Development of computational methodologies for metal-organic frameworks and their application in gas separations

摘要

The article highlights both the successes and the limitations of various computational methodologies for metal-organic frameworks (MOF). As an illustration, we provide a state-of-the-art review on modeling studies of gas separations in MOFs using these new methods and concepts. Development of computational methods often requires evaluation of intermolecular interactions in which electrostatic forces may be the dominant long-range contributions. In most cases, to represent the electrostatic potentials of MOFs, assignment of partial charges for their framework atoms is a good compromise between computational effectiveness and accuracy. In addition, atomic partial charges can be regarded as a convenient representation of the asymmetric distribution of electrons in chemical bonds. Due to very good descriptions of intermolecular interactions using Coulomb potential, electrostatic potential (ESP) derived charges are perhaps the most widely adopted charge type in molecular modeling.