L66 Thesis_Sharma0319 (1)_Redacted.pdf (13.29 MB)
Computational Analysis of Nanoporous Materials for Gas Adsorption and Separation Applications
Version 2 2019-04-03, 21:23
Version 1 2019-04-03, 05:16
thesis
posted on 2019-04-03, 21:23 authored by Abhishek SharmaNanoporous materials offer energy efficient separation and storage of greenhouse gases including CO2 and CH4. Millions of nanoporous frameworks are possible and experimentally finding suitable material is difficult. Computational analysis offers way to screen a large number of materials. In this thesis, we investigated properties of covalent organic frameworks (COFs) and multilayer frameworks (MFs) using multi-scale simulations. In COFs, we observed significant improvement in CO2 and CH4 adsorption and separation properties with optimum interlayer slipping. Study of MFs reveals strategies to improve CH4 delivery capacity (DC) and proposes frameworks with DC close to the US Department of Energy target.
History
Principal supervisor
Nikhil MedhekarAdditional supervisor 1
Ateeque MalaniYear of Award
2019Department, School or Centre
Materials Science and EngineeringCourse
Doctor of PhilosophyDegree Type
DOCTORATEFaculty
Faculty of EngineeringUsage metrics
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Keywords
Carbon captureadsorptionnanoporous materialsseparationmultiscale simulationdensity functional theoryMonte Carlo simulationsfixed bed adsorption columnheat of adsorptionbreakthrough timeDOE targettransportationdelivery capacitynatural gassurface densityComputational ChemistryPhysical Chemistry of MaterialsTheory and Design of MaterialsQuantum ChemistrySimulation and ModellingThermodynamics
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