Publication

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

Publications associées (31)

Multi-Level Monte Carlo Methods for Uncertainty Quantification and Risk-Averse Optimisation

This work aims to study the effects of wind uncertainties in civil engineering structural design. Optimising the design of a structure for safety or operability without factoring in these uncertainties can result in a design that is not robust to these per ...

EPFL2022

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

David Benjamin Roger Antoine Gajan, Pierrick Berruyer, Moreno Lelli, Zhuoran Wang

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

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

Computational Analysis and Design of Structurally Stable Assemblies with Rigid Parts

An assembly refers to a collection of parts joined together to achieve a specific form and/or functionality. Assemblies make it possible to fabricate large and complex objects with several small and simple parts. Such parts can be assembled and disassemble ...

EPFL2021

Surface Potential and Interfacial Water Order at the Amorphous TiO2 Nanoparticle/Aqueous Interface

Arianna Marchioro, Sylvie Roke, Marie Bischoff

Colloidal nanoparticles exhibit unique size-dependent properties differing from their bulk counterpart, which can be particularly relevant for catalytic applications. To optimize surface-mediated chemical reactions, the understanding of the microscopic str ...

2020

Toward Nanotechnology-Enabled Approaches against the COVID-19 Pandemic

Francesco Stellacci

The COVID-19 outbreak has fueled a global demand for effective diagnosis and treatment as well as mitigation of the spread of infection, all through large-scale approaches such as specific alternative antiviral methods and classical disinfection protocols. ...

AMER CHEMICAL SOC2020

Recent advances on sputtered films with Cu in ppm concentrations leading to an acceleration of the bacterial inactivation

Juan Kiwi, Sami Rtimi

This review focuses on the acceleration of the bactericidal and fungicidal effects by uniform, adhesive Cu-based nanocomposites on textile and thin polymer surfaces. The acceleration of the bacterial inactivation kinetics mediated by Cu, TiO2/Cu and ZrO2-T ...

ELSEVIER2020

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

Comparative characterisation of non-monodisperse gold nanoparticle populations by X-ray scattering and electron microscopy

Francesco Stellacci, Stefan Guldin, Zhi Luo, Ye Yang, Suiyang Liao, Runzhang Qi

Accurate nanoparticle size determination is essential across various research domains, with many functionalities in nanoscience and biomedical research being size-dependent. Although electron microscopy is capable of resolving a single particle down to the ...

2020

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Mehrdad Asgari

Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...

EPFL2020

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