Výsledky vyhledávání - "Ruben Demuynck"

Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors

Autor: German Sastre, Veronique Van Speybroeck, Ruben Demuynck, Michel Waroquier, Pieter Cnudde, Steven Vandenbrande

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Journal of the American Chemical Society

The methanol-to-olefins process over H-SAPO-34 is characterized by its high shape selectivity toward light olefins. The catalyst is a supramolecular system consisting of nanometer-sized inorganic cages, decorated by Brønsted acid sites, in which org

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdcaed020a6e014730d9978bb77cc0ab
http://hdl.handle.net/10261/234029

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Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

Autor: Louis Vanduyfhuys, Ruben Demuynck, Sven Rogge, Michel Waroquier, Jelle Wieme, Veronique Van Speybroeck

Publikováno v: Journal of Chemical Theory and Computation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION

In order to reliably predict and understand the breathing behavior of highly flexible metal–organic frameworks from thermodynamic considerations, an accurate estimation of the free energy difference between their different metastable states is a pr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::823370540a9640963d6193ec192f15ae
http://europepmc.org/articles/PMC5729547

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Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Autor: Louis Vanduyfhuys, Michel Waroquier, Ruben Demuynck, Karen Dedecker, Veronique Van Speybroeck, Sven Rogge, Jelle Wieme

Publikováno v: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Journal of Chemical Theory and Computation

Various kinds of flexibility have been observed in metal-organic frameworks, which may originate from the topology of the material or the presence of flexible ligands. The construction of free energy profiles describing the full dynamical behavior al

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::400738ee5f43e1ce8e5d81de8cd5af75
https://biblio.ugent.be/publication/8606879

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How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5

Autor: Louis Vanduyfhuys, Ruben Demuynck, Kristof De Wispelaere, Michel Waroquier, Pieter Cnudde, Jeroen Van der Mynsbrugge, Veronique Van Speybroeck

Publikováno v: ACS Catalysis
ACS CATALYSIS

Catalytic alkene cracking on H-ZSM-5 involves a complex reaction network with many possible reaction routes and often elusive intermediates. Herein, advanced molecular dynamics simulations at 773 K, a typical cracking temperature, are performed to cl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f6d599f62bbe21f885bc547423eef73

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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

Autor: Ruben Demuynck, An Ghysels, Sven Rogge, Senne Caroes, Michel Waroquier, Veronique Van Speybroeck

Publikováno v: JOURNAL OF CHEMICAL THEORY AND COMPUTATION

In this work, the influence of cell shape sampling on the predicted stability of the different metastable phases in flexible metal-organic frameworks at finite temperatures is investigated. The influence on the free energy by neglecting cell shape sa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53f838577d9f92e90d15a33a838c3f2e
https://biblio.ugent.be/publication/8562399/file/8562403

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Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

Autor: Veronique Van Speybroeck, Ruben Demuynck, An Ghysels, Louis Vanduyfhuys, Sven Rogge

Publikováno v: MOLECULAR SIMULATION

A new semi-analytical mean-field model is proposed to rationalise breathing of MIL-53 type materials. The model is applied on two case studies, the guest-induced breathing of MIL-53(Cr) with CO2 and CH4, and the phase transformations for MIL-53(Al) u

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::663497e78a2033aae791383a3db7b9e1
https://doi.org/10.1080/08927022.2015.1048512

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