Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs
Hilal Daglar, Seda Keskın
Abstract
gases in MOFs and will significantly accelerate the assessment of separation performances of MOF membranes and MOF/polymer MMMs. These models will also be useful to direct the extensive experimental efforts and computationally demanding molecular simulations to the fabrication and analysis of membrane materials offering high performance for a target gas separation.
Topics & Concepts
MembraneGas separationPolymerMaterials scienceMolecular dynamicsMetal-organic frameworkGaseous diffusionMonte Carlo methodAdsorptionDiffusionChemical engineeringNanotechnologyChemistryThermodynamicsOrganic chemistryComputational chemistryPhysicsFuel cellsComposite materialBiochemistryStatisticsMathematicsEngineeringMembrane Separation and Gas TransportMetal-Organic Frameworks: Synthesis and ApplicationsGraphene research and applications