Publications by authors named "Roald Boule"
Article Synopsis
- The study focuses on the dynamics of methanol molecules confined within a flexible metal-organic framework (MOF) known as NH-MIL-53(Al), which undergoes structural changes due to thermal and adsorption processes.
- Using molecular dynamics simulations, the research reveals how the flexibility of the MOF affects the molecular behavior of methanol, impacting its translational and rotational dynamics.
- Findings include the observation of anomalous diffusion characteristics in methanol, attributed to the specific interactions with the MOF and the material's ability to change its structure, leading to insights into diffusion mechanisms in porous materials.
Reversible structural transition between the Large (LP) and Narrow Pore (NP) forms (breathing phenomena) of the MIL-53(X, X = Al, Cr, Fe, Ga) Metal Organic Framework (MOF) is probably one of the most amazing physical properties of this class of soft-porous materials. Whereas great attention has been paid to the elucidation of the physical mechanism ruling this reversible transition, the effect of the functionalization on the flexibility has been less explored. Among functionalized MIL-53(Al) materials, the case of NH2-MIL-53(Al) is undoubtedly a very intriguing structural transition rarely observed, and the steadier phase corresponds to the narrow pore form.
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