Publication

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Publications associées (50)

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Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Wendy Lee Queen, Mathieu Soutrenon, Jordi Espin Marti, Mehrdad Asgari, Vikram Vinayak Karve, Alexandre Mabillard

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

Iop Publishing Ltd2024

A Two Step Postsynthetic Modification Strategy: Appending Short Chain Polyamines to Zn-NH2-BDC MOF for Enhanced CO2 Adsorption

Wendy Lee Queen, Jordi Espin Marti, Mehrdad Asgari, Olga Trukhina, Ilia Kochetygov, Anita Justin

Functionalizing metal–organic frameworks (MOFs) with amines is a commonly used strategy to enhance their performance in CO2 capture applications. As such, in this work, a two-step strategy to covalently functionalize NH2-containing MOFs with short chain po ...

2021

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

Advancing computational and data-driven methods for the design and discovery of nanoporous materials

Seyedmohamad Moosavi

Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...

EPFL2020

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Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

2020

An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri

Michele Ceriotti, Wendy Lee Queen, Shuliang Yang, Mehrdad Asgari, Olga Trukhina, Safak Bulut, Ilia Kochetygov, Rocio Semino Barbaresi

Herein we present a detailed study of the hydrogen adsorption properties of Cu‐BTTri, a robust crystalline metal–organic framework containing open metal‐coordination sites. Diffraction techniques, carried out on the activated framework, reveal a structure ...

2019

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Molecular simulations with periodic boundary conditions require the definition of a certain cutoff radius, r(c) beyond which pairwise dispersion interactions are neglected. For the simulation of homogeneous phases the use of tail corrections is well-establ ...

2019

A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deli ...

AMER CHEMICAL SOC2019

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Δ9-Tetrahydrocannabinol (THC) is the principal psychoactive component of cannabis, and there is an urgent need to build low-cost and portable devices that can detect its presence from breath. Similarly to alcohol detectors, these tools can be used by law e ...

2019

We studied and compared the hydrodeoxygenation (HDO) and depolymerization of aldehyde-stabilized lignin and 4-propylguaiacol (PG), a model lignin monomer. We demonstrated by liquid phase adsorption that PG HDO catalyzed by Ru/C can be achieved in isooctane ...

2019