A5068227324- Metal-Organic Frameworks: Synthesis and Applications
- Machine Learning in Materials Science
- Advanced NMR Techniques and Applications
- Phase Equilibria and Thermodynamics
- Enhanced Oil Recovery Techniques
- Mesoporous Materials and Catalysis
- Zeolite Catalysis and Synthesis
- Covalent Organic Framework Applications
- Advanced Chemical Physics Studies
- Hydrocarbon exploration and reservoir analysis
- X-ray Diffraction in Crystallography
- Gas Sensing Nanomaterials and Sensors
- Carbon Dioxide Capture Technologies
- Quantum Dots Synthesis And Properties
- Nanopore and Nanochannel Transport Studies
- Spectroscopy and Quantum Chemical Studies
- Gas Dynamics and Kinetic Theory
- Perovskite Materials and Applications
- Solar-Powered Water Purification Methods
- Thermal properties of materials
Ghent University
2019-2025
Ghent University Hospital
2022
University of Groningen
2021
TU Dresden
2021
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 structure dynamics protons, but their rigorous inclusion through path integral molecular (PIMD) formalism was so far beyond reach catalyzed processes due excessive computational cost evaluating all forces energies at Density Functional Theory (DFT) level....
Abstract In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20 production, a stable MOF high capacity for post-combustion CO 2 capture which exhibits remarkable stability towards water. CALF-20’s success story the commercialisation space provides new thinking about appropriate structural and adsorptive metrics important capture. Here, we combine atomistic-level simulations experiments to study properties shed light on its flexible crystal structure. We compare...
Nanoporous materials such as metal-organic frameworks (MOFs) have been extensively studied for their potential adsorption and separation applications. In this respect, grand canonical Monte Carlo (GCMC) simulations become a well-established tool computational screenings of the properties large sets MOFs. However, reliance on empirical force field potentials has limited accuracy with which can be applied to MOFs challenging chemical environments open-metal sites. On other hand,...
Abstract Herein, a hybrid Monte Carlo (MC)/molecular dynamics (MD) simulation protocol that properly accounts for the extraordinary structural flexibility of metal–organic frameworks (MOFs) is developed and validated. This vital to accurately predict gas adsorption isotherms guest‐induced these materials. First, performance three recent models in MOFs critically investigated. While methods succeed providing qualitative insight process MOFs, their accuracy remains limited as intrinsic...
Metal–organic frameworks such as MOF-303 and MOF-LA2–1 have demonstrated exceptional performance for water harvesting applications. To enable a reticular design of materials, an accurate prediction the adsorption properties with chemical accuracy fully accounting flexibility is crucial. The computational in MOFs has become standard practice, but current methods lack predictive power needed to new materials. Limitations stem from way interatomic potential described inadequate consideration...
New nanoporous materials have the ability to revolutionize adsorption and separation processes. In particular, with adaptive cavities high selectivity may display previously undiscovered phenomena, such as negative gas (NGA), in which is released from framework upon an increase pressure. Although thermodynamic driving force behind this many other counterintuitive phenomena been thoroughly investigated recent years, several experimental observations remain difficult explain. This necessitates...
While metal halide perovskites (MHPs) have shown great potential for various optoelectronic applications, their widespread adoption in commercial photovoltaic cells or photosensors is currently restricted, given that MHPs such as CsPbI3 and FAPbI3 spontaneously transition to an optically inactive nonperovskite phase at ambient conditions. Herein, we put forward accurate first-principles procedure obtain fundamental insight into this stability conundrum. To end, computationally predict the...
The intricate hydrogen-bonded network of water gives rise to various structures with anomalous properties at different thermodynamic conditions. Nanoconfinement can further modify the structure and properties, induce specific motifs, which are instrumental for technological applications such as atmospheric harvesting. However, so far, a causal relationship between nanoconfinement presence hydrophilic adsorption sites is lacking, hampering design nanostructured materials templating....
Nanoporous materials in the form of metal-organic frameworks such as zeolitic imidazolate framework-8 (ZIF-8) are promising membrane for separation hydrocarbon mixtures. To compute adsorption isotherms adsorbents, grand canonical Monte Carlo simulations have proven to be very useful. The quality these depends on accuracy adsorbate-adsorbent interactions, which mostly described using force fields owing their low computational cost. However, field predictions uptake often show discrepancies...
<div>New nanoporous materials are able to revolutionize adsorption and separation processes. In particular, with adaptive cavities have high selectivity may display previously undiscovered phenomena, such as negative gas (NGA), in which is released from the framework upon an increase pressure. Although thermodynamic driving force behind this many other counterintuitive phenomena been thoroughly investigated recent years, several experimental observations remain difficult explain. This...
Force field have for decades proven to be an indispensable tool molecular simulations which are out of reach ab-initio methods. Recent efforts improve the accuracy these focused on inclusion many-body interactions in force fields. In this regard, we propose a transferable inducible dipole model requires only monomer electron density as input, without need atom type specific parameters. Slater dipoles introduced, widths derived from density. An additional exchange-repulsion interaction is...
Abstract 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 structure dynamics protons, but their inclusion in rigorous way through path integral molecular (PIMD) formalism was so far beyond reach catalyzed processes due excessive computational cost evaluating all forces energies at Density Functional...
New nanoporous materials are able to revolutionize adsorption and separation processes. In particular, with adaptive cavities have high selectivity may display previously undiscovered phenomena, such as negative gas (NGA), in which is released from the framework upon an increase pressure. Although thermodynamic driving force behind this many other counterintuitive phenomena been thoroughly investigated recent years, several experimental observations remain difficult explain. This...