Publications associées à Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

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

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

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Tomasz Poreba

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Royal Soc Chemistry2023

Oxidative rearrangement of 1,1-disubstituted alkenes to ketones

Qian Wang, Jieping Zhu, Qiang Feng

The Wacker process, which is widely used to convert monosubstituted alkenes into the corresponding methyl ketones, is thought to proceed through a PdII/Pd0 catalytic cycle involving a b-hydride elimination step. This mechanistic scenario is inapplicable to ...

American Association for the Advancement of Science2023

Modeling the mechanics and rheology of porous and granular media: an elastoplastic continuum approach

Lars Kristoffer Uhlen Blatny

The complex mechanics of porous and granular media play a significant role in various industrial processes and natural phenomena. As an example, understanding the mechanics of how failure occurs, localizes and propagates in porous brittle solids under vari ...

EPFL2023

Influence of pore-scale heterogeneity on the precipitation patterns in Microbially Induced Calcite Precipitation (MICP)

Ariadni Elmaloglou

The principle of tailoring material properties to improve the mechanical behaviour of soils through compaction or cement grouting dates to the 60s. The increasing trends of urbanization worldwide require new solutions for the development of resilient and s ...

EPFL2023

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Cycloalkane Oxidation Catalyzed by Copper-based Catalysts with H2O2 under Mild Conditions

Nukorn Plainpan, Jantira Chimlert

Copper-catalyzed cycloalkane oxidation using H2O2 as an oxidant was investigated under mild conditions. The copper catalysts studied in this work ranged from commercially-available copper(II) salts to copper(II) complexes containing polypyridyl ligands. Va ...

WILEY-V C H VERLAG GMBH2023

Streamlined Alkylation via Nickel-Hydride-Catalyzed Hydrocarbonation of Alkenes

Xile Hu, Zhikun Zhang, Srikrishna Bera, Chao Fan

Compounds rich in sp(3)-hybridized carbons are desirable in drug discovery. Nickel-catalyzed hydrocarbonation of alkenes is a potentially efficient method to synthesize these compounds. By using abundant, readily available, and stable alkenes as pro-nucleo ...

2022

Development of metal-organic frameworks based on N-heterocyclic ligands

Ilia Kochetygov

Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

EPFL2022

Understanding the mechanisms of adhesive wear for heterogeneous materials through atomistic simulations

Jean-François Molinari, Sacha Zenon Wattel, Antonio Joaquin Garcia Suarez

When two rough surfaces slide against each other, two main behaviors can be observed at the asperity level: A ductile behavior where the asperities tend to smooth out or a brittle behavior where the asperities detach and form debris. Recently, a critical l ...

2022

Experimental Method to Distinguish between a Solution and a Suspension

Francesco Stellacci, Quy Ong Khac, Paulo Henrique Jacob Silva, Ting Mao, Xufeng Xu

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

WILEY2022

Control-oriented modeling and analysis of tubular dielectric elastomer actuators dedicated to cardiac assist devices

Yves Perriard, Yoan René Cyrille Civet, Ning Liu, Thomas Guillaume Martinez, Armando Matthieu Walter

This paper deals with the control-oriented modeling of a multilayered dielectric elastomer actuator based tube. The actuator is clamped at both sides and performs a radial displacement. The hyperelastic deformation and the viscoelastic performance, togethe ...

2022

New Strategies for the Functionalization of Alkenes Exploiting Tethering Chemistry and Ring Strain

Bastian Antoine Rodolphe Claude Muriel

Amino alcohols, cyclopropanes and nitriles are privileged structural motifs found in the scaffold of natural products and bioactive compounds. In addition, they are versatile building blocks in organic chemistry. The development of new and increasingly eff ...

EPFL2021

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

The Impact of Changes in Resolution on the Persistent Homology of Images

Adélie Eliane Garin

Digital images enable quantitative analysis of material properties at micro and macro length scales, but choosing an appropriate resolution when acquiring the image is challenging. A high resolution means longer image acquisition and larger data requiremen ...

IEEE2021

Numerical characterization and engineering of transport in morphologically complex heterogeneous media

Xiaoyu Dai

A multi-scale numerical methodology for the assessment of radiation and optical characteristics of complex structured soot-contaminated snow layers was investigated first. The methodology accounted for the exact morphology at the various scales and utilize ...

EPFL2021

On the effects of fluid pressure variations on rock-mass and fault mechanical behaviour

Corentin Jean-Marie Rémi Noël

In the past 20 years, the growing interest in deep geo-reservoirs for purposes such as carbon storage, waste water disposal, or geothermal energy exploitation have led to large-volume fluid injections into the upper continental crust. These fluid injection ...

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

Mechanistic Investigations of Nickamine-catalyzed Hydrosilylation of Alkenes: Nickel Nanoparticles Are the Active Species

Xile Hu, Marten Leendert Ploeger

Hydrosilylation is an important chemical process for the synthesis of organosilanes and for the production of silicone polymers. The wide variety of catalysts developed for this reaction generally follow a Chalk-Harrod, or a sigma-bond metathesis mechanism ...

SWISS CHEMICAL SOC2020

Mechanistic Studies of Two Ni-Catalyzed Reactions: Reductive Amidation of Esters with Nitroarenes and Hydrosilylation of Alkenes

Marten Leendert Ploeger

Mechanistic investigations into homogeneously catalyzed reactions are essential for the fur-ther development of synthetic methodologies. Insights in the overall reaction pathway and vital steps such as the rate-determining and selectivity-determining steps ...

EPFL2020