A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities
Yuhan Yang, David S. Sholl
Abstract
Molecular dynamics simulations have been used to systematically assess the impact of framework flexibility on molecular diffusion in MOFs.
Topics & Concepts
Flexibility (engineering)Molecular dynamicsDiffusionMaterials scienceChemical physicsChemistryComputational chemistryThermodynamicsPhysicsEconomicsManagementMetal-Organic Frameworks: Synthesis and ApplicationsCrystallography and molecular interactionsX-ray Diffraction in Crystallography