Physical Sciences and Mathematics Commons^™

Preparation And Evaluation Techniques Of Porous Materials And Mixed Matrix Membranes For Targeted Co2 Separation Applications, Tsemre Tessema

Theses and Dissertations

The use of porous sorbents for physisorptive capture of CO₂ from gas mixtures has been deemed attractive due to the low energy penalty associated with recycling of such materials. Porous organic polymers (POPs) have emerged as promising candidates with potential in the treatment of pre- and post- fuel combustion processes to separate CO₂ from gas mixtures. Concurrently, significant advances have been made in establishing calculation methods that evaluate the practicality of porous sorbents for targeted gas separation applications. However, these methods rely on single gas adsorption isotherms without accounting for the dynamic gas mixtures encountered in real-life applications. …

Edge-Transitive Bipartite Direct Products, Cameron M. Crenshaw

Theses and Dissertations

In their recent paper ``Edge-transitive products," Hammack, Imrich, and Klavzar showed that the direct product of connected, non-bipartite graphs is edge-transitive if and only if both factors are edge-transitive, and at least one is arc-transitive. However, little is known when the product is bipartite. This thesis extends this result (in part) for the case of bipartite graphs using a new technique called "stacking." For R-thin, connected, bipartite graphs A and B, we show that A x B is arc-transitive if and only if A and B are both arc-transitive. Further, we show A x B is edge-transitive only …

Weighted Quantile Sum Regression For Analyzing Correlated Predictors Acting Through A Mediation Pathway On A Biological Outcome, Bhanu M. Evani

Theses and Dissertations

Abstract

Weighted Quantile Sum Regression for Analyzing Correlated Predictors Acting Through a Mediation Pathway on a Biological Outcome

By

Bhanu M. Evani, Ph.D.

A thesis submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy at Virginia Commonwealth University.

Virginia Commonwealth University, 2017.

Major Director: Robert A. Perera, Asst. Professor, Department of Biostatistics

This work examines mediated effects of a set of correlated predictors using the recently developed Weighted Quantile Sum (WQS) regression method. Traditionally, mediation analysis has been conducted using the multiple regression method, first proposed by Baron and Kenny (1986), which has since …

A Multi-Method Exploration Of The Genetic And Environmental Risks Contributing To Tobacco Use Behaviors In Young Adulthood, Elizabeth K. Do

Theses and Dissertations

Tobacco use remains the leading preventable cause of morbidity and mortality in both the United States and worldwide. Twin and family studies have demonstrated that both genetic and environmental factors are important contributors to tobacco use behaviors. Understanding how genes, the environment, and their interactions is critical to the development of public health interventions that focus on the reduction of tobacco related morbidity and mortality. However, few studies have examined the transition from adolescent to young adulthood – the time when many individuals are experimenting with and developing patterns of tobacco use. This dissertation thesis seeks to provide a comprehensive …

Comparing The Structural Components Variance Estimator And U-Statistics Variance Estimator When Assessing The Difference Between Correlated Aucs With Finite Samples, Anna L. Bosse

Theses and Dissertations

Introduction: The structural components variance estimator proposed by DeLong et al. (1988) is a popular approach used when comparing two correlated AUCs. However, this variance estimator is biased and could be problematic with small sample sizes.

Methods: A U-statistics based variance estimator approach is presented and compared with the structural components variance estimator through a large-scale simulation study under different finite-sample size configurations.

Results: The U-statistics variance estimator was unbiased for the true variance of the difference between correlated AUCs regardless of the sample size and had lower RMSE than the structural components variance estimator, providing better type 1 error …

Big Data Visualization Platform For Mixed Reality, Aliakbar Panahi

Theses and Dissertations

The visualization of data helps to provide faster and deeper insight into the data. In this work, a system for visualizing and analyzing big data in an interactive mixed reality environment is proposed. Such a system can be used for representing different types of data such as temporal, geospatial, network graph, and high dimensional. Also, an implementation of this system for four different data types are created. The data types include network data, volumetric data, high dimensional, and spectral data for different mixed reality devices such as Microsoft HoloLens, Oculus Rift, Samsung Gear VR, and Android ARCore were created. It …

The Effects Of Disturbance And Species Specific Interactions On Diversity In An Agent Based Forest Simulation, Matthew E. Mills

Theses and Dissertations

In ecology literature, there is much data which suggests that conspecific negative density dependence (CNDD) and abiotic disturbances increase biodiversity in forests. This thesis elucidates the notion that not only do these two forces increase diversity, but they may also interact with one another in order to achieve higher levels of biodiversity. Abiotic disturbances, like fires and hurricanes, can indirectly impact conspecific effects because when these forces remove individuals from the landscape, the role of the conspecific effects will change. The interaction of these two factors in biodiversity are explored in an agent based forest simulation through a resource surface. …

Study Of The Photoluminescence Spectra Of Mg-Doped Gan, Puranjan Ghimire

Theses and Dissertations

We have studied luminescence properties of Mg-doped GaN grown by hydride vapor phase epitaxy. Steady state photoluminescence (PL) spectra have been analyzed. Exciton, ultraviolet luminescence (UVL) and blue luminescence (BL) bands are the dominant PL bands in the spectra. At low temperature, Exciton and UVL bands show almost no shift with excitation intensity, whereas the BL band blueshifts by almost 0.4 ���� with increasing excitation intensity by seven orders of magnitude. Such shifting nature of bands with excitation intensity is explained by assuming that the BL band is detected from the region of the sample where potential fluctuations are very …

Investigations Into Structure And Properties Of Atomically-Precise Transition Metal-Chalcogenide Clusters Of Crte And Ligated Cr6te8(Pet3)6, Anthony F. Pedicini

Theses and Dissertations

The complete understanding of a clusters electronic structure, the primary mechanisms for its properties and stabilization is necessary in order to functionalize them for use as building blocks within novel materials. First principle theoretical studies have been carried out upon the electronic properties of Cr_xTe_y (x = 1 – 6, y = 0 – 8, x + y ≤ 14), as well as for the larger triethylphosphine (PEt₃) ligated cluster system of Cr₆Te₈(PEt₃)₆. Together, we aim to use the information garnered from the smaller clusters to address …

Developing Conceptual Understanding And Procedural Fluency In Algebra For High School Students With Intellectual Disability, Andrew J. Wojcik

Theses and Dissertations

Teaching students with Intellectual Disability (ID) is a relatively new endeavor. Beginning in 2001 with the passage of the No Child Left Behind Act, the general education curriculum integrated algebra across the K-12 curriculum (Kendall, 2011; National Governors Association Center for Best Practices & Council of Chief State School Officers, 2010), and expansion of the curriculum included five intertwined skills (productive disposition, procedural fluency, strategic competence, adaptive reasoning, and conceptual understanding) (Kilpatrick, Swafford, & Findell, 2001). Researchers are just beginning to explore the potential of students with ID with algebra (Browder, Spooner, Ahlgrim-Delzell, Harris & Wakeman, 2008; Creech-Galloway, Collins, Knight, …

Preparation And Application Of Catalysts For The Stereospecific Reduction And Photooxygenation Of Olefins In Continuous Operations: A Novel Method For The Production Of Artemisinin, Daniel C. Fisher

Theses and Dissertations

Over the last two centuries, the discovery and application of catalysts has had a substantial impact on how and what chemicals are produced.Given their broad significance, our group has focused on developing new catalyst systems that are recoverable and reusable, in an attempt to reduce concomitant costs.

Our efforts have centered on constructing a recyclable chiral heterogeneous catalyst capable of effecting asymmetric hydrogenations of olefins with high stereoselectivity. A class of phosphinoimidazoline ligands, developed by researchers at Boehringer-Ingelheim, known as BIPI ligands, have proven efficacious in the asymmetric reduction of alkenes. However, these chiral ligands are homogeneous and coordinated to …

Quantitative Analysis Of Tobacco-Specific Nitrosamines And Their Precursor Alkaloids In Tobacco Extracts, Celeste T. Wilkinson

Theses and Dissertations

Tobacco-specific nitrosamines (TSNA) are carcinogenic constituents derived from alkaloids in tobacco. Researchers are actively exploring several avenues to reduce TSNA levels in tobacco products like moist snuff tobacco. The focus of the research presented within is the quantitative analysis of TSNA in tobacco, specifically N’-nitrosonornicotine (NNN), 4-(methylnitrosamino)-1(3-pyridyl)-1-butanone (NNK), N’-nitrosoanatabine (NAT), and N’-nitrosoanabasine (NAB).

Tobacco alkaloids and nitrosamines in tobacco are currently analyzed by different instrumentation due to orders of magnitude difference in their concentrations, chromatographic separation challenges due to structural similarities, and similar mass fragmentation patterns. An analytical column using silica and 1,2-bis(siloxy)ethane hybrid particles of 1.7 µm size is …

Mathematical Models Of The Inflammatory Response In The Lungs, Sarah B. Minucci

Theses and Dissertations

Inflammation in the lungs can occur for many reasons, from bacterial infections to stretch by mechanical ventilation. In this work we compare and contrast various mathematical models for lung injuries in the categories of acute infection, latent versus active infection, and particulate inhalation. We focus on systems of ordinary differential equations (ODEs), agent-based models (ABMs), and Boolean networks. Each type of model provides different insight into the immune response to damage in the lungs. This knowledge includes a better understanding of the complex dynamics of immune cells, proteins, and cytokines, recommendations for treatment with antibiotics, and a foundation for more …

Nanopore Thermodynamics Via Infrared Laser Heating, Christopher Angevine

Theses and Dissertations

Single molecule nanopore spectroscopy is a label-free method for characterizing a wide variety of water-soluble molecules. Recently there have been efforts to expand nanopore sensing to new areas of study. Forensic investigators require an easy to deploy method to identify an unknown number of contributors in a solution. Currently there is no easily available method to distinguish between a single or multiple contributor solution of DNA before being processed by more advanced analytical techniques which has led to wasted time and resources increasing the backlog of samples waiting to be processed. In this work we present a new nanopore technique …

Synthesis And Characterization Of Metallic Nanoparticles For Catalytic Applications, Sarah Smith

Theses and Dissertations

In recent years, research has focused on reducing the cost of catalysts in a variety of ways including using less expensive materials, improving the synthetic method, and increasing the catalytic activity, recovery, and recyclability. Typically with nanoparticles, the size, shape, composition, and surface coating have an effect on catalytic activity.^1-2 In this work, we focused on reducing the cost of precious metal based catalysts by altering the synthetic methods.

One way to lower the cost of synthesizing precious metal nanoparticles is by debasing the precious metal with a second cheaper more abundant metal. CuPd nanoparticles were synthesized in oleylamine …

Nature Of Bonding In Bimetallic Or Ligated Aluminum Clusters, Cam J. Grover

Theses and Dissertations

In this study, Amsterdam Density Functional software is used to model bimetallic and ligated aluminum clusters. The stability of the bimetallic clusters is well described by the Jellium model, and the nature of bonding between dopants and aluminum in the bimetallic clusters is analyzed using different criteria. We find that sodium tends to bind ionically, while the bonding of magnesium is not so obvious. We also determine that examining the Mulliken population is the most useful parameter in differentiating bonding character. Calculations on ligated aluminum clusters reveal it behaves fundamentally different than the bimetallic clusters studied in the first part. …

Quantitative Analysis And Process Of High Speed Live Cell Interferometry Measurements, Daniel Guest

Theses and Dissertations

The application of auto focus, using an optical beam deflection technique, to existing live cell interferometry measurements was developed and examined. The benefit to relevant experiments, currently being performed, is shown as well as its performance across various magnifications. Enough information is given so that the system can be reproduced to fit any end users needs.

Effect Of Charged Species On The Gradient Properties, Kayesh Ashraf

Theses and Dissertations

Surface chemical gradients are materials that exhibit continuous, gradually varying chemical or physical properties along and across the length of a substrate. As a result, each point on the gradient surface can represent an individual sample. They are broadly classified as chemical and physical gradients depending upon the properties that the gradient exhibits. A physical gradient involves a continuous variation of physical properties such as surface roughness and film porosity on the micrometer scale. Chemical gradients involve a gradual variation of chemical properties such as polarity, acidity and basicity, etc. Such gradients have found various applications in cell adhesion, nanoparticle …

A Novel Synthesis And Subsequent Decyclization Of Iminothiozolidinones: Expansion Of Thiourea Chemistry For Biological Applications, Constance D. Franklin

Theses and Dissertations

Small molecule synthesis has become a valuable tool in the study of biological systems. Biologically active compounds can be designed based on well-characterized endogenous systems or they can be found through the screening of large libraries of small molecules. This work involves the development of a small library of cyclic thiourea-based small molecules by use of an unreported synthetic pathway. Briefly, parent thioureas were cyclized by reaction with bromoacetyl bromide, and one or two isomeric heterocycles were found to form. Further studies indicated that the reaction could be easily manipulated by temperature or solvent to effectively control the product distribution. …

Short-Term Effects Of Nutrients On A Barrier Island Grassland Community, Ashley Moulton

Theses and Dissertations

Increased nutrient availability globally has the potential to affect community functional composition of plants in nutrient limited environments, such as coastal grassland systems. Stability of these systems are threatened worldwide by urbanization, as well as effects of sea level rise and increased frequency and intensity of storms, and atmospheric N deposition, associated with climate change. Annual net primary productivity (ANPP), species composition, and functional traits (community weighted specific leaf area (CWSLA), leaf area index (LAI), growth form and photosynthetic pathway) were measured across four treatments to assess multiple resource limitation of nitrogen (N) and phosphorus (P) and functional community response …

Sol-Gel Chemistry: An Advanced Technique To Produce Macroscopic Nanostructures Of Metal And Semiconductor Colloids, Lamia Nahar

Theses and Dissertations

The fascinating physical properties that arise in materials limited to dimensions of 1-100 nm have gained noteworthy interest from the scientific community. Accordingly, there has been a lot of attention paid to the synthesis of discrete nanoparticles (NPs) and they are being investigated for a range of advanced technologies. Nonetheless, efficient use of nanomaterials in device applications require them to be assembled into solid state macro-structures while retaining their unique, nanoparticulate properties. To date, most commonly investigated assembling techniques include: covalent coupling of NPs surface groups, control evaporation of the solvent to produce ordered supercrystals or non-ordered glassy films, and …

Exploring The Effects Of Different Classroom Environments On The Learning Process. Synthesis Of Thiazole-Linked Porous Organic Polymers For Co2 Separation And Nitro-Aromatics Sensing., Davide D'Urbino

Theses and Dissertations

When attempting to study the learning process of undergraduate chemistry student, the classroom and any interaction that take place within it constitute the social context of interest. By studying how different approaches can foster different classroom environments, it is possible to approach course design from an informed and scientifically sound perspective. Thus, it becomes necessary to identify and quantify the factors that have a positive or negative effect on the classroom environment. Social comparison concerns, comfort levels and self-efficacy have been shown to be social factors that affect each other as well as the learning process and have therefore been …

The Generalized Monotone Incremental Forward Stagewise Method For Modeling Longitudinal, Clustered, And Overdispersed Count Data: Application Predicting Nuclear Bud And Micronuclei Frequencies, Rebecca Lehman

Theses and Dissertations

With the influx of high-dimensional data there is an immediate need for statistical methods that are able to handle situations when the number of predictors greatly exceeds the number of samples. One such area of growth is in examining how environmental exposures to toxins impact the body long term. The cytokinesis-block micronucleus assay can measure the genotoxic effect of exposure as a count outcome. To investigate potential biomarkers, high-throughput assays that assess gene expression and methylation have been developed. It is of interest to identify biomarkers or molecular features that are associated with elevated micronuclei (MN) or nuclear bud (Nbud) …

Theoretical And Experimental Analysis Of Optical Properties Of Defects In Gan:, Ibrahima Castillo Diallo

Theses and Dissertations

Using the Heyd-Scuseria-Ernzherof (HSE06) hybrid functional method along with photoluminescence experimental measurements, we analyze the properties of intrinsic defects such as vacancies, interstitials, antisites, and common complexes. By using configurational coordinate diagrams, we estimate the likelihood of defects to be radiative or non-radiative. Our calculations show that gallium vacancies exhibit a large magnetic moment in the neutral charge state and are most likely non-radiative. We also investigate the correlation between the observed infrared PL bands created in 2.5 MeV electron-irradiated GaN samples and the formation of native defects. It is found that gallium-nitrogen divacancies are possible sources of the broad …

Synthesis, Characterization, And Enhanced Magnetic Properties Of Iron Carbide Nanomaterials, Brent M. Williams

Theses and Dissertations

Permanent magnets are classified as hard magnetic materials with the main purpose of generating flux for applications such as electric motors, turbines, and hard drives. High coercivity, magnetic remanence, and saturation values with high stability are some of the requirements for permanent magnets. Rare-earth magnets including neodymium and samarium based magnets are known to have superior magnetic properties due to their high magnetocrystalline anisotropy. However, due to the price of rare-earth materials development of alternate permanent magnets composed of inexpensive materials is an ongoing process. Previously cobalt carbide (Co_xC) have shown promise as a potential rare-earth free magnet …

A Study Of Sediment Accretion Dynamics In Mature And Restored Tidal Freshwater Forested Wetlands In The James River Watershed Using Surface Elevation Tables And Marker Horizons, Ronaldo Lopez

Theses and Dissertations

Sediment accretion and elevation change in tidal forests, and the corresponding ability of these wetlands to keep pace with sea-level rise (SLR), represent data gaps in our understanding of wetland sustainability. Surface Elevation Tables and marker horizons were installed in three mature tidal forests and a restored tidal marsh, allowing us to measure elevation change, accretion, and subsidence. Additionally, we measured predictor variables to test for their significance in explaining accretion and elevation change rates. Mean accretion at our sites was 11.67 +/- 3.01 mm yr^-1 and mean elevation change was -20.22 +/- 8.10 mm yr^-1, suggesting …

Computational Fluid Dynamics In A Terminal Alveolated Bronchiole Duct With Expanding Walls: Proof-Of-Concept In Openfoam, Jeremy Myers

Theses and Dissertations

Mathematical Biology has found recent success applying Computational Fluid Dynamics (CFD) to model airflow in the human lung. Detailed modeling of flow patterns in the alveoli, where the oxygen-carbon dioxide gas exchange occurs, has provided data that is useful in treating illnesses and designing drug-delivery systems. Unfortunately, many CFD software packages have high licensing fees that are out of reach for independent researchers. This thesis uses three open-source software packages, Gmsh, OpenFOAM, and ParaView, to design a mesh, create a simulation, and visualize the results of an idealized terminal alveolar sac model. This model successfully demonstrates that OpenFOAM can be …

Network Analytics For The Mirna Regulome And Mirna-Disease Interactions, Joseph Jayakar Nalluri

Theses and Dissertations

miRNAs are non-coding RNAs of approx. 22 nucleotides in length that inhibit gene expression at the post-transcriptional level. By virtue of this gene regulation mechanism, miRNAs play a critical role in several biological processes and patho-physiological conditions, including cancers. miRNA behavior is a result of a multi-level complex interaction network involving miRNA-mRNA, TF-miRNA-gene, and miRNA-chemical interactions; hence the precise patterns through which a miRNA regulates a certain disease(s) are still elusive. Herein, I have developed an integrative genomics methods/pipeline to (i) build a miRNA regulomics and data analytics repository, (ii) create/model these interactions into networks and use optimization techniques, motif …

Parametric, Nonparametric And Semiparametric Approaches In Profile Monitoring Of Poisson Data, Sepehr Piri

Theses and Dissertations

Profile monitoring is a relatively new approach in quality control best used when the process data follow a profile (or curve). The majority of previous studies in profile monitoring focused on the parametric modeling of either linear or nonlinear profiles under the assumption of the correct model specification. Our work considers those cases where the parametric model for the family of profiles is unknown or, at least uncertain. Consequently, we consider monitoring Poisson profiles via three methods, a nonparametric (NP) method using penalized splines, a nonparametric (NP) method using wavelets and a semi parametric (SP) procedure that combines both parametric …

Tuning Optimization Software Parameters For Mixed Integer Programming Problems, Toni P. Sorrell

Theses and Dissertations

The tuning of optimization software is of key interest to researchers solving mixed integer programming (MIP) problems. The efficiency of the optimization software can be greatly impacted by the solver’s parameter settings and the structure of the MIP. A designed experiment approach is used to fit a statistical model that would suggest settings of the parameters that provided the largest reduction in the primal integral metric. Tuning exemplars of six and 59 factors (parameters) of optimization software, experimentation takes place on three classes of MIPs: survivable fixed telecommunication network design, a formulation of the support vector machine with the ramp …