Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO<sub>2</sub>/CH<sub>4</sub> separation
Çiğdem Altıntaş, Seda Keskın
Abstract
The role of partial charge assignment methods used in high-throughput computational screening of metal organic frameworks (MOFs) for CO<sub>2</sub>/CH<sub>4</sub> separation is examined.
Topics & Concepts
ThroughputMembraneSeparation (statistics)Charge (physics)AdsorptionMetal-organic frameworkHigh-throughput screeningGas separationMaterials scienceChemistryAnalytical Chemistry (journal)Computer scienceChromatographyPhysical chemistryPhysicsTelecommunicationsQuantum mechanicsMachine learningWirelessBiochemistryMetal-Organic Frameworks: Synthesis and ApplicationsPhase Equilibria and ThermodynamicsMachine Learning in Materials Science