Single-File Diffusion of Neo-Pentane Confined in the MIL-47(V) Metal-Organic Framework

Here, we use first-principles molecular dynamics (MD) to investigate two hydrated phases of the flexible MOF MIL-53(Cr), which adopts a narrow- or a large-pore form, depending on

Email: carlos-triguero@chimie-paristech.fr; fx.coudert@chimie-paristech.fr; aneimark@rutgers.edu Abstract: We present a multiscale physical mechanism and a stochastic model of

For materials exhibiting clear structural transitions between different metastable framework structures (as opposed to the phenomenon of progressive, continuous

Even though this is just an equilibrium thermodynamic view of the breathing process, which means for instance that it lacks the hysteresis effects that take place in the

We derived a generic temperature-loading phase diagram, and we predict that the breathing effect in MIL-53 is a very general phenomenon, that should be observed in a

Lastly, in the domain III (P > 0.65 hPa) the curve shows a vertical step then a continuous increase in the amount adsorbed up to 0.9 mol.mol -1 on approaching the saturation

A combination of in situ X-ray diffraction, in situ Fourier transform infrared spectroscopy, differential scanning calorimetry and heat capacity measurements allowed to

Furthermore, we measured water adsorption isotherms at various temperatures and used these experimental results to build a thermodynamic phase diagram of Ga- MIL-53 as a function