Index Catalog // Arch : Northwestern University Institutional Repository

Description:: Shale gas is a critical energy resource that is comprised primarily of light gases that are expensive to transport. Because these gases are geographically spread-out and there is insufficient capacity to transport them to centralized processing facilities, they must often be flared, leading to great sources of resource waste and...
Keyword:: active site proximity, density functional theory, shale gas, zeolite catalysis, degree of rate control, and microkinetic modeling
Subject:: Nanoscience, Chemical engineering, and Computational chemistry
Creator:: Marsden, Grant Thomas
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 05/31/2023
Date Created:: 2023-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:16512 and etdadmin_upload_983488

Description:: Recent advances in high-performance computing have resulted in massive databases of materials properties calculated with techniques such as ab initio density functional theory. In fact, some of the largest of such databases have calculations of nearly all distinct, ordered, experimentally-reported compounds. This thesis discusses the application of data in one...
Keyword:: high-pressure, OQMD, complex networks, density functional theory, high-throughput, and materials discovery
Subject:: Materials Science and Computational physics
Creator:: Ishwar Hegde, Vinay
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/01/2021
Date Created:: 2019-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_780845 and http://dissertations.umi.com/northwestern:15403

Description:: Natural gas is likely to become one of the main sources of carbon-based chemicals in the next century due to rapidly increasing natural gas production levels. This has created new incentives to find materials that are active and selective towards alkane partial oxidation reactions that are relevant for natural gas...
Keyword:: metal-organic frameworks, light alkanes, catalysis, oxidation, natural gas, and density functional theory
Subject:: Chemistry, Chemical engineering, and Engineering
Creator:: Barona, Melissa
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 01/21/2021
Date Created:: 2020-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_720147 and http://dissertations.umi.com/northwestern:15018

Description:: The effective capture and detoxification of chemical warfare agents (CWAs) is a pressing need in the modern world. Materials are needed for both the destruction of weapon stockpiles and personal protection via fabric coatings or respirators. Attractive candidates for these applications include metal–organic frameworks (MOFs) – highly crystalline materials composed...
Keyword:: metal−organic framework, nerve agent, hydrolysis, density functional theory, quantitative structure-activity relationship, and chemical warfare agent
Subject:: Chemistry, Chemical engineering, and Computational chemistry
Creator:: Mendonca, Matthew Lee
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 01/21/2021
Date Created:: 2020-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:15063 and etdadmin_upload_739036

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