Browsing by Author "Adamczyk, Andrew"

Now showing items 1-12 of 12

Accurate Calculation of Weak Intermolecular Interactions

Waldrop, Jonathan (2019-07-17)

A variety of weak intermolecular interactions is investigated using both high-accuracy and approximate methods. A high accuracy potential energy curve for the interaction of two krypton atoms was produced as a prerequisite ...

Atomistic modeling and simulation derived novel insights for biomass valorization

Azad, Tanzina (2023-07-28) ETD File Embargoed

Due to the depletion of finite fossil resources and increasing concerns for mitigating the environmental damages causing global warming, the global scientific community is emphasizing the valorization of alternative ...

Computational Catalyst Design for Hydrocarbon Partial Oxidation Processes

Wu, Siyuan (2023-08-09) ETD File Embargoed

Chemical conversions in catalytic selective oxidation processes of light hydrocarbons are responsible for the production of numerous industrial chemicals, plastics, and intermediates. These processes are relatively expensive ...

Computational screening strategies for rational biocatalyst and electrocatalyst design and development

Ali, Ashraf (2022-08-03) ETD File Embargoed

In most of the important aspects of modern civilization such as food production, energy usage, or biomedical and biochemical advances, catalysis plays a crucial role in supporting these efforts. For a greener and sustainable ...

Conversion of Methane Using Two and Three Dimensional Metal Carbide Catalysts

Thakur, Raj (2020-04-22)

After various decades of research aiming to discover desirable catalysts for the direct conversion of methane into valuable products, the modern chemical industry is calling forth finding alternative materials to on-purpose ...

Design of Copper-Based Adsorbents for Gas Separation and Purification: Exploring Novel Materials and Optimization Strategies

Feyzbar Khalkhali Nejad, Farshad (2023-08-14) ETD File Embargoed

This dissertation provides a comprehensive overview of the design, synthesis, and performance optimization of copper-based adsorbents for gas separation and purification. Adsorption, a cost-effective separation technique ...

Development of a one-dimensional moving window atomistic framework to model steady state shock wave propagation

Davis, Alexander (2020-04-10)

We develop a long-time, large-domain moving window atomistic framework using Molecular Dynamics (MD) to model shock wave propagation through a one-dimensional system. We implement ideas of control volume on a MD framework ...

Elucidating Interactions within Photoautotroph-Methanotroph Cocultures at Both Systems and Molecular Levels

Badr, Kiumars (2021-07-20)

In the US, the biogas produced from anaerobic digestion (AD) of industrial, municipal, and agricultural waste streams has a great potential as a renewable feedstock. To tap into the immense biogas potential while reducing ...

Insight into the Effect of Nanoparticles Physicochemical Properties on Ocular Uptake and Transport

Azadi, Marjan (2022-12-05) ETD File Embargoed

The growing population of people suffering from various eye disease has become a concern for ophthalmologists and drug delivery scientists. Currently, the majority of marketed ophthalmic formulations are in the form of ...

Investigation of Multicomponent Transport Phenomena in Nafion 117 and Crosslinked Polyether-based Membranes via In Situ ATR FTIR Spectroscopy

Dobyns, Breanna (2020-07-20)

This dissertation focuses on understanding transport and co-transport behavior for a series of species in dense, hydrated polymer membranes. The rate of solute transport through a membrane, permeability, is a fundamental ...

Multicomponent Polymer Systems: Polymer Compositional Analysis using Low-Field 1H-NMR Spectroscopy and Tuning the Compositional Drift in Styrene/Isoprene Anionic Copolymerizations

Bukkapatna Chakrapani, Sneha (2019-04-18)

This Thesis investigates multicomponent polymer systems in the context of their characterization and their synthesis. The composition of the different polymers comprising multicomponent polymer systems is a vital variable ...

Theoretical Investigation of Doped Silicon Nanomaterials Synthesis and Properties

Choi, Yeseul (2019-07-16)

With the advent of the fourth industrial revolution and 5G technology era, demand for semiconducting chips is expected to increase explosively. Most semiconductor devices are produced through hundreds of stages of chemical ...