Publications associées à Solide moléculaire

The molecular scale mechanism of deposition ice nucleation on silver iodide

Athanasios Nenes, Mária Lbadaoui-Darvas, André Welti

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

Design and Synthesis of Bio-based Amphiphiles from Lignocellulosic Biomass

Songlan Sun

In the pursuit of a carbon-neutral chemical industry, minimizing fossil feedstock consumption while integrating renewable carbon sources is imperative. Surfactants, inherently amphiphilic, pose challenges in separation and recovery processes. Given their e ...

EPFL2024

Dataset for "Complexity of crack front geometry enhances toughness of brittle solids"

John Martin Kolinski, Chenzhuo Li, Xinyue Wei

This data package supports the publication 'Complexity of crack front geometry enhances toughness of brittle solids' by Xinyue Wei, Chenzhuo Li, Cían McCarthy, and John M. Kolinski Nature physics (2024) - https://doi.org/10.1038/s41567-024-02435-x DOI: 1 ...

Zenodo2024

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Philip Robin Loche, Kevin Kazuki Huguenin-Dumittan

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Amer Chemical Soc2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Crack tip kinematics reveal the process zone structure in brittle fracture

John Martin Kolinski, Chenzhuo Li, Xinyue Wei

When brittle hydrogels fail, several mechanisms conspire to alter the state of stress near the tip of a crack, and it is challenging to identify which mechanism is dominant. In the fracture of brittle solids, a sufficient far-field stress results in the co ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Atomic-level structure determination of amorphous molecular solids by NMR

David Lyndon Emsley, Arthur César Pinon, Pinelopi Moutzouri, Manuel Cordova

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Nature Portfolio2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Direct Observation of the Phase Transition in C60 Fullerene

Chengcheng Yan

In the third study, the order-disorder phase transition of single-crystal C60 is studied using time-resolved electron microscopy. Solid C60 undergoes a first-order phase transition upon heating to 260 K. This is a structural transition from the low-tempera ...

EPFL Infoscience2023

Resolving the charging paradox of neat oil droplets in water

Sergey Kulik

The thesis covers the series of questions regarding the molecular structure and charge of oil nanodroplets in water. This work proposes a mechanism responsible for the stabilization of oil nanodroplets in water, which does not involve OH- adsorption. First ...

EPFL2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

An in-situ 3D micro-XRD investigation of water uptake by alkali-silica-reaction (ASR) product

Solène Anne-Lise Albinski, Mahdieh Shakoorioskooie

The ASR products in concrete have various chemical compositions. It is yet unclear whether and how these products develop micro-expansion upon moisture ingress. This paper presents a 3D in-situ observation of the crystallography and volume change of an ASR ...

Pergamon-Elsevier Science Ltd2021

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Anne-Clémence Corminboeuf, Iwona Swiderska, Kun-Han Lin, Raimon Fabregat I De Aguilar-Amat, Jacob Terence Blaskovits, Hélène Wu

The reorganization energy (lambda), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how lambda is influenced by con ...

AMER CHEMICAL SOC2021

Explosive fragmentation of Prince Rupert's drops leads to well-defined fragment sizes

Jean-François Molinari

Anyone who has ever broken a dish or a glass knows that the resulting fragments range from roughly the size of the object all the way down to indiscernibly small pieces: typical fragment size distributions of broken brittle materials follow a power law, an ...

Nature Research2021

Structure determination of an amorphous drug through large-scale NMR predictions

David Lyndon Emsley, Pierrick Berruyer, Albert Hofstetter, Manuel Cordova, Federico Maria Paruzzo, Bruno Simões de Almeida, Martins Balodis

Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

Nature Research2021

A general and efficient framework for atomistic machine learning

Félix Benedito Clément Musil

Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...

EPFL2021

Structural and analytical identifications of biomolecules by cold ion spectroscopy of non-covalent complexes

Erik Saparbayev

Non-covalent interactions are ubiquitous in nature. The diversity and functionality of these interactions are employed by nature as a universal tool for building the molecular mechanism of life. Although weak, these interactions play a key role in both for ...

EPFL2021

Studies of cold chemistry in crossed and merged neutral beams

Silvia Tanteri

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

EPFL2021

Geometric landscapes for material discovery within energy–structure–function maps

Berend Smit, Seyedmohamad Moosavi, Henglu Xu

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

2020