Effects of MOF linker rotation and functionalization on methane uptake and diffusion
Shuwen Yue, Changhwan Oh, Aditya Nandy, Gianmarco Terrones, Heather J. Kulik
Abstract
Neglecting linker rotation in molecular simulations of methane in UiO-66 can have a significant impact on methane diffusion and moderate impact on methane uptake.
Topics & Concepts
MethaneLinkerDiffusionSurface modificationRotation (mathematics)ChemistryChemical engineeringChemical physicsMaterials sciencePhysical chemistryOrganic chemistryThermodynamicsComputer sciencePhysicsEngineeringOperating systemArtificial intelligenceMetal-Organic Frameworks: Synthesis and ApplicationsInorganic Fluorides and Related CompoundsMethane Hydrates and Related Phenomena