Control of Thermal Expansion, Behavior on Compression, and Guest Loading in Framework Materials
15 Sep 2021 | Contributor(s):: Baxter, Samuel J.
Advisors: Angus Wilkinson, Younan Xia, John Zhang, Christopher Jones, Henry La PierreEach chapter in this thesis focuses on open framework systems found to display anomalous properties relating to their unique structures. The systems investigated were chosen for their open framework form,...
Ethylene/Ethane Separation in Metal-Organic Framework by Computational Modeling
10 Jun 2021 | Contributor(s):: You, Wenqin
Advisors: David S Sholl, Krista S Walton, Ryan P. Lively, Matthew J. Realff, Eric VogelMetal-organic frameworks (MOFs) with open metal sites (OMS) are known tohave selectivity in olefin/paraffin separations because of p-p interactions between olefindouble bonds and OMS. This dissertation utilized...
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...
Atomistic Characterization of Metal-Organic Frameworks for Sub-Ambient Pressure Swing Adsorption of Post-Combustion Co2 Capture and Separation
14 Jan 2020 | Contributor(s):: Park, Jongwoo
Advisors: David S Sholl, Ryan P Lively, Krista S Walton, Matthew J Realff, James C GumbartDeveloping cost-effective and less energy-intensive carbon capture processes for dilute CO2 sources is of high interest. Adsorption-based CO2 capture such as pressure swing adsorption (PSA) is one promising...
Computational Study of Point Defects in Metal-Organic Frameworks
16 Jan 2019 | Contributor(s):: Han, Chu
Advisors: David S. Sholl, Angus P. Wilkinson, Thomas M. Orlando, Meilin Liu, David SherrillMetal-Organic Frameworks (MOFs) are a class of porous materials composed of metal clusters connecting by organic ligands and forming in one-, two-, or three- dimensional structures. The tunable pore sizes,...
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...
Hybrid Fiber Sorbents for Odorant Removal From Pipeline Natural Gas
17 Aug 2017 | Contributor(s):: Chen, Grace
Advisors: Christopher W. Jones, William J. Koros, Yoshiaki Kawajiri, Ryan P. Lively, Angus WilkinsonPipeline natural gas is typically odorized with about 10 ppm of mercaptans for safety purposes in case of a leak. However, when burned in air inside of gas turbines, these sulfur compounds react...
Structure and Tunable Properties of Hybrid Zeolitic Imidazolate Frameworks
07 Jun 2017 | Contributor(s):: Jayachandrababu, Krishna Chandran
Advisors: Sankar Nair, David S. Sholl, Krista S. Walton, Ryan P. Lively, Johannes LeisenMetal Organic Frameworks (MOFs) are a relatively novel class of nanoporous materials that have shown tremendous promise for application in energy-efficient separations. Thousands of structures of MOFs have...
Materials and Methods for Atomistic Characterization of Emergent Nanoporous Adsorbents
22 Aug 2016 | Contributor(s):: Camp, Jeffrey S.
Advisors: David S. Sholl, Krista S. Walton, Rigoberto Hernandez, Sankar Nair, Ryan P. LivelyMetal organic frameworks (MOFs) are an emerging class of nanoporous materials that have shown promise in applications including gas storage, separations, and catalysis. The complexity and diversity of MOF...
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...
First Principles Approach to Identification of Potential Ferroelectric and Multiferroic Molecular Materials
27 May 2016 | Contributor(s):: Plaisance, Brandon P.
Advisors: David S. Sholl, Krista S. Walton, Martin MaldovanFlexible electronics have garnered much interest over the past several decades. Hybrid organic-inorganic materials, such as metal-organic frameworks, offer a unique opportunity to encompass the effective electronic properties of the...
Ross James Verploegh
Ross is currently a fourth year PhD candidate at the Georgia Insitute of Technology where he began in Fall 2012. Under the guidance of Dr. David Sholl, he has focused on using atomistic simulations...
Metal Organic Frameworks Based Microcantilever Gas Sensors for Detection of Volatile Organic Compounds
20 Sep 2013 | Contributor(s):: Ellern, Ilya
Advisors: Peter Hesketh, Todd Sulchek, Nazanin Bassiri-GharbMetal Organic Frameworks (MOFs) are a new class of nanoporous materials with high surface area, thermal/chemical stability and a taylorable pore size. These properties make MOFs ideal for storage and gas separation applications....