Chemistry2023

Modulating the Surface Properties of Lithium Niobate Nanoparticles by Multifunctional Coatings Using Water-in-Oil Microemulsions

Sandrine Gerber, Adrian Stefan Gheata, Manon Inès Noëlla Wittwer, Alessandra Spada

Inorganic nanoparticles (NPs) have emerged as promising tools in biomedical applications, owing to their inherent physicochemical properties and their ease of functionalization. In all potential applications, the surface functionalization strategy is a key ...

2023

Lattice Green's function method for Atomistic/Continuum coupling

Ankit Gupta

Metal plasticity is an inherently multiscale phenomenon due to the complex long-range field of atomistic dislocations that are the primary mechanism for plastic deformation in metals. Atomistic/Continuum (A/C) coupling methods are computationally efficient ...

EPFL2023

Robust optimization of control parameters for WEC arrays using stochastic methods

Edie Miglio, Tommaso Vanzan

This work presents a new computational optimization framework for the robust control of parks of Wave Energy Converters (WEC) in irregular waves. The power of WEC parks is maximized with respect to the individual control damping and stiffness coefficients ...

Journal of Computational Physics2023

Strategic Insights into Engineering Parameters Affecting Cell Type-Specific Uptake of DNA-Based Nanomaterials

Maartje Martina Cornelia Bastings, Alice Comberlato, Hugo José Rodriguez Franco, Marianna Mainardi Koga

DNA-based nanomaterials are gaining popularity as uniform and programmable bioengineering tools as a result of recent solutions to their weak stability under biological conditions. The DNA nanotechnology platform uniquely allows decoupling of engineering p ...

American Chemical Society2022

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

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

Plasmon-induced near-infrared fluorescence enhancement of single-walled carbon nanotubes

Giulia Tagliabue, Amirmostafa Amirjani, Ardemis Anoush Boghossian, Sayyed Hashem Sajjadi, Shang-Jung Wu, Alessandra Antonucci, Theodoros Tsoulos

Single-walled carbon nanotubes (SWCNTs) emit near-infrared (NIR) fluorescence that is ideal for optical sensing. However, the low quantum yields diminish the sensor’s signal-to-noise ratio and limits the penetration depths for in vivo measurements. In this ...

2022

Multivalent Pattern Recognition Through Engineering of Spatial Tolerance in DNA-Based Nanomaterials

Hale Bila

Strength in numbers, combining many weak interactions into an overall strong connection, is the fundamental principle of multivaleny. This concept has been exploiting for the engineering of super-selective cell-targeting materials, which generally display ...

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

Bias Cancellation of MixColumns

Francesco Regazzoni, Andrea Felice Caforio, Subhadeep Banik

At COSADE'2020, Carre et al. established a novel biascancelling property of the AES MixColumns matrix that effectively corrects any skewed output distribution of a state byte due to a faulty substitution box. Consequently, any effected byte is rendered uni ...

SPRINGER INTERNATIONAL PUBLISHING AG2022

Functionalization of polymer optical fibers for medical application

Jialuo Luo

The increasing challenges caused by the growing and aging population and the fast pace of life are calling for a change of our current medical care system towards being rapid, easy, and on-demand self-care. Empowerment with the self-caring components such ...

EPFL2022