Physical Sciences and Mathematics Commons^™

Using Molecular Dynamics Simulations To Decipher Mechanistic Details Of Biomolecular Processes Of Biology And Biotechnology Oriented Applications, Adithya Polasa

Graduate Theses and Dissertations

Researchers in chemistry and biology often utilize computer simulations, in conjunction with experimental data, to model and predict the structures, energies, kinetics, processes, and functions of the systems that are their focus of study, ranging from single molecules to whole viruses. Here, we use molecular dynamics (MD) techniques to gain a deeper understanding of biomolecular processes in biology and biotechnology-oriented applications. Using a mixture of equilibrium and non-equilibrium MD simulations, this work describes the insertion process of YidC at the atomic level. In order to better comprehend the insertion process, several docking models of YidC-Pf3 in the lipid bilayer were …

Development Of Biomaterials For Drug Delivery, Raquel De Castro

Graduate Theses and Dissertations

Drug delivery systems (DDS) have highly evolved in the last decades with the development of hydrogels and nanoparticles. However, high systemic uptake, side effects, low bioavailability, and encapsulation efficiency continue to be a major hurdle faced by such DDSs.

Nanoparticles and hydrogels can be specifically designed for targeted DDSs to mitigate some of the problems. This dissertation aimed to design two DDSs for ocular drug delivery and one for cancer treatment. The first project sought to develop chitosan nanoparticles (Cs-NP) using PEGDA as a copolymer to encapsulate gentamicin (GtS) for ocular drug delivery. Cs-NPs contain positive charges that can interact …

Mesoscale Computational Studies Of Thin-Film Bijels, Joseph M. Carmack

Graduate Theses and Dissertations

Bijels are a relatively new class of soft materials that have many potential applications in the technology areas of energy, medicine, and environmental sustainability. They are formed by the arrest of binary liquid spinodal decomposition by a dispersion of solid colloidal nanoparticles. This dissertation presents an in-depth simulation study of Bijels constrained to thin-film geometries and in the presence of electric fields. We validate the computational model by comparing simulation results with previous computational modeling and experimental research. In the absence of suspended particles, we demonstrate that the model accurately captures the rich kinetics associated with diffusion-based surface-directed spinodal decomposition. …

Investigating Initial Interactions Between Silver Nanoparticles And Wastewater, Casey Gibson

Biological and Agricultural Engineering Undergraduate Honors Theses

The use of nanoparticles (NPs) has increased exponentially in the last 15-20 years, especially in the consumer market. NPs are currently found in over 1800 commercial products, including cosmetics, clothing, packaging, and toys. As a result, NPs can enter the environment via wastewater (WW) streams, leading to new challenges in WW treatment. This study focuses on the initial fate of silver nanoparticles (AgNPs) in WW. The AgNP interaction including aggregation and dissolution in both synthetic and real WW were studied. Real WW was collected from the primary-clarifier, secondary-clarifier, and effluent WW streams at two local WW treatment plants (Westside and …

Controlled Synthesis And Utilization Of Metal And Oxide Hybrid Nanoparticles, Cameron Cowgur Crane

Graduate Theses and Dissertations

This dissertation reports the development of synthetic methods concerning rationally-designed, hybrid, and multifunctional nanomaterials. These methods are based on a wet chemical, solution phase approach that utilizes the knowledge of synthetic organic and inorganic chemistry to generate building blocks in solution for the growth of nanocrystals and hybrid nanostructures. This work builds on the prior knowledge of shape-controlled synthesis of noble metal nanocrystals and expands into the challenging realm of the more reactive first row transition metals. Specifically, a microemulsion sol-gel method was developed to synthesize Au-SiO2 dimers as precursors for the synthesis of segmented heterostructures of noble metals that …

Nanoscale Manipulation Of Pristine And Functionalized Freestanding Graphene Using Scanning Tunneling Microscopy, Matthew Ackerman

Graduate Theses and Dissertations

Over the past ten years the 2D material graphene has attracted an enourmous amount of attention from researchers from across diciplines and all over the world. Many of its outstanding electronic properties are present only when it is not interacting with a substrate but is instead freestanding. In this work I demonstrate that pristine and functionalized freestanding graphene can be imaged using a scanning tunneling microscope (STM) and that imaging a flexible 2D surface is fundamentally different from imaging a bulk material due to the attraction between the STM tip and the sample. This attraction can be used to manipulate …

Plasmonic Nanostructures For The Absorption Enhancement Of Silicon Solar Cells, Nathan Matthias Burford

Graduate Theses and Dissertations

In this work, computational investigation of plasmonic nanostructures was conducted using the commercial finite element electromagnetics solver Ansys® HFSS. Arrays of silver toroid nanoparticles located on the surface of an amorphous silicon thin-film absorbing layer were studied for particle sizes ranging from 20 nm to 200 nm in outer diameter. Parametric optimization by calculating an approximation of the photocurrent enhancement due to the nanoparticles was performed to determine optimal surface coverage of the nanoparticles. A comparison was made between these optimized nanotoroid arrays and optimized nanosphere arrays based on spectral absorption enhancement and potential photocurrent enhancement in an amorphous silicon …

Refractive Index Chemical Sensing With Noble Metal Nanoparticles, Phillip Blake

Graduate Theses and Dissertations

Chemical sensing is a key component in modern society, especially in engineering applications. Because of their widespread impact, improvements to chemical sensors are a significant area of research. One class of sensors, plasmonic sensors, is being heavily researched because of their ability to detect low levels of analyte in near real time without destroying the analyte. This work studies a new class of plasmonic sensor that utilizes diffractive coupling to improve sensor performance. Specifically, this work outlines the first study of diffractive coupling sensors with typical nanoparticle shapes. Sensitivity of this new class of sensor is directly compared to typical …