Systematic collection of replicate experimental data via literature meta-analysis is a powerful approach for assessing the reproducibility of physical properties data. In this paper we use meta-analysis to examine the adsorption equilibrium of …
Framework flexibility is one of the most important characteristics of metal–organic frameworks (MOFs), making them highly suitable for adsorption applications. There have been a limited number of computational efforts to study flexible MOFs in the …
Anthropogenic carbon dioxide (CO2) emissions are a major contributor to rising global temperatures. Adsorbing CO2 inside porous materials is one way to reduce atmospheric CO2 levels. Metal organic frameworks (MOFs) are promising porous materials for …
Molecular modeling of mixture adsorption in nanoporous materials can provide insight into the molecular-level details that underlie adsorptive separations. Modeling of adsorption often employs a rigid framework approximation for computational …
Finding examples where experimental measurements have been repeated is a powerful strategy for assessing reproducibility of scientific data. Here, we collect quantitative data to assess how often synthesis of a newly reported material is repeated in …
Metal-organic frameworks (MOFs) have shown potential for selective capture of chemical warfare agents (CWAs). To determine characteristic adsorption times, the kinetics of CWAs uptake in MOFs must be known. Here, we calculate diffusion coefficients …
Molecular simulation of adsorption in nanoporous materials has become a valuable complement to experimental studies of these materials. In almost all cases, these simulations treat that adsorbing material as rigid. We use molecular simulations to …
Nanoporous materials such as metal–organic frameworks (MOFs) have attractive properties for selective capture of chemical warfare agents (CWAs). For obvious reasons, most research on adsorption of CWAs is performed with simulant molecules rather than …
Cost-effective separation of xylene isomers is challenging owing to the similarity in their molecular structures, kinetic diameters and boiling points. Recently, the MIL-53 class of metal-organic frameworks (MOFs) has generated interest as potential …