Matching Items (74)

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Simulation of Atomic Structure around Defects in Anatase

Description

Titanium dioxide is an essential material under research for energy and environmental applications, chiefly through its photocatalytic properties. These properties allow it to be used for water-splitting, detoxification, and photovoltaics, in addition to its conventional uses in pigmentation and

Titanium dioxide is an essential material under research for energy and environmental applications, chiefly through its photocatalytic properties. These properties allow it to be used for water-splitting, detoxification, and photovoltaics, in addition to its conventional uses in pigmentation and sunscreen. Titanium dioxide exists in several polymorphic structures, of which the most common are rutile and anatase. We focused on anatase for the purposes of this research, due to its promising results for hydrolysis.

Anatase exists often in its reduced form (TiO2-x), enabling it to perform redox reactions through the absorption and release of oxygen into/from the crystal lattice. These processes result in structural changes, induced by defects in the material, which can theoretically be observed using advanced characterization methods. In situ electron microscopy is one of such methods, and can provide a window into these structural changes. However, in order to interpret the structural evolution caused by defects in materials, it is often necessary and pertinent to use atomistic simulations to compare the experimental images with models.

In this thesis project, we modeled the defect structures in anatase, around oxygen vacancies and at surfaces, using molecular dynamics, benchmarked with density functional theory. Using a “reactive” forcefield designed for the simulation of interactions between anatase and water that can model and treat bonding through the use of bond orders, different vacancy structures were analyzed and simulated. To compare these theoretical, generated models with experimental data, the “multislice approach” to TEM image simulation was used. We investigated a series of different vacancy configurations and surfaces and generated fingerprints for comparison with TEM experiments. This comparison demonstrated a proof of concept for a technique suggesting the possibility for the identification of oxygen vacancy structures directly from TEM images. This research aims to improve our atomic-level understanding of oxide materials, by providing a methodology for the analysis of vacancy formation from very subtle phenomena in TEM images.

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2019-05

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Development of Nanozymes from 2D Materials for Optical Detection of Neurotransmitters

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This paper discusses the possibility of utilizing 2D molybdenum disulfide (MoS2) as a nanozyme to detect dopamine colorimetric assays, first by detecting color change in liquid solutions due to oxidation and then second on paper-based assays. MoS2 samples dispersed in

This paper discusses the possibility of utilizing 2D molybdenum disulfide (MoS2) as a nanozyme to detect dopamine colorimetric assays, first by detecting color change in liquid solutions due to oxidation and then second on paper-based assays. MoS2 samples dispersed in methylcellulose (MC) solution were prepared using liquid-phase exfoliation through sonication. The dopamine (DOPA) and hydrogen peroxide (H¬¬2O2) solutions were prepared separately in specific concentrations. The solutions were mixed in a well plate and colorimetric results were analyzed by a plate reader, revealing a quantitative relationship between dopamine concentration and absorbance. Subsequent testing was conducted using paper assays, where combined solutions of DOPA and H2O2 were dropped onto paper with printed wax wells that contained dried MoS2. An analysis of the color change was conducted using a smartphone application called Color Grab to detect the red, green, and blue (RGB) values. Plotting the RGB results across the dopamine concentrations revealed a positively correlated relationship between the two factors, suggesting that a predictive model could be developed to predict dopamine concentrations based on measured colorimetric values.

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2019-05

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The Effect of Cu3Au Parent Phase Crystallography on Nanoporous Gold Morphology

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In this research, the effect of the crystal structure of the parent phase on the morphology of nanoporous gold is explored. Specifically, Cu-Au alloys are studied. For this experiment, Cu0.75Au0.25 is heat treated to achieve an ordered phase Cu3Au and

In this research, the effect of the crystal structure of the parent phase on the morphology of nanoporous gold is explored. Specifically, Cu-Au alloys are studied. For this experiment, Cu0.75Au0.25 is heat treated to achieve an ordered phase Cu3Au and a disordered random solid solution, face centered cubic, Cu0.75Au0.25 phase, which are then dealloyed to form nanoporous gold (NPG). Using a morphology digital image analysis software called AQUAMI, SEM images of the NPG morphology were characterized to collect data on the ligament length, ligament diameter, porosity size, etc. of the samples. It was determined that the NPG formed from the ordered parent phase had an average ligament diameter that was 10 nm larger than the NPG formed from the disordered parent phase. This may be due to the ordered crystal structure allowing for faster gold diffusion and coarsening resulting in an increased average ligament size. Further future work is needed in order to obtain further evidence to support this hypothesis.

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2019-05

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Separation of Gases From Biomass

Description

The solid municipal waste contains approximately 60% of organic matter and after varying temperature, pressure and residence time as factors, the temperature influenced the yield at least twice more than the residence time. The pressure had the least effect on

The solid municipal waste contains approximately 60% of organic matter and after varying temperature, pressure and residence time as factors, the temperature influenced the yield at least twice more than the residence time. The pressure had the least effect on the production of the syngas. Different types of hydrogen separation were explored ranging from pressure swing adsorption (PSA) to water splitting, factional/cryogenic method and then hydrogen selective membranes. The membranes were found to be more cost efficient, and easily accessible and fabricated and produced purer hydrogen gas. The different membranes were explored, and their different characteristics were explored, and a decision matrix showed that the polymeric membrane was 1.37 time better than microporous membrane and 1.54 times better than dense metal membrane.

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2019-05

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The Social and Political Consequences of Autonomous Vehicles

Description

When, in 1958, Disney aired a program titled “Magic Highway USA” featuring autonomous vehicles directed by punch-cards, few would have predicted touchscreen reprogrammable devices. None could have foreseen a battery powered car capable of fully autonomous operation and a zero

When, in 1958, Disney aired a program titled “Magic Highway USA” featuring autonomous vehicles directed by punch-cards, few would have predicted touchscreen reprogrammable devices. None could have foreseen a battery powered car capable of fully autonomous operation and a zero to sixty mph acceleration in 1.9 seconds. The 21st century has proven to be one of exponential technological advancement and stunning innovation, with few case studies more obvious than that of the progression of autonomous vehicle (AV) technology. Advances in transportation technology and robotics have, throughout history, pointed to the eventual development of fully autonomous vehicles; however, it is only within the last 10 years that innovation has met determination to leapfrog AV development to its current state. As this technology has developed, society has begun to realize its extensive social implications, both positive and negative, from extending mobility to the impaired to reducing the need to fill jobs in the transportation industry. With progress comes new challenges and as planners strive to get ahead of the pace of AV innovation, it is becoming increasingly apparent that questions of data security, privacy, regulation, and liability must be quickly addressed. Some also question the economic feasibility of AV and suggest that, unless new economic models are developed around the transportation industry, there is a significant risk of increased societal strain as a result of digital and economic inequality. As a consequence, industry, academia, and policy have all emerged to direct, manage, and govern this new and exciting space. Autonomous vehicles promise to move the world into a new era of almost limitless potential but only if society, industry, and policy are capable of moving with it.

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2019-05

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2D or Not To Be: The Story and Science of Graphene

Description

The story of graphene truly began in what was simply a stub in the journal Physical Review not two years after the end of World War II. In 1947, McGill University physicist P.R. Wallace authored “The Band Theory of Graphite”

The story of graphene truly began in what was simply a stub in the journal Physical Review not two years after the end of World War II. In 1947, McGill University physicist P.R. Wallace authored “The Band Theory of Graphite” and attempted to develop a foundation on which the structure-property relationship of graphite could be explored; he calculates the number of free electrons and conductivity of what he describes as “a single hexagonal layer” and “suppos[es] that conduction takes place only in layers” in bulk graphite to predict wave functions, energies at specific atomic sites in the hexagonal lattice, and energy contours using a tight binding approximation for a hypothesized version of what we now call ‘armchair-style’ graphene. While Wallace was the first to explore the band structure and Brillouin Zones of single-layer graphite, the concept of two-dimensional materials was not new. In fact, for years, it was dismissed as a thermodynamic impossibility.

Everything seemed poised against any proposed physical and experimental stability of a structure like graphene. “Thermodynamically impossible”– a not uncommon shutdown to proposed novel physical or chemical concepts– was once used to describe the entire field of proposed two-dimensional crystals functioning separately from a three-dimensional base or crystalline structure. Rudolf Peierls and Lev Davoidovich Landau, both very accomplished physicists respectively known for the Manhattan Project and for developing a mathematical theory of helium superfluidity, rejected the possibility of isolated monolayer to few-layered crystal lattices. Their reasoning was that diverging thermodynamic-based crystal lattice fluctuations would render the material unstable regardless of controlled temperature. This logic is flawed, but not necessarily inaccurate– diamond, for instance, is thermodynamically metastable at room temperature and pressure in that there exists a slow (i.e. slow on the scale of millions of years) but continuous transformation to graphite. However, this logic was used to support an explanation of thermodynamic impossibility that was provided for graphene’s lack of isolation as late as 1979 by Cornell solid-state physicist Nathaniel David Mermin. These physicists’ claims had clear and consistent grounding in experimental data: as thin films become thinner, there exists a trend of a decreasing melting temperature and increasing instability that renders the films into islands at somewhere around ten to twenty atomic layers. This is driven by the thermodynamically-favorable minimization of surface energy.

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2018-05

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Characterization of Glass Beads: Flowability and Angle of Repose

Description

Characterization of particulate process and product design is a difficult field because of the unique bulk properties and behaviors of particles that differ from gasses and liquids. The purpose of this research is to develop an equation to relate the

Characterization of particulate process and product design is a difficult field because of the unique bulk properties and behaviors of particles that differ from gasses and liquids. The purpose of this research is to develop an equation to relate the angle of repose and flowability, the ability of the particle to flow as it pertains to particulate processes and product design. This research is important in multiple industries such as pharmaceuticals and food processes.

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2019-05

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Composite Bricks from Fungus Mycelium and Nanomaterials for Sustainable Applications

Description

Plastics make up a large proportion of solid waste that ends up in landfills and pollute ecosystems, and do not readily decompose. Composites from fungus mycelium are a recent and promising alternative to replace plastics. Mycelium is the root-like fibers

Plastics make up a large proportion of solid waste that ends up in landfills and pollute ecosystems, and do not readily decompose. Composites from fungus mycelium are a recent and promising alternative to replace plastics. Mycelium is the root-like fibers from fungi that grow underground. When fed with woody biomass, the mycelium becomes a dense mass. From there, the mycelium is placed in mold to take its shape and grow. Once the growth process is done, the mycelium is baked to end the growth, thus making a mycelium brick. The woody biomass fed into the mycelium can include materials such as sawdust and pistachio shells, which are all cheap feedstock. In comparison to plastics, mycelium bricks are mostly biodegradable and eco-friendly. Mycelium bricks are resistant to water, fire, and mold and are also lightweight, sustainable, and affordable. Mycelium based materials are a viable option to replace less eco-friendly materials. This project aims to explore growth factors of mycelium and incorporate nanomaterials into mycelium bricks to achieve strong and sustainable materials, specifically for packaging materials. The purpose of integrating nanomaterials into mycelium bricks is to add further functionality such as conductivity, and to enhance properties such as mechanical strength.

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2019-05

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Tuning the Hydrophilicity of Electrospun Membranes for Pretreatment in Water Filtration

Description

Obtaining access to clean water is a global problem that is becoming more important with increasing population and advancing technology. Desalination through reverse osmosis (RO) is a promising technology takes advantage of the global supply of saline water to augment

Obtaining access to clean water is a global problem that is becoming more important with increasing population and advancing technology. Desalination through reverse osmosis (RO) is a promising technology takes advantage of the global supply of saline water to augment its limited freshwater reservoirs. To increase RO membrane performance, the feedwater is pretreated to take any excess pollutants out before the desalination. These pretreatment membranes are susceptible to fouling, which reduces efficiency and drives up costs of the overall process. Increasing the hydrophilicity of these membranes would reduce fouling, and electrospinning is a production method of pretreatment membranes with the capability to control hydrophilicity. This work explores how the composition of electrospun fibrous membranes containing blends of hydrophilic and hydrophobic polymers affects membrane characteristics such as wettability as well as filtration performance. Nonwoven, nanoscale membranes were prepared using electrospinning with a targeted application of pretreatment in water filtration. Using a rotating collector, electrospun mats of hydrophobic poly(vinyl chloride) (PVC) and hydrophilic poly(vinyl alcohol) (PVA) were simultaneously deposited from separate polymer solutions, and their polymer compositions were then characterized using Fourier Transform Infrared (FTIR) spectra. The data did not reveal a reliable correlation established between experimental control variables like flow rate and membrane composition. However, when the membranes' hydrophilicity was analyzed using static water contact angle measurements, a trend between PVA content and hydrophilicity was seen. This shows that the hypothesis of increasing PVA content to increase hydrophilicity is reliable, but with the current experimental design the PVA content is not controllable. Therefore, the primary future work is making a new experimental setup that will be able to better control membrane composition. Filtration studies to test for fouling and size exclusion will be performed once this control is obtained.

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2018-12

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Anisotropic Effects on the Mechanical Properties of Additively Manufactured Plastics

Description

This study analyzes mechanical properties of additively manufactured plastic materials produced in a conventional 3D printer. This topic has generally been studied in controlled scenarios, and this study aims to reflect the properties seen by consumers. Layered prints are inherently

This study analyzes mechanical properties of additively manufactured plastic materials produced in a conventional 3D printer. This topic has generally been studied in controlled scenarios, and this study aims to reflect the properties seen by consumers. Layered prints are inherently anisotropic due to the direction of the layers and associated weaknesses or stress concentrators. Thus, the ultimate strength and elastic modulus of plastic specimens produced using default settings are compared based on print orientation angle, and trends are observed. When a specimen is parallel to the build plate, it tends to have ultimate strength and elastic modulus near the published bulk values of 13.2MPa and 404-710MPa, but these values tend to decrease as the print angle increases.

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2018-05