Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- AlphaFold (1)
- Amorphous silicon electrode (1)
- Anticancer agents (1)
- CO2 capture (1)
- Charge transport (1)
-
- Composites (1)
- Conductivity (1)
- Diffusion (1)
- Heterogeneous interface (1)
- Hyperthermia (1)
- Ionic conduction (1)
- Lignin photolysis (1)
- Lithium ion batteries (1)
- Lithium-ion electrolytes (1)
- Lung cancer (1)
- Machine learning (1)
- Methylammonium lead iodide (1)
- Molecular dynamics simulation (1)
- Nanoparticles (1)
- Non-ionic deep eutectic solvents (1)
- Percolation (1)
- Perovskite solar cells (1)
- Photoelectron spectroscopy (1)
- Protein language models (1)
- Protein structures (1)
- Pulmonary delivery (1)
- Quantum computing (1)
- Solid electrolyte (1)
- Solid electrolyte interphase (1)
- Supported silver nanoparticles (1)
Articles 1 - 7 of 7
Full-Text Articles in Physical Sciences and Mathematics
Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas
Molecular Understanding And Design Of Deep Eutectic Solvents And Proteins Using Computer Simulations And Machine Learning, Usman Lame Abbas
Theses and Dissertations--Chemical and Materials Engineering
Hydrophobic deep eutectic solvents (DESs) have emerged as excellent extractants. A major challenge is the lack of an efficient tool to discover DES candidates. Currently, the search relies heavily on the researchers’ intuition or a trial-and-error process, which leads to a low success rate or bypassing of promising candidates. DES performance depends on the heterogeneous hydrogen bond environment formed by multiple hydrogen bond donors and acceptors. Understanding this heterogeneous hydrogen bond environment can help develop principles for designing high performance DESs for extraction and other separation applications. This work investigates the structure and dynamics of hydrogen bonds in hydrophobic DESs …
Molecular Understanding Of Zwitterions And Quantum Computing For Sustainability, Manh Tien Nguyen
Molecular Understanding Of Zwitterions And Quantum Computing For Sustainability, Manh Tien Nguyen
Theses and Dissertations--Chemical and Materials Engineering
The sustainable development of society needs sustainable energy solutions and the mitigation of greenhouse gas emissions. One key subject in this area is the development of safe and efficient ion-based batteries. Moreover, CO2 capture is a crucial pathway in mitigating emissions from the combustion of fossil fuels. Ongoing efforts are to improve both technologies' safety and efficiency. This thesis presents our efforts to conduct computational research on understanding advanced zwitterionic electrolytes and CO2 capture. Chapters 2-4 illustrate the computational research to understand ionic solvation in zwitterionic electrolytes. Solid-state electrolytes are essential for safer batteries. While solid polymer electrolytes …
Photocatalytic Degradation Of Lignin By Supported Silver Nanoparticles, Ning Wei
Photocatalytic Degradation Of Lignin By Supported Silver Nanoparticles, Ning Wei
Theses and Dissertations--Chemical and Materials Engineering
Lignin is the second most abundant form of biomass on earth. The phenolic structure and high carbon to oxygen ratio make lignin an attractive renewable source of fuel and chemicals. However, its recalcitrance and heterogeneous nature prove difficult for decomposing lignin’s polymer structure and separation of the products. This work has focused on the use of low-energy catalytic approaches to overcome these barriers. A mimic of the lignin degrading enzyme laccase, consisting of a copper cluster Cu4Py4I4 modified with AgNO3, was developed to function similarly to the laccase active site. The prepared copper complex solution was found to be active …
Effects Of Hole Transporting Layers And Surface Ligands On Interface Energetics And Photovoltaic Performance Of Methylammonium Lead Iodide Perovskites, So Min Park
Theses and Dissertations--Chemical and Materials Engineering
Organic metal halide perovskites are promising materials for various optoelectronic device applications such as light emitting diodes (LED) and photovoltaic (PV) cells. Perovskite solar cells (PSCs) have shown dramatic increases in power conversion efficiency over the previous ten years, far exceeding the rate of improvement of all other PV technologies. PSCs have attracted significant attention due to their strong absorbance throughout the visible region, high charge carrier mobilities, color tunability, and ability to make ultralight weight devices. However, organic metal halide perovskites still face several challenges. For example, their environmental stability issue must be overcome to enable widespread commercialization. Meeting …
Charge Transport In Electronic-Ionic Composites, Long Zhang
Charge Transport In Electronic-Ionic Composites, Long Zhang
Theses and Dissertations--Chemical and Materials Engineering
The goal of this thesis is to generate fundamental understandings of charge transport behaviors of composites consisting of garnet structured Al substituted Li7La3Zr2O12 (LLZO) electrolyte and LiCoO2 electrode. In order to take full advantage of all-solid-state batteries, bulk type composite electrodes should be introduced to increase energy and power density. However, the charge utilization of bulk type composite electrodes is quite low. Understanding ionic conduction behavior is, therefore, important for improving the performance of all-solid-state batteries, because ion conduction within solids depends on effective pathways. Electronic conductivity can be easily compensated by …
Understanding Electrical Conduction In Lithium Ion Batteries Through Multi-Scale Modeling, Jie Pan
Understanding Electrical Conduction In Lithium Ion Batteries Through Multi-Scale Modeling, Jie Pan
Theses and Dissertations--Chemical and Materials Engineering
Silicon (Si) has been considered as a promising negative electrode material for lithium ion batteries (LIBs) because of its high theoretical capacity, low discharge voltage, and low cost. However, the utilization of Si electrode has been hampered by problems such as slow ionic transport, large stress/strain generation, and unstable solid electrolyte interphase (SEI). These problems severely influence the performance and cycle life of Si electrodes. In general, ionic conduction determines the rate performance of the electrode, while electron leakage through the SEI causes electrolyte decomposition and, thus, causes capacity loss. The goal of this thesis research is to design Si …
Inhalable Nanocomposites And Anticancer Agents For Cancer Therapy, Nathanael A. Stocke
Inhalable Nanocomposites And Anticancer Agents For Cancer Therapy, Nathanael A. Stocke
Theses and Dissertations--Chemical and Materials Engineering
Cancer is designated as the leading cause of mortality worldwide and lung cancer is responsible for nearly 30% of all cancer related deaths. Over the last few decades mortality rates have only marginally increased and rates of recurrence remain high. These factors, among others, suggest the need for more innovative treatment modalities in lung cancer therapy. Targeted pulmonary delivery is well established for treating pulmonary diseases such as asthma and provides a promising platform for lung cancer therapy. Increasing local deposition of anticancer agents (ACAs) and reducing systemic exposure of these toxic moieties could lead to better therapeutic outcomes and …