Aran Lamaire
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View article: Design of a Tunable, High‐performance Mixed Matrix Membrane Platform for Gas Separations
Design of a Tunable, High‐performance Mixed Matrix Membrane Platform for Gas Separations Open
Membrane technology offers substantial economic and environmental benefits for energy‐intensive chemical separations. Chabazite‐type zeolite, possessing a 3‐D channel system with molecular‐sieving windows, can be an ideal membrane material…
View article: Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites
Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites Open
View article: Unraveling the Mechanisms of Zirconium Metal–Organic Frameworks‐Based Mixed‐Matrix Membranes Preventing Polysulfide Shuttling
Unraveling the Mechanisms of Zirconium Metal–Organic Frameworks‐Based Mixed‐Matrix Membranes Preventing Polysulfide Shuttling Open
Lithium–sulfur batteries are considered as promising candidates for next‐generation energy storage devices for grid applications due to their high theoretical energy density. However, the inevitable shuttle effect of lithium polysulfides a…
View article: Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites
Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites Open
The intricate hydrogen bond network of water gives rise to various structures with anomalous properties at different thermodynamic conditions. Nanoconfinement can further modify the water structure and properties, and induce specific water…
View article: Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling
Unraveling the mechanisms of Zirconium MOFs based Mixed Matrix Membranes Preventing Polysulfide Shuttling Open
Lithium-sulfur batteries are considered as promising candidates for next-generation energy storage devices for grid applications due to their high theoretical energy density. However, the inevitable shuttle effect of lithium polysulfides a…
View article: Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework
Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework Open
Quantum tunneling rotors in a zeolitic imidazolate framework ZIF-8 can provide insights into local gas adsorption sites and local dynamics of porous structure, which are inaccessible to standard physisorption or x-ray diffraction sensitive…
View article: Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics Open
View article: Quantum Free Energy Profiles for Molecular Proton Transfers
Quantum Free Energy Profiles for Molecular Proton Transfers Open
Although many molecular dynamics simulations treat the atomic nuclei as classical particles, an adequate description of nuclear quantum effects (NQEs) is indispensable when studying proton transfer reactions. Herein, quantum free energy pr…
View article: Truly combining the advantages of polymeric and zeolite membranes for gas separations
Truly combining the advantages of polymeric and zeolite membranes for gas separations Open
Mixed-matrix membranes (MMMs) have been investigated to render energy-intensive separations more efficiently by combining the selectivity and permeability performance, robustness, and nonaging properties of the filler with the easy process…
View article: Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics"
Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics" Open
Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics" by M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen and V. …
View article: Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics"
Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics" Open
Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics" by M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen and V. …
View article: On the impact of nuclear quantum effects on zeolite proton hopping kinetics through machine learning potentials and path integral molecular dynamics simulations
On the impact of nuclear quantum effects on zeolite proton hopping kinetics through machine learning potentials and path integral molecular dynamics simulations Open
Proton hopping is a key reactive process within zeolite catalysis, however the accurate determination of its kinetics poses major challenges both for theoreticians and experimentalists. Nuclear quantum effects (NQEs) are known to influence…
View article: Supporting molecular data for High rate nanofluidic energy absorption in porous zeolitic frameworks
Supporting molecular data for High rate nanofluidic energy absorption in porous zeolitic frameworks Open
Supplementary data containing relevant structural information for the manuscript 'High rate nanofluidic energy absorption in porous zeolitic frameworks'. This repository contains the optimized ZIF-8 structure relevant structures of the for…
View article: Supporting molecular data for High rate nanofluidic energy absorption in porous zeolitic frameworks
Supporting molecular data for High rate nanofluidic energy absorption in porous zeolitic frameworks Open
Supplementary data containing relevant structural information for the manuscript 'High rate nanofluidic energy absorption in porous zeolitic frameworks'. This repository contains the optimized ZIF-8 structure relevant structures of the for…
View article: Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal–organic framework MIL-53(Al) for water-adsorption applications using molecular simulations Open
Insight into the heat transport and water-adsorption properties of the flexible MIL-53(Al) is obtained using advanced molecular dynamics simulations.
View article: Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective
Thermal Engineering of Metal–Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective Open
Thermal engineering of metal-organic frameworks for adsorption-based applications is very topical in view of their industrial potential, in particular, since heat management and thermal stability have been identified as important obstacles…
View article: Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations
Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations Open
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a consi…
View article: On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 Open
In this article, we investigate the influence of anharmonicities and nuclear quantum effects (NQEs) in modelling the structural properties and thermal expansion of the empty MOF-5 metal-organic framework. To introduce NQEs in classical mol…