Quantitative Prediction of Adsorption and Diffusion in Pure Silica and Cationic Zeolites
15 Sep 2021 | Contributor(s):: Findley, John
Advisors: David S Sholl, Christopher W Jones, Ryan P Lively, Sankar Nair, Seung Soon JangZeolites are a class of nanoporous aluminosilicate materials. They are often used industrially for separations and catalysis because of their low cost and high thermal stability. The variety of exchangeable...
Hydrogen Sulfide Capture Using Amine Modified Mesoporous Oxides
10 Jun 2021 | Contributor(s):: Okonkwo, Claudia N.
Advisors: Christopher W. Jones, Carson Meredith, Krista S. Walton, Ryan P. Lively, Meisha L. ShofnerHydrogen Sulfide (H2S) is a pollutant that is odorous, poisonous and corrosive. It is a common contaminant in effluents associated with many industrial processes, including natural gas and biogas...
Engineering High-Efficiency Adsorption Contactors via 3D Printing of Microporous Polymers
03 Jun 2021 | Contributor(s):: Zhang, Fengyi
Advisors: Ryan P. Lively, Victor Breedveld, Christopher W. Jones, Krista S. Walton, Martin Maldovan, Hang Jerry Qi, Mark D. LosegoAdsorption is a promising energy-efficient separation process, which selectively removes one or several components from a mixture by transporting a fluid through a...
Computational Modeling of Adsorption of Complex Molecules in Metal-Organic Frameworks
11 Jan 2021 | Contributor(s):: Agrawal, Mayank
Advisors: David Sholl, Sankar Nair, Krista Walton, Martin Maldovan, Seung Soon JangMetal-organic frameworks (MOFs) are nanoporous materials that have organic parts connected to metal nodes constructing a crystalline structures. MOFs are intrinsically flexible in nature, however, general practices...
Beneficial Use of Biomass and Coal Combustion Residuals
11 Jan 2021 | Contributor(s):: Wirth, Xenia
Advisors: Susan E. Burns, David Frost, Martial Taillefert, Robert Bachus, Sheng DaiThe work performed in this dissertation focused on the beneficial use of coal and biomass combustion residuals. They were extensively characterized using mineralogical and thermal techniques. Additionally, a...
Formation Mechanism, Defect Engineering and Applications of Porous Organic Cages
14 Jan 2020 | Contributor(s):: Zhu, Guanghui
Advisors: Ryan P Lively, Christopher W Jones, David S Sholl, M G Finn, J Carson MeredithThis thesis presents a systematic study from fundamental to applied aspects of porous organic cages aiming at pushing porous organic cage materials towards designed structure and functionality for targeted...
Continuum Supersonic Gas Jet Enhanced Focused Electron Beam Induced Deposition
21 Aug 2019 | Contributor(s):: Henry, Matt
Advisors: Andrei G. Fedorov, Vladimir Tsukruk, Cyrus Aidun, Seung Soon Jang, Satish KumarThe unconventional approach of using a continuum, rather than molecular, gas jet to deliver precursor deposition molecules is applied toward the enhancement of focused electron beam induced deposition in...
Computational Characterization of Disordered Metal-Organic Frameworks
29 May 2019 | Contributor(s):: Han, Rebecca
Advisors: David S Sholl, Ryan P Lively, Krista S Walton, Angus P Wilkinson, Sankar NairMetal-organic frameworks (MOFs) are a class of crystalline nanoporous adsorbents with numerous applications due to their highly tunable physical and chemical properties. However, MOFs are limited by their...
Concurrent Approach for Rapid Process Development and Isotherm Characterization
29 May 2019 | Contributor(s):: Guo, Siwei
Advisors: Sankar Nair, Ryan Lively, Sotira YiacoumiThe design of simulated moving bed (SMB) separation processes is a challenging and time-consuming task, especially when competitive multicomponent adsorption is involved. This thesis project focuses on developing an alternative process design...
Control of Diffusive Time Scales in Zeolitic Imidazolate Frameworks for the Kinetic Separation of Light Hydrocarbons
31 May 2018 | Contributor(s):: Pimentel, Brian R.
Advisors: Ryan P. Lively, Krista S. Walton, David S. Sholl, Christopher W. Jones, Angus P. WilkinsonThe goal of this thesis is to investigate new sorbent materials for the kinetic separation of light hydrocarbons and incorporate them into a viable mass transfer contactor for use in a pressure...
Computational Assessment of Zeolitic Imidazolate Frameworks for Kinetic Gas Separations
17 Aug 2017 | Contributor(s):: Verploegh, Ross James
Advisors: David S. Sholl, Sankar Nair, Christopher W. Jones, Krista S. Walton, Thomas M. OrlandoIndustrial separations of light gases and hydrocarbons are currently performed with well-established energy and capital intensive distillation. Within the last decade, certain research advances have...
Supported Poly(ethyleneimine) Adsorbents for CO2 Removal From Air
11 Jan 2017 | Contributor(s):: Sakwa-Novak, Miles
Advisors: Christopher W. Jones, David Sholl, Krista Walton, Mike Filler, Andrei FedorovThe simultaneous desire for global economic growth and the threat of climate change poses a unique challenge to mankind. Despite warnings from the scientific community, the decarbonization of the energy and...
High Quality Computational Screening of Metal-Organic Frameworks for Contaminant Removal
22 Aug 2016 | Contributor(s):: Nazarian, Dalar
Advisors: David S Sholl, Krista Walton, Ryan Lively, Angus Wilkinson, Ganesh PrabakaranHigh-throughput computational screening of thousands of metal-organic frameworks (MOFs) have been performed for separation applications using selective adsorption. First, a MOF-specific benchmarking study of...
Computational Discovery of Metal-Organic Frameworks for Separations of Organic Molecules
22 Aug 2016 | Contributor(s):: Gee, Jason Alan
Advisors: David S. Sholl, Sankar Nair, Krista S. Walton, Yoshiaki Kawajiri, Thomas OrlandoThe separation of para-xylene from a stream of mixed xylenes and ethylbenzene is critical for the large-scale production of plastics in the petrochemical industry. Several groups have identified...
Multiscale Modeling of Nanoporous Materials for Adsorptive Separations
12 Jan 2015 | Contributor(s):: Kulkarni, Ambarish R.
Advisors: David S. Sholl, Christopher W. Jones, Yoshiaki Kawajiri, Srinivas Garimella, Krista S. WaltonThe detrimental effects of rising CO2 levels on the global climate have made carbon abatement technologies one of the most widely researched areas of recent times. In this thesis, we first...
Amine-Oxide Adsorbents for Post-Combustion CO2 Capture
12 Jan 2015 | Contributor(s):: Bollini, Praveen P.
Advisors: Christopher W. Jones, Krista Walton, Athanasios Nenes, David S. Sholl, William J. KorosAmine functionalized silicas are promising chemisorbent materials for post-combustion CO2 capture due to the high density of active sites per unit mass of adsorbent that can be obtained by tuning the...
Computational Studies of Transition Metal Nanoclusters on Metal-Supported Graphene Moire
22 May 2014 | Contributor(s):: Teng, Die
Advisors: David S. Sholl, Dennis W. Hess, Carsten Sievers, Mark P. Styczynski, Andrew Zangwill, Ye XuThe graphene moire superstructure formed on Ru(0001) (g/Ru(0001)) has shown the potential as a template to self-assemble super-lattices of metal nanoparticles as model catalysts. To explore the...