Building Unit Extractor for Metal-Organic Frameworks.

Metal-organic frameworks (MOFs) have relevance in extensive applications such as gas adsorption, separation, and energy storage. The tunability demonstrated by MOFs has encouraged research on MOF database generation via distinct methodologies. One of the crucial stages of these procedures is pre-processing, which often includes extraction of the building units (BUs).

Understanding adsorption of CO2, N2, CH4 and their mixtures in functionalized carbon nanopipe arrays.

The selective adsorption behaviours of carbon dioxide, methane and nitrogen on bundles of functionalized CMK-5 are investigated at 303 K using grand-canonical Monte Carlo simulations. Functional groups (-OH, -COOH) cause a significant enhancement in CO2 uptake (up to 19.5% at a pressure of 38.