Index Catalog // Arch : Northwestern University Institutional Repository

Understanding Ion Surface Interactions for the Design of Next Generation Water Purification Materials

Description:: Clean water supplies are required for industry and general life. However, water shortages dueto pollution and human activity are increasingly common, and new, more efficient, materials need to be made to increase clean water supplies. To do this, fundamental information on the interaction of water with ions at the atomic...
Subject:: Chemistry and Computational chemistry
Creator:: Felts, Alanna
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 08/23/2023
Date Created:: 2023-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_1010659 and http://dissertations.umi.com/northwestern:16704

Interpretable Machine Learning with Applications to Computational Materials Science

Description:: Machine learning and deep learning have been proven successful across various scientific fields, such as computer vision, natural language processing, and recommendation systems. As models become more complex, with more parameters and intricate architectures, they can achieve higher prediction accuracy when trained on larger datasets. However, despite the great prediction...
Keyword:: Neural Network, Interpretable Machine Learning, and Function Visualization
Subject:: Statistics and Computational chemistry
Creator:: Zhang, Shengtong
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 08/23/2023
Date Created:: 2023-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_995408 and http://dissertations.umi.com/northwestern:16632

Insights into Complex Reaction Processes Governing Hydrocarbon Conversion through Microkinetic Modeling

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

High Throughput Computational Materials Discovery

Description:: The field of materials discovery is undergoing an unprecedented transition from laboratory tocomputer. Behind this transition is the new ability to accurately compute material properties, especially energetic stability, from first principles with density functional theory (DFT). However, DFT remains computationally expensive, and DFT-based materials discovery is intractable, especially in high...
Keyword:: High throughput, Inorganic compounds, Big data, Density functional theory, Materials discovery, and Machine learning
Subject:: Materials Science, Condensed matter physics, and Computational chemistry
Creator:: Griesemer, Sean Darius
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:16606 and etdadmin_upload_986816

A Multi-Modal Investigation into Titanium Dioxide Degradation of Oil Paints: Shedding Light on the Effect of Environmental Factors

Description:: Since its introduction as an artist’s pigment in the earth 20th century, titanium white has become one of the most common white pigments. The early formulations of titanium white contained anatase, which has been studied to facilitate degradation of oil paint under UV illumination. Around the 1940s production shifted to...
Subject:: Materials Science and Computational chemistry
Creator:: Schmitt, Thomas
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/16/2023
Date Created:: 2022-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_941215 and http://dissertations.umi.com/northwestern:16325

Characterizing Transient Disordered Protein Structures with Time-resolved X-ray Techniques and Molecular Dynamics Simulations

Description:: The three dimensional structure of a protein determines its biological function. How a protein folds, however, has been the central research problem for decades. The intermediates on the folding paths, which the protein can assume transiently, are of particular interest as they not only reveal the structural dynamics of a...
Keyword:: Molecular dynamics, X-ray scattering, X-ray absorption, Protein folding, Time-resolved, and Pure sciences
Subject:: Physical chemistry, Computational chemistry, and Biophysics
Creator:: Hsu, Darren Jason
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/01/2021
Date Created:: 2020-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:15359 and etdadmin_upload_774800

Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

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

Design of Stimuli-Responsive Bioinspired Materials using Computational Methods

Description:: One of the grand challenges in science is development of soft materials that mimic living organisms to optimize the way we use energy, translate or morph reversibly or sense their envi- ronment and respond in a useful fashion. Using the insights from studying biological structures, we hope to design soft...
Subject:: Materials Science, Biochemistry, and Computational chemistry
Creator:: Iscen, Aysenur
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/12/2020
Date Created:: 2019-01-01
Resource Type:: Dissertation
Alternate Identifier:: http://dissertations.umi.com/northwestern:14770 and etdadmin_upload_679718

Relativistic Methods for Magnetic Properties of Heavy Element Complexes

Description:: In this thesis, I present the development and benchmarking of several theoretical methods designed to enable the rigorous modeling of magnetic properties of molecules containing one or a few heavy atoms, particularly single-molecule magnets. The new methods use a full four-component treatment of relativity, allowing spin–orbit effects to be taken...
Keyword:: Single-Molecule Magnets, Electronic Structure, Relativity, Theoretical Chemistry, Zero-Field Splitting, and Magnetizability
Subject:: Physical chemistry, Chemistry, and Computational chemistry
Creator:: Reynolds, Ryan Dave
Owner:: Scholarly Digital Publishing
Language:: en
Date Uploaded:: 02/12/2020
Date Created:: 2018-01-01
Resource Type:: Dissertation
Alternate Identifier:: etdadmin_upload_623099 and http://dissertations.umi.com/northwestern:14425

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Understanding Ion Surface Interactions for the Design of Next Generation Water Purification Materials

Interpretable Machine Learning with Applications to Computational Materials Science

Insights into Complex Reaction Processes Governing Hydrocarbon Conversion through Microkinetic Modeling

High Throughput Computational Materials Discovery

A Multi-Modal Investigation into Titanium Dioxide Degradation of Oil Paints: Shedding Light on the Effect of Environmental Factors

Characterizing Transient Disordered Protein Structures with Time-resolved X-ray Techniques and Molecular Dynamics Simulations

Computational Modeling of Metal–Organic Frameworks for the Catalytic Hydrolysis of Nerve Agents and Their Simulants

Design of Stimuli-Responsive Bioinspired Materials using Computational Methods

Relativistic Methods for Magnetic Properties of Heavy Element Complexes

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