Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

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Experimental Method to Distinguish between a Solution and a Suspension

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

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, Thomas Guillaume Martinez, Armando Matthieu Walter, Ning Liu

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

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

Xile Hu, Marten Leendert Ploeger

SWISS CHEMICAL SOC2020

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

Marten Leendert Ploeger

EPFL2020