ArticleChemical science2022
Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal-organic frameworks.
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Negative gas adsorption transitions and pressure amplification phenomena in porous frameworks.Chemical Society reviews · 2025Review
- Multiscale modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future.Discover nano · 2024Review
- Generalised analytical method unravels framework-dependent kinetics of adsorption-induced structural transition in flexible metal-organic frameworks.Nature communications · 2023Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Metal-organic frameworks are a class of porous solids that exhibit intriguing flexibility under stimuli, leading often to reversible giant structural changes upon guest adsorption. DUT-49(Cu) and MIL-53(Cr) are fascinating flexible MOFs owing to their guest-induced breathing and negative gas adsorption behaviors respectively. Molecular simulation is one of the most relevant tools to examine these phenomena at the atomistic scale and gain a unique understanding of the physics behind them. Although molecular dynamics and Monte Carlo simulations are widely used in the field of porous materials, these methods hardly consider the structural deformation of a soft material upon guest adsorption. In this work, a cutting-edge osmotic molecular dynamics approach is developed to consider simultaneously the fluid adsorption process and material flexibility. We demonstrate that this newly developed computational strategy offers a unique opportunity to gain unprecedented molecular insights into the flexibility of this class of materials.
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Registered trials
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