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Full-Text Articles in Physical Sciences and Mathematics

Eruption Evolution Of West Mata Volcano, Ne Lau Basin Using Hydroacoustic And Video Data, Mikkel Shanice Louis Jan 2022

Eruption Evolution Of West Mata Volcano, Ne Lau Basin Using Hydroacoustic And Video Data, Mikkel Shanice Louis

WWU Graduate School Collection

West Mata Volcano located in the NE Lau Basin is the site of the deepest observed submarine volcanic eruption, 1,200 meters below sea level. In May 2009, a research cruise collected video data of two eruptive vents showcasing different eruption styles. During the same research cruise, a BprobeTM portable hydrophone was deployed at the summit of West Mata and collected data that coincides with video recorded at the vents during ROV dives. These data sets were correlated to better understand the spectral signatures associated with the two eruptive vents. Both vents were near the summit, about 50 meters apart, …


Tire-Wear-Particle Leachate Toxicity To Americamysis Bahia: Analysis Of Sublethal And Molecular Effects, Karrin Leazer Jan 2022

Tire-Wear-Particle Leachate Toxicity To Americamysis Bahia: Analysis Of Sublethal And Molecular Effects, Karrin Leazer

WWU Graduate School Collection

Tire-wear particles (TWPs) are considered among the largest contributors of microplastics to the environment. They are subject to break-down due to environmental weathering, which allows for potentially toxic chemicals to be released from and sorbed onto the particles. In this study, leachate generated from “weathered” and “un-weathered” TWPs were used for sublethal toxicity tests with Americamysis bahia. Organisms were exposed for 2, 4, and 6 days and the effects endpoints included changes in respiration rate and molecular responses (i.e., changes in the abundance of transcripts after 4 days of exposure). A threshold for stimulated respiration rate was detected for weathered …


Bioaccumulation Of Metals In Whatcom County Estuaries By Native Tidal Plants, Margaret Critchlow Jan 2022

Bioaccumulation Of Metals In Whatcom County Estuaries By Native Tidal Plants, Margaret Critchlow

WWU Graduate School Collection

Estuaries are unique environments which provide many needed ecosystem services, but are threatened by anthropogenic activities. Contamination with metals represents a significant concern, as even small amounts can persist in the soil and affect biological functions. Phytoremediation, or the use of plants to take up contaminants from the soil, is one possible solution. There is a lack of research on estuarine phytoremediators native to the Pacific Northwest, as well as the ultimate fate of these metals following plant senescence. In this study, we evaluated the total metal concentration at three Whatcom County, WA estuaries and sampled four native plant species …


The Effects Of Ocean Acidification And Temperature Rise On The Thermal Tolerance And Critical Thermal Limit Of Pacific Herring (Clupea Pallasii), Nicole R. Singh Jan 2022

The Effects Of Ocean Acidification And Temperature Rise On The Thermal Tolerance And Critical Thermal Limit Of Pacific Herring (Clupea Pallasii), Nicole R. Singh

WWU Graduate School Collection

Anthropogenic climate change, including the interactive effects of ocean acidification and temperature rise, is projected to affect marine ecosystems by challenging the environmental tolerance limits of individual species. Such impacts have been documented in a handful of marine fishes, including major physiological effects experienced in early-life stages of Pacific herring, an important forage and commercial fish species widely distributed in coastal systems across the North Pacific. In this study, we investigated the effects of temperatures between 10- 16°C and two pCO2 levels (ambient and high pCO2) on hatching and survival of Pacific herring. Survival after acute temperature exposure was assessed …


Transport Mechanisms Of Nitrate On The Washington Shelf, Liesl G. Danyluk Jan 2022

Transport Mechanisms Of Nitrate On The Washington Shelf, Liesl G. Danyluk

WWU Graduate School Collection

Nutrient supply is a fundamental driver of primary productivity, and often a limiting factor for organism growth in both open-ocean and coastal systems. Continental shelves are locations of high primary productivity in the world’s oceans because of high nutrient supply. Understanding the dominant transport mechanisms of nutrients in these locations is paramount to understanding patterns in primary productivity. While there have been extensive studies of nutrient transport and productivity on the Pacific Northwestern coast of the US (Davis et al., 2014, Siedlecki et al., 2015, Ware and Thomson, 2005, Banas et al., 2009), there is renewed interest in understanding these …


Soil Mesofauna And Microbial Community Response To Mixed Biochar And Compost Application In A Skagit Silt Loam, Jameson Goff Jan 2022

Soil Mesofauna And Microbial Community Response To Mixed Biochar And Compost Application In A Skagit Silt Loam, Jameson Goff

WWU Graduate School Collection

I sampled Skagit silt loam soils from a field trial at the WSU NWREC where biochar and compost were added to potato crops in late spring pre-planting. Soil mesofauna were sampled at mid and late-summer, while soil microbes were sampled at late summer exclusively. Soil treatments included mixed biochar and compost, compost-only, and an unamended control. Mesofauna were extracted with Berlese funnels and sorted to functional groups. F:B ratios and total microbial C were determined using microbiometer test kits. To test whether biochar and compost induced changes to soil mesofauna communities, I used permutational ANOVA. Differences in F:B ratios and …


Ecological Risk Assessment Of Tire Wear Particles In The San Francisco Bay Using A Bayesian Network Relative Risk Model, Emma E. Sharpe Jan 2022

Ecological Risk Assessment Of Tire Wear Particles In The San Francisco Bay Using A Bayesian Network Relative Risk Model, Emma E. Sharpe

WWU Graduate School Collection

Here we present an ecological risk assessment for a specific type of microplastic in the San Francisco Bay. There has been an increased interest in understanding and managing the impacts that microplastics may have on ecological systems because recent studies have shown that plastic particles are widespread in the environment and that exposure to these particles has toxicological effects. Until now, an ecological risk assessment for microplastics that meets the current standards for risk assessment, has not been completed. This study lays the groundwork for future ecological risk assessments of microplastics and identifies key uncertainties that need to be addressed. …


Living In Pele's Workshop: Using Community-Informed Planning To Address Housing Needs In Puna, Hawai'i, Taylor Webb Jan 2022

Living In Pele's Workshop: Using Community-Informed Planning To Address Housing Needs In Puna, Hawai'i, Taylor Webb

WWU Graduate School Collection

The purpose of this research project is to understand the ways in which the current land use regulations in Puna, Hawai’i have impacted accessibility to a variety of affordable housing forms. The 2018 Kīlauea eruption and COVID-19 pandemic have exacerbated issues in the community that were already prevalent in the area including rising housing costs, lack of housing options, and insufficient infrastructure and access to essential services. As more people continue to move into the Puna District, these issues are becoming intensified. With these complexities in mind, I utilized a mixed-method research approach to study both the physical and social …


Species Distribution And Abundance Of Bering Sea Tunicates With Implications For Coastal Food Security, Meghan Bugaj Jan 2022

Species Distribution And Abundance Of Bering Sea Tunicates With Implications For Coastal Food Security, Meghan Bugaj

WWU Graduate School Collection

The use of sessile macroinvertebrates as leading indicators of change in marine ecosystems makes them potentially valuable as a management tool for predicting habitat suitability for more mobile, commercially important fishes. In addition to potential use as an ecosystem indicator in fisheries management, tunicates are used as a food resource by some Alaska Native communities. Variability in abundance and distribution, driven by changing physical conditions in the Bering Sea, could impact food security for these communities. I used fishery-independent NOAA survey data from the Eastern Bering Sea summer surveys from 1987 to 2019 to examine abundance and distribution of several …


Modeling 21st Century Peak Streamflows In The Stillaguamish Watershed Using Dynamically Downscaled General Circulation Model Projections, James Marcell Robinson Jan 2022

Modeling 21st Century Peak Streamflows In The Stillaguamish Watershed Using Dynamically Downscaled General Circulation Model Projections, James Marcell Robinson

WWU Graduate School Collection

Climate change is projected to increase river flooding in the Puget Sound region of Washington State by reducing snowpack and yielding more intense storm events. Pairing meteorological forcings from general circulation models (GCMs) with a physically based hydrologic model is a robust method of assessing watershed response to projected climate. Before GCM forcings can be applied to regional hydrologic models, some form of downscaling or regionalization is required. Dynamical downscaling is a means of incorporating mesoscale atmospheric processes within GCM-informed boundary conditions. Here I apply climate projections, dynamically downscaled using the Weather Research and Forecasting model (WRF), to the Stillaguamish …


A Mastcam Multispectral Investigation Of Rock Variability In Gale Crater, Mars: Implications For Alteration In The Clay-Sulfate Transition Of Mount Sharp, Alivia Eng Jan 2022

A Mastcam Multispectral Investigation Of Rock Variability In Gale Crater, Mars: Implications For Alteration In The Clay-Sulfate Transition Of Mount Sharp, Alivia Eng

WWU Graduate School Collection

The Mars Science Laboratory Curiosity rover has explored over 650 m of strata since landing in 2012. After leaving Vera Rubin Ridge (VRR), the rover traversed though the phyllosilicate-rich region, Glen Torridon, and the Mg-sulfate-bearing strata that lies above it, with excursions onto the Greenheugh Pediment and Amapari Marker Band. These unique stratigraphic units were investigated using Curiosity's instrument suite which includes the Mast Camera (Mastcam) pair of multispectral imagers. Mastcam’s narrowband filters are sensitive to iron-bearing phases and some hydrated minerals. We used Mastcam spectra, in combination with chemical data from Curiosity’s CheMin, APXS and ChemCam instruments, to assess …


Methane Emissions In Port Susan Bay: The Missing Link In Carbon Accounting, Rachel S. Yonemura Jan 2022

Methane Emissions In Port Susan Bay: The Missing Link In Carbon Accounting, Rachel S. Yonemura

WWU Graduate School Collection

Coastal wetlands have the ability to sequester large amounts of “blue carbon” in sediments that would otherwise act as a harmful greenhouse gas in the atmosphere. The recently restored marsh in Port Susan Bay, Washington sequesters 231gC m-2 yr-1 and accretes 2.75cm of sediment per year. While this restored marsh stores nearly twice as much carbon as the nearby natural marsh, it can also emit methane, a potent greenhouse gas that has the potential to outweigh the benefits of carbon storage. It is critical to measure these emissions to determine if this site is a net source or …


Nickel Phosphide Photothermal Catalyst Development For Co2-Derived Solar Fuels, Hannah K. Hennig Jan 2022

Nickel Phosphide Photothermal Catalyst Development For Co2-Derived Solar Fuels, Hannah K. Hennig

WWU Graduate School Collection

Converting CO2 to CO via the photocatalyzed reverse water gas shift (RWGS) reaction satisfies a critical step in the production of C1 solar fuels (e.g., CH4, CH3OH) and longer hydrocarbons via the Fischer-Tropsch process. Oxide-supported nickel phosphides (NixPy) are an emerging class of photocatalysts with a number of accessible crystalline phases. Additionally, the broad-spectrum absorption of NixPy materials affords photo-induced local heating to drive catalytic processes at mild operating temperatures. In the current project, NixPy with different P/Ni molar ratios were investigated as RWGS catalysts on two types of support materials: 1) silica (SiO2) as a relatively inert support, and …


Responses Of The Symbiotic Sea Anemone Anthopleura Elegantissima To Microplastics, Robert Beck Jan 2022

Responses Of The Symbiotic Sea Anemone Anthopleura Elegantissima To Microplastics, Robert Beck

WWU Graduate School Collection

The Salish Sea, a large and complex fjord estuary, receives waters impacted by a watershed that includes 8 million people aggregated in several large urban and industrial centers. Microplastics, defined as plastic particles less than 5 mm in their largest dimension, are transported from this watershed into the Salish Sea where they are easily ingested by filter feeders, herbivores and predators. To measure effects of microplastics on one common and important intertidal species, we exposed the sea anemone Anthopleura elegantissima to polyester microfibers at concentrations of 0, 0.01, or 0.1 g/L in the laboratory and measured the responses of the …


Using Frog Embryo Teratogenesis Assay-Xenopus Laevis (Fetax) To Study Metals And Temperature As Multiple Stressors In Cascades Frog (Rana Cascadae), Adam Turner (Cockrill) Crispin Jan 2022

Using Frog Embryo Teratogenesis Assay-Xenopus Laevis (Fetax) To Study Metals And Temperature As Multiple Stressors In Cascades Frog (Rana Cascadae), Adam Turner (Cockrill) Crispin

WWU Graduate School Collection

Amphibian populations have been declining globally since at least the 1970s. In the western United States, disappearances have resulted in significant range contractions due to habitat loss, climate change, predation by non-native species, pesticide use, and disease, most recently by the fungal pathogen, Batrachochytrium dendrobatidis. Several recent studies have addressed amphibian population declines due to climate change, yet few studies have examined the interacting effects of climate change and metal contaminants as they relate to amphibians. Risks may be especially pronounced in amphibians that reside in high-alpine aquatic ecosystems, such as the Cascades frog (Rana cascadae), which may be affected …


Avian And Shallow Water Community Response To Pacific Herring (Clupea Pallasii) Spawn Events, Heidi Stewart Jan 2022

Avian And Shallow Water Community Response To Pacific Herring (Clupea Pallasii) Spawn Events, Heidi Stewart

WWU Graduate School Collection

Pacific Herring play a critical role in the food web of the Salish Sea. The Cherry Point stock, centered 30 miles north of Bellingham Bay, has declined roughly 97% since the 1970s. This massive decline is a point of concern for environmental and fishery managers and has led to research into both the initial decline and the stock’s inability to recover. One key data gap in need of research is whether the Cherry Point herring stock is experiencing increased predation from the nearshore fish, bird, and invertebrate community due to its unique late spawn timing and spawning behavior. To that …


The Photochemical Evolution Of Dissolved Black Carbon In Snow: A Case Study From The North Cascades, Molly Peek Jan 2022

The Photochemical Evolution Of Dissolved Black Carbon In Snow: A Case Study From The North Cascades, Molly Peek

WWU Graduate School Collection

Black carbon (BC) is partially combusted organic material from natural and anthropogenic sources, and is a highly effective driver of melt in the cryosphere. BC has been found in both populated and remote areas around the globe. This study follows the evolution of UV-exposed dissolved BC (DBC) in the cryosphere using the Benzenepolycarboxylic Acid (BPCA) markers B4CA, B5CA, and B6CA. Samples were collected from Mount Baker, Washington, and from both an in situ field study and a controlled photodegradation study, both using natural and anthropogenic BC standards. Both natural and experimental samples had a dominance of B5CA relative to other …


To Erupt Or Not To Erupt? That Is The Question: Extremely High Levels Of Background Seismicity And Lack Of Eruptivity From 2003-2019 At Gareloi Volcano, Aleutian Islands, Alaska, Kiana Tamarie Harris Jan 2022

To Erupt Or Not To Erupt? That Is The Question: Extremely High Levels Of Background Seismicity And Lack Of Eruptivity From 2003-2019 At Gareloi Volcano, Aleutian Islands, Alaska, Kiana Tamarie Harris

WWU Graduate School Collection

Mount Gareloi, one of the westernmost volcanoes in the Aleutian arc, has not erupted since 1989, yet it continuously exhibits extremely high levels of background seismicity. Hundreds of volcanic earthquakes are recorded per day on the island since seismometer installation in 2003. I analyzed and classified seismic data collected from 2003-2019 to explore the geophysical processes causing this consistent seismicity with no subsequent eruptive activity. Analysis of waveform and corresponding spectra indicate the vast majority of Gareloi earthquakes are characterized by frequencies between 1 and 5 Hz, which are typical of long-period (LP) events, and these events are particularly dominant …


Glacier Peak And The Chocolate Factory: Recurring Debris Flows From The Eastern Flank Of Glacier Peak Stratovolcano, North Cascades, Washington State, Usa, Edward M. Fordham Jan 2022

Glacier Peak And The Chocolate Factory: Recurring Debris Flows From The Eastern Flank Of Glacier Peak Stratovolcano, North Cascades, Washington State, Usa, Edward M. Fordham

WWU Graduate School Collection

Alpine mass wasting events can have wide ranging impacts that extend past their headwater origins reaching down to lowland population centers. The Suiattle River, which drains the eastern flank of Glacier Peak in the North Cascades of Washington State, is a dominant contributor of suspended sediment in the region. Normalized for drainage area, the Suiattle River supplies more suspended sediment than nearly any other river in the region and more than twice as much as the White Chuck River, which drains the western flank of the volcano. Despite its known importance to the regional sediment budget, the specific geomorphic drivers …


Assessing The Use Of The California Sea Cucumber (Apostichopus Californicus) Within Integrated Multitrophic Aquaculture (Imta), Casey Pruitt Jan 2022

Assessing The Use Of The California Sea Cucumber (Apostichopus Californicus) Within Integrated Multitrophic Aquaculture (Imta), Casey Pruitt

WWU Graduate School Collection

There has been recent interest in Washington State, USA in the culture of the California sea cucumber (Apostichopus californicus) for both wild-stock enhancement and as an aquaculture resource. The species is a good candidate for Integrated Multi-Trophic Aquaculture (IMTA), where the animals are supported entirely on the excess organic biodeposits from existing floating aquaculture operations (e.g., bivalves or finfish). In IMTA, excess nutrients and organic materials from higher-trophic-level organisms are taken up by lower-trophic-level species, providing both environmental benefits and secondary products for sale. Unfortunately, a reliable longterm tagging and tracking method is not currently known for A. …


Structural Characterization Of Factor Viii-Inhibitor Complexes And Factor Viii Lipid Binding Mechanics, Corbin Mitchell Jan 2022

Structural Characterization Of Factor Viii-Inhibitor Complexes And Factor Viii Lipid Binding Mechanics, Corbin Mitchell

WWU Graduate School Collection

Blood coagulation factor VIII (FVIII) is a crucial protein cofactor within the blood coagulation cascade and facilitates the proteolytic activation of factor X by activated factor IX. During coagulation FVIII is activated and binds, via its C1 and C2 domains, to activated platelet membranes coordinated by interactions with exposed phosphatidylserine on the membrane surface. A deficiency of functional FVIII within a patient's bloodstream leads to the blood disorder hemophilia A, which results in prolonged bleeding episodes. Current treatment for hemophilia A relies on FVIII replacement therapy via the injection of exogenous FVIII. The main complication which arises from FVIII replacement …


The Effect Of Large Woody Debris, Direct Seeding, And Distance From The Forest Edge On Species Composition On Novel Terraces Following Dam Removal On The Elwha River, Wa., Sara J. Cendejas-Zarelli Jan 2021

The Effect Of Large Woody Debris, Direct Seeding, And Distance From The Forest Edge On Species Composition On Novel Terraces Following Dam Removal On The Elwha River, Wa., Sara J. Cendejas-Zarelli

WWU Graduate School Collection

The removal of two dams on the Elwha River, Washington, exposed over 300 hectares of reservoir sediments and created primary successional habitats that posed challenges to revegetation efforts. In order to meet Elwha restoration goals, coarse sediment deposits would require revegetation methods aimed at quickly restoring native vegetation while deterring exotic species invasions. I examined the effect of two restoration treatments—large woody debris translocations and native seed enhancements—on plant species composition on novel terraces in the former Lake Mills reservoir four years after dam removal. I sampled vegetation in seeded and unseeded treatment areas with and without large woody debris. …


Grain Size Variability Spanning The Paleocene-Eocene Thermal Maximum In Laramide Basins: Reconstructing Paleoslopes And Overbank Erodibility, Delaney Todd Jan 2021

Grain Size Variability Spanning The Paleocene-Eocene Thermal Maximum In Laramide Basins: Reconstructing Paleoslopes And Overbank Erodibility, Delaney Todd

WWU Graduate School Collection

The Paleocene-Eocene Thermal Maximum (PETM) is an extensively studied global warming event occurring approximately 56 Ma and lasting around 200 kyr. Marked by a negative 13C excursion from a massive influx of CO2 to the atmosphere, the PETM caused environmental alterations including increases in global temperature, changes in hydrology and ocean chemistry, and floral and faunal overturns. Evidence of these alterations during the PETM is found within both marine and continental basins. During the early Paleogene, the Laramide Orogeny formed a series of nonmarine basins within the Western Interior of the United States. Three of these basins, the …


Lidar-Based Riparian Forest Assessment Of The Nooksack River, Washington, Julia Tatum Jan 2021

Lidar-Based Riparian Forest Assessment Of The Nooksack River, Washington, Julia Tatum

WWU Graduate School Collection

This paper addresses two applications of lidar remote sensing: an area-based watershed-scale analysis of forest structure used to prioritize riparian restoration projects for salmon, and an individual-tree-based analysis for tree species classification. Salmon conservation is extremely important in the Pacific Northwest, but restoration efforts have been hampered by insufficient data on riparian stand conditions. I used lidar to map riparian stand structure and composition along the Nooksack River, Washington, and developed a restoration priority model based on six factors: riparian stand conditions, shade potential, cause of riparian impairment, susceptibility to climate change, position in the watershed, and proximity to intact …


Extension Of Restricted Open-Shell Kohn-Sham Methodology To A Density-Functional Tight-Binding Framework, Reuben Szabo Jan 2021

Extension Of Restricted Open-Shell Kohn-Sham Methodology To A Density-Functional Tight-Binding Framework, Reuben Szabo

WWU Graduate School Collection

The restricted open-shell Kohn-Sham (ROKS) approach for singlet excited states provides some advantages over the ∆-self-consistent-field (∆SCF) method, requiring only a single SCF procedure and avoiding the problem of variational collapse. While ROKS is a powerful tool for DFT, its application to density functional tight-binding (DFTB) could offer significant improvements in time complexity when compared to DFT, enabling excited-state simulations of extended molecular systems on longer timescales than ROKS. In this work we discuss the implementation of an RO-DFTB approach in the DFTB+ package, as well as its suitability for the study of organic dyes and photoactive compounds. For benchmarking, …


How Science Policies Influence Ecological User-Engaged Research In Brazil And Peru?, Aline C. De Oliveira Machado Prata Jan 2021

How Science Policies Influence Ecological User-Engaged Research In Brazil And Peru?, Aline C. De Oliveira Machado Prata

WWU Graduate School Collection

As a growing body of literature suggests, to resolve current complex socioenvironmental problems such as climate change, deforestation, and the health crises unraveled by Covid-19 pandemic, requires scientific engagement across disciplines and beyond academia. Through the analysis of written policy documents and 70 semi-structured interviews with researchers in Brazil and Peru, this thesis investigates the Brazilian and Peruvian S&T governance models and policies, looking specifically at academic publication rewards, incentives and requirements, how ecologists and environmental researchers interact with such policies and whether they impact researchers’ ability to do engaged work.

While Peru has just started the process of accrediting …


Partner Preference In The Intertidal: Possible Benefits Of Ocean Acidification To Sea Anemone-Algal Symbiosis, Natalie Coleman Jan 2021

Partner Preference In The Intertidal: Possible Benefits Of Ocean Acidification To Sea Anemone-Algal Symbiosis, Natalie Coleman

WWU Graduate School Collection

Ocean acidification (OA) threatens many marine species and is projected to become more severe over the next 50 years. Areas of the Salish Sea and Puget Sound that experience seasonal upwelling of low pH water are particularly susceptible to even lower pH conditions. While ocean acidification literature often describes negative impacts to calcifying organisms, including economically important shellfish, and zooplankton, not all marine species appear to be threatened by OA. Photosynthesizing organisms, in particular, may benefit from increased levels of CO2.

The aggregating anemone (Anthopleura elegantissima), a common intertidal organism throughout the northeast Pacific, hosts two …


Organic Crystal Nucleation In Ultrathin Liquid Films: Applications Of Computational And Experimental Methods For The Exploration Of Dynamic Spatial Relationships And Controlled Growth, Haley Doran Jan 2021

Organic Crystal Nucleation In Ultrathin Liquid Films: Applications Of Computational And Experimental Methods For The Exploration Of Dynamic Spatial Relationships And Controlled Growth, Haley Doran

WWU Graduate School Collection

The advancement of semiconducting materials is paramount to the future of electronics. Organic semiconducting materials are of particular interest due to their significantly lower processing cost compared to traditional inorganic semiconducting materials, such as silicon. However, the present toolkit for solution-based controlled growth of polycrystalline thin films is lacking. Therefore, the purpose of this research is to build such a toolkit, wherein tunable parameter relationships of organic thin-film growth are evaluated and compared both experimentally and computationally. A multi-scale model has been developed, which combines mean field rate equations with a self-consistent treatment of the critical stable monomer cluster size, …


Demystifying Denitrification: Coordination Complexes Give Valuable Insight Into The Reduction Of Nitrogen Oxides, Walker R. Marks Jan 2021

Demystifying Denitrification: Coordination Complexes Give Valuable Insight Into The Reduction Of Nitrogen Oxides, Walker R. Marks

WWU Graduate School Collection

Increasing human population is driving the need to produce increasing amounts of food without the ability to dramatically increase farmland area. This has been accomplished by the application of increasing amounts of nitrogen containing fertilizers onto croplands. Nitrogen fertilizer overuse is causing imbalance in the natural nitrogen cycle via excessive amounts of high oxidation-state nitrogen entering both the atmosphere and aquatic ecosystems, which are major contributors to global warming and environmental damage. There is a need to explore synthetic systems which are capable of the reduction of these pollutants through pathways such as denitrification. This thesis will explore the functionalization …


Implementation Of A Constraint And Configuration Interaction Methodology Into Density Functional Tight Binding, Gunnar J. Carlson Jan 2021

Implementation Of A Constraint And Configuration Interaction Methodology Into Density Functional Tight Binding, Gunnar J. Carlson

WWU Graduate School Collection

This research aims to implement a charge constraint in conjunction with a small configuration interaction scheme into a density-functional tight-binding (DFTB) method within the DFTB+ quantum mechanical software package. This method aims to model the electron transfer rate of chemical systems by calculating the electronic couplings between two constrained states more efficiently. Electronic couplings are directly proportional to electron transfer, making them important parameters to efficiently compute the optimal minimum or maximum of an electron transfer rate, for example, when screening chemical systems based on their ability as a conductor. Other methods such as constrained density-functional theory followed by a …