Laboratoire de simulation moléculaire

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Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

Pattaraphon Rodlamul

JUK-8 ([Zn(oba)(pip)]n, oba2- = 4,4 '-oxybis(benzenedicarboxylate), pip = 4-pyridyl-functionalized benzene-1,3-dicarbohydrazide) is a hydrolytically stable flexible metal-organic framework. Owing to its unusual adsorptive properties, JUK-8 can be considere ...

MDPI2024

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Florian Frédéric Vincent Breider, Thibault Béranger Masset, Lu Zhou

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

2024

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Amer Chemical Soc2024

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Federico De Biasi, Paolo Costa

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Wiley-VCH Verlag2024

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Wendy Lee Queen, Jocelyn Richard Roth, Rawan Al Natour

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

Wiley-V C H Verlag Gmbh2024

Surface segregation in high-entropy alloys from alchemical machine learning

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

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

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Crystal, defect, and morphology engineering of porous two-dimensional materials for ionic separation

Heng-Yu Chi

Ordered two-dimensional (2D) materials hosting Å-scale pores are highly promising for enabling challenging separation, thanks to well-defined pore geometry resulting in tight confinement of ions when hosted inside the pore. In addition, the 2D nature of th ...

EPFL2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

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Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

Pattaraphon Rodlamul

MDPI2024

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Florian Frédéric Vincent Breider, Thibault Béranger Masset, Lu Zhou

2024