How Important Is the Internal Hydrophobicity of Metal-Organic Frameworks for the Separation of Water/Alcohol Mixtures?

Short-chain alcohols obtained by fermentation will play a key role in the industrial transformation toward green chemistry because of their use as fuel additives and fuels or for their conversion into olefins. The fermentation broth is often a highly diluted aqueous solution that requires separation, for instance, by liquid phase adsorption in nanoporous materials. However, entropy effects that prefer the adsorption of water might significantly reduce the separation efficiency─even in nanoporous materials with internal hydrophobicity.

Separation of Branched Alkanes Feeds by a Synergistic Action of Zeolite and Metal-Organic Framework.

Zeolites and metal-organic frameworks (MOFs) are considered as "competitors" for new separation processes. The production of high-quality gasoline is currently achieved through the total isomerization process that separates pentane and hexane isomers while not reaching the ultimate goal of a research octane number (RON) higher than 92. This work demonstrates how a synergistic action of the zeolite 5A and the MIL-160(Al) MOF leads to a novel adsorptive process for octane upgrading of gasoline through an efficient separation of isomers.

MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal-Organic Frameworks.

Molecular dynamics simulations are useful to study diffusion of guest molecules in metal-organic frameworks. The interpretation of the generated three-dimensional trajectories is often difficult, because most visualization tools only allow two-dimensional projections. To facilitate interpretation, we present MOF-VR: a virtual reality program for performing interactive molecular dynamics simulations in metal-organic frameworks and visualizing atomic or molecular trajectories.

Do Internal and External Surfaces of Metal-Organic Frameworks Have the Same Hydrophobicity? Insights from Molecular Simulations.

Reliable information on the hydrophobicity of porous materials is important in the design of many catalytic and separation processes. In general, hydrophobicity is assessed by measuring the contact angle of water (external surface) or the adsorption isotherm of water (internal surface). However, it is not clear how these different assessments are related.