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Full-Text Articles in Engineering

Investigating Myosin Ensemble Force Generation Using Optical Tweezers, Janie Watts Apr 2023

Investigating Myosin Ensemble Force Generation Using Optical Tweezers, Janie Watts

Honors Theses

Myosin is a motor protein that facilitates muscle contraction and movement by stepping along actin filaments using energy from ATP hydrolysis. If myosin or other motors are disrupted throughout the body, it can have many harmful effects. Hypertrophic cardiomyopathy is a disease caused by gene mutations that affect myosin heavy chains in the heart. The tissue of the heart becomes abnormally thick, which can make it more difficult to pump blood or block blood flow out of the heart. Our goal is to discern the mechanistic difference function of a healthy and diseased heart. To accomplish this, we construct model …


Poly(Ether Imide)S: Synthesis And Properties, Rachel Price Apr 2023

Poly(Ether Imide)S: Synthesis And Properties, Rachel Price

Honors College Theses

The synthesis of strong polymers is crucial to the creation of heat-resistant, durable, and mechanically useful plastics that we use every day. Poly(ether imide)s are used in applications such as food service, aerospace, automotive, and many more. This thesis will discuss the synthesis and properties of these plastics to help express a larger understanding of these polymers.


Investigation Of Heavy Metal Removal From Synthetic Desalter Effluent Using A Two-Step Approach By Micellar-Enhanced Ultrafiltration And Microbial Fuel Cell, Carlos Munoz-Cupa Apr 2023

Investigation Of Heavy Metal Removal From Synthetic Desalter Effluent Using A Two-Step Approach By Micellar-Enhanced Ultrafiltration And Microbial Fuel Cell, Carlos Munoz-Cupa

Electronic Thesis and Dissertation Repository

Heavy metals in wastewater streams negatively affect the environment due to their high toxicity. Non-conventional heavy metal removal methods show higher efficiencies for the remediation of these pollutants. In this investigation, a two-step approach using micellar-enhanced ultrafiltration (MEUF) and microbial fuel cell (MFC) was investigated to remove copper, manganese, and zinc from a synthetic salt wastewater containing magnesium, sodium, and phenol. This synthetic solution was used to simulate refinery wastewater streams such as desalter effluent. The study was carried out in three phases. In the first phase, a flat plate polyether sulfone membrane was investigated for the MEUF process with …


Polyesters Derived From Biobased 1,5-Pentanediol For Coatings, Adhesives, And Biodegradable Plastics, Lei Zheng Apr 2023

Polyesters Derived From Biobased 1,5-Pentanediol For Coatings, Adhesives, And Biodegradable Plastics, Lei Zheng

Doctoral Dissertations

Biomass-derived polymers are drawing increased attention from researchers due to unique performance attributes, potential for biodegradability, new low-cost feedstocks, and improved sustainability. Biobased feedstocks are employed in both major applications of polymers thermosets and thermoplastics. For thermoset coatings and adhesives, biobased resins such as biobased alkyds, epoxy resins, benzoxazine resins, starch derivatives, and proteins from plants and animals, are promising candidates to replace petroleum-derived counterparts. Thermoplastics such as polyethylene are mainly produced from fossil resources, generally have poor degradability and are difficult to effectively recycle. Currently, in the United States, less than 10% plastics are recycled, and more than 70% …


Polymer Based Energy Storage And Thermal Management On Textile Devices, Wesley A. Viola Apr 2023

Polymer Based Energy Storage And Thermal Management On Textile Devices, Wesley A. Viola

Doctoral Dissertations

Humans developed textiles to manage thermal energy transfer with the environment and support homeostasis in a wide range of climates. With the anticipation of wearable technologies to transform healthcare via early, pre-symptomatic detection of illness, there is now a demand for electrical energy storage to support such on-body devices. Finding energy materials to merge seamlessly with textiles is basic requirement to ensure widespread adoption of wearable health monitors. Here we use a vapor deposition process to conformally coat ordinary fabrics with the doped conjugated polymer poly(3,4 ethylenedioxythiophene) (PEDOT-Cl), a soft material which possesses electronic and redox capabilities. We demonstrate PEDOT-Cl …


Assembly Of Polymer Colloids At Fluid Interfaces Through External Fields And Nanoscale Surface Topography, Samuel Trevenen Apr 2023

Assembly Of Polymer Colloids At Fluid Interfaces Through External Fields And Nanoscale Surface Topography, Samuel Trevenen

Doctoral Dissertations

The superposition of dipolar repulsion and capillary attraction energies between colloidal particles pinned at fluid interfaces dictates their microstructural organization and therefore the macroscopic interfacial material properties of particle-stabilized emulsions and 2D monolayer materials. While isotropic, spherical, particles have been extensively utilized, expanding the possible applications and material property tunability via anisotropic particles has been a challenge due to the propensity of particles to form disordered aggregates at the interface. My thesis presents the synthesis of anisotropic polymer ellipsoids and the development and use of experimental tools to study their interfacial behavior to reveal how dipolar and capillary interactions can …


Api Drying And Packaging Technology Upgrades, Destiny Washington Apr 2023

Api Drying And Packaging Technology Upgrades, Destiny Washington

Honors Theses

Certain classes of active pharmaceutical ingredients (APIs) require higher levels of containment during handling. This project explores upgrades and new technology to improve currently used systems. The upgrades will include containment during drying and packaging while maintaining required ergonomic, industrial health, and GMP requirements. Design of this system and a full economic analysis have been performed for these upgrades.

This project details the profits and costs that are associated with the conversion of the API drying process from a batch process to a semi continuous process using an agitated thin film evaporator. The implementation of the new equipment is expected …


Air Pre-Heat System Optimization For Flash Dryers, Sophia Louden Apr 2023

Air Pre-Heat System Optimization For Flash Dryers, Sophia Louden

Honors Theses

Primient, a leading producer of food and industrial ingredients made from plant-based, renewable sources is the industrial sponsor for this project. The company is currently using Plate & Frame Heat exchangers to heat up a 40% by-weight glycol and water solution that is then used to preheat the incoming ambient air. Glycol is being added to reduce the risks of freezing in the system during the winter season. It is important to highlight that this fact affects the heat transfer properties of the liquid overall. Since air heating is a highly energy-demanding process, an outlet stream of hot water produced …


Conversion Of Biomass To Bio-Fuel Using Fast Pyrolysis With Companion Coal Gasification, Nicholas Hayes Apr 2023

Conversion Of Biomass To Bio-Fuel Using Fast Pyrolysis With Companion Coal Gasification, Nicholas Hayes

Honors Theses

The objective for this design is to determine the economic benefits of using soybeans to combine biomass pyrolysis with coal pyrolysis processes to reduce the complexity and cost of producing bio-oils. Biomass is produced in multiple industries and is converted to a usable fuel substitute for petroleum. There will be many methods to analyse the pros and cons which will be used for comparison of biomass to bio-oils reactors system which in this case would be soybeans vs coal gasification.

After thorough research, the team selected a fluidized bed reactor as the main equipment for the fast pyrolysis. The reactor …


Phosphorus-Containing Zeolites For Biofuel Production, Jason Gulbinski Apr 2023

Phosphorus-Containing Zeolites For Biofuel Production, Jason Gulbinski

Doctoral Dissertations

Fossil fuel consumption increases 2% a year due to transportation fuels and specialty chemicals for plastics and synthetic fibers such as p-xylene, a monomer of polyethylene terephthalate. p-Xylene demand was over 50 million tons in 2021 and will increase by 5% a year through 2026. Therefore, sustainable p-xylene production is desired. p-Xylene is produced renewably through Diels-Alder cycloaddition of biomassderived 2,5-dimethylfuran (DMF) with ethylene from bio-ethanol and dehydration over an acid catalyst. Industrial aluminosilicate zeolite catalysts achieve a selectivity of 75%, with loss to side products and coking. A new class of catalysts, phosphoric acid-containing aluminum-free zeolites, P-zeosils, like dealuminated …


Effect Of Chemical Identity And Morphology On Amphiphilic-Zwitterionic Block Copolymer Membranes, Ria Ghosh Apr 2023

Effect Of Chemical Identity And Morphology On Amphiphilic-Zwitterionic Block Copolymer Membranes, Ria Ghosh

Doctoral Dissertations

Amphiphilic block copolymers have gained a broad research interest attributed to their self-assembly properties over a range of pH, temperature, and ionic strength. Polyzwitterions have attracted special attention due to their hydrophilicity, charge sensitivity and coulombic attraction of the opposite charges over a range of environments making them a popular material of study in the field of stimuli responsive systems, for example in self-healing hydrogels, and water transport membranes. Combining the stimuli responsiveness and higher hydrophilicity of zwitterionic polymers with self-assembly behavior of amphiphilic block copolymers created an interest to study the effect of composition and identity of the zwitterionic …


On Hydrophobic Deep Eutectic Solvents: Thermo-Physical Properties And Applications In Gas Solubility, Shan Khai Liew Apr 2023

On Hydrophobic Deep Eutectic Solvents: Thermo-Physical Properties And Applications In Gas Solubility, Shan Khai Liew

Masters Theses

Carbon dioxide (CO2) has been widely recognized as one of the greenhouse gases (GHGs) in the atmosphere. GHGs cause global warming, which will bring a lot of problems and irreversible changes. To curb CO2 emissions, much effort has been done. There are many technologies available for CO2 capture, such as amine scrubbing, pressure or temperature swing adsorption, membrane separation, and many solvents and absorbents that have been proposed for CO2 capture (e.g., zeolite, silica materials, graphene, activated carbon, etc.) at every stage (pre-combustion, post-combustion, oxy-combustion). However, these materials have their own drawbacks. Hydrophobic deep eutectic solvents (HDES) is a green …


Mathematical Analysis Of Electrochemical Systems, Shiv Krishna Reddy Madi Reddy Apr 2023

Mathematical Analysis Of Electrochemical Systems, Shiv Krishna Reddy Madi Reddy

Theses and Dissertations

A solid electrolyte interphase (SEI) growth model is developed in a mixed modethat contains solvent diffusion through the SEI layer and corresponding solvent reduction kinetics at the SEI/electrode interface. The governing equations are solved by the Landau transformation, which makes the moving layer fixed to predict the open circuit potential, SEI layer thickness, and capacity loss. The estimated parameters fitted with experimental data from the literature are computed using COMSOL and MATLAB. Results show that the mixed mode model predicts lower capacity loss and thinner SEI layer due to its growth under open circuit conditions than previously reported by others. …


New Perspectives And Insights Into Direct Epoxidation Of C3H6 Using O2 And Ag Based Catalysts And Measurement Of Active Ag Site Concentration Of Promoted Ag Catalyst For C2H4 Epoxidation By H2 Pulse Titration Over Oxygen Pre-Covered Surface, Md Masudur Rahman Apr 2023

New Perspectives And Insights Into Direct Epoxidation Of C3H6 Using O2 And Ag Based Catalysts And Measurement Of Active Ag Site Concentration Of Promoted Ag Catalyst For C2H4 Epoxidation By H2 Pulse Titration Over Oxygen Pre-Covered Surface, Md Masudur Rahman

Theses and Dissertations

Direct epoxidation of C3H6 using molecular O2 and Ag catalysts to produce propylene oxide (PO) selectively is a long-sought goal in the field of heterogeneous catalysis. In the early 1990’s Scientists at ARCO reported promising results of 58 – 59% selectivity to PO at 3.2% conversion of C3H6 over an unusual composition of 54.0 wt% Ag, 2.0 wt% K+, 0.5 wt% Mo and balance CaCO3. Feed additives of ethyl chloride (EtCl), nitric oxide (NO) and CO2 were stated necessary to achieve the claimed high PO selectivities. The roles …


Improved Selectivity And Stability In Methane Dry Reforming By Atomic Layer Deposition Onto Ni-Ceo2-Zro2/Al2o3 Catalysts, Jonathan Lucas Mar 2023

Improved Selectivity And Stability In Methane Dry Reforming By Atomic Layer Deposition Onto Ni-Ceo2-Zro2/Al2o3 Catalysts, Jonathan Lucas

LSU Master's Theses

The use of Ni in the dry reforming of methane (DRM) has been widely studied as a replacement for noble metal catalysts (Pt, Pd, Rh) due to Ni’s low cost compared to noble metals, its abundance, and the fact that its DRM activity is near that of noble metal catalysts. However, Ni has been shown to deactivate quickly under DRM conditions. Rare earth oxides such as CeO2, or as CeO2-ZrO2 (CZO) are supports that improve both the activity and stability of Ni DRM systems due to their redox activity. However, this same activity is thought …


A Data-Driven Multivariate Process Monitoring Platform For Knowledge Discovery And Model Building In Industrial Applications, Estelle E. Seghers Mar 2023

A Data-Driven Multivariate Process Monitoring Platform For Knowledge Discovery And Model Building In Industrial Applications, Estelle E. Seghers

LSU Master's Theses

In industrial chemical manufacturing processes, the amount of raw data generated can add complexity in the analysis and understanding of the process dynamics. Being able to properly interpret this data can help improve plant operation, especially regarding safety and profitability. This research has culminated in FastMan-JMP, a platform proposed for monitoring of industrial processes and optimization of the offline data-driven model-building process as part of the process monitoring workflow. FastMan-JMP is a tool developed in Python to apply various data mining and machine learning techniques quickly and easily to better understand valuable patterns and hidden trends in process data. One …


Value Added Products From Nonconventional Agricultural Biomass Waste Through Thermochemical Transformation, Nicolas A. Sarmiento Feb 2023

Value Added Products From Nonconventional Agricultural Biomass Waste Through Thermochemical Transformation, Nicolas A. Sarmiento

Electronic Thesis and Dissertation Repository

The alteration of temperature patterns around the world has become noticeable in the recent decade. Sea level rise, wildfires, and high temperatures have made people realize that climate change is affecting humans more tangibly than ever. Therefore, the United Nations have pushed to make policies to mitigate this problematic situation. This research investigated the production of biochar from agricultural waste through pyrolysis for fighting climate change and adding value to waste. Experiments in a laboratory scale reactor were conducted to obtain yields of pyrolytic products. Then, analysis of products provided data for characterization and the LCA of the tomato plant …


Effect Of Process Parameters On The Mechanical Properties Of Carbon Fiber Epoxy Composites By Wet Compression Molding, Saboora Ayatollahi Feb 2023

Effect Of Process Parameters On The Mechanical Properties Of Carbon Fiber Epoxy Composites By Wet Compression Molding, Saboora Ayatollahi

Electronic Thesis and Dissertation Repository

In recent years, due to growing environmental concerns, composite materials have emerged as a promising lightweight alternative for metals in structural applications in automobiles. Among composite manufacturing processes, Wet Compression Molding (WCM) is a new method of producing Carbon Fiber Reinforced Polymer (CFRP) components. For similar processes like RTM, operating conditions are always one of the factors that impact the mechanical performance of CFRP parts. Thus, this thesis aimed to investigate the effects of operating conditions, including resin temperature, mold temperature, resin set time, gap closure speed, and mold curing time on the mechanical property of the composite parts. In …


Non-Equilibrium Colloidal Phenomena In Magnetic Fields And Photoillumination: From Controlling Living Microbots To Understanding Microplastics, Ahmed Al Harraq Jan 2023

Non-Equilibrium Colloidal Phenomena In Magnetic Fields And Photoillumination: From Controlling Living Microbots To Understanding Microplastics, Ahmed Al Harraq

LSU Doctoral Dissertations

Colloids are a ubiquitous class of materials composed of microscopic particles suspended in a continuous phase which are found in everyday products and in nature. Colloids are also useful models for studying the spontaneous arrangement of matter from individual building blocks to mesophases. Standard treatment of colloid science is based on the assumption of equilibrium conditions, as defined in traditional thermodynamics. However, novel assembly mechanisms and motility are unlocked by pushing colloids away from equilibrium using external energy. In addition, many colloids in nature and in industrial applications exchange energy and mass with the surrounding environment thus behaving in a …


Modeling And Multi-Objective Optimization Of Wastewater Treatment Process, Navneet Kaur Jan 2023

Modeling And Multi-Objective Optimization Of Wastewater Treatment Process, Navneet Kaur

Electronic Thesis and Dissertation Repository

Wastewater is water that has already been used and requires treatment before releasing it into natural water bodies like lakes and rivers. Wastewater treatment is the process of removing impurities from wastewater. In this treatment process, the impurities are removed and converted to effluent. This effluent is returned to the water cycle with minimum impact on the environment. Conventional treatment plants consist of three stages: primary, secondary, and tertiary treatment. Treatment of wastewater is quite complicated because of the number of stages involved in this process. Most wastewater treatment plants are operated manually therefore at times it becomes difficult for …


Computational Study Of C-C Coupling Reactions On Heterogeneous Catalysts, Md Saeedur Rahman Jan 2023

Computational Study Of C-C Coupling Reactions On Heterogeneous Catalysts, Md Saeedur Rahman

LSU Doctoral Dissertations

The utilization of carbon dioxide (CO2) in chemical production has attracted global research interest. Reacting CO2 with methane (CH4) removes these greenhouse gases from the atmosphere and turns both compounds into building blocks for organic compound synthesis. A commonly explored pathway involves dry reforming of methane (DRM), which reacts CH4 and CO2 to form syngas, a mixture of H2 and CO. Syngas is a widely used feedstock for synthesizing chemicals ranging from methanol to fuels via the Fischer-Tropsch (FT) process. However, DRM has a large positive ΔGº, which requires the …


Enhancing Sustainable Process Designs Through Strategic Material Utilization And Waste Minimization Approaches, John David Chea Jan 2023

Enhancing Sustainable Process Designs Through Strategic Material Utilization And Waste Minimization Approaches, John David Chea

Theses and Dissertations

Sustainability is a growing concern as resources are continually depleted for various applications without adequate renewal plans. The resulting impacts on the ecosystem, health, and resource circularity are often overlooked. This research analyzes improvement opportunities at each major stage in a product's life cycle. Raw material acquisition, product synthesis, process waste management, and the fate of a material in the end-of-life phases were examined. The viability of utilizing renewable resources has been demonstrated in this work by extracting bio-based chemicals from underutilized renewable resources at a commercial scale and transforming the extracted resources into polymeric materials. The optimization of raw …


Revisión Bibliográfica Y Validación Teórica De Las Constantes Λ, Μ, Φ, Y Ρ, De Un Sistema De Electrodiálisis (Ed), Miguel Hernán Manzo Parra Jan 2023

Revisión Bibliográfica Y Validación Teórica De Las Constantes Λ, Μ, Φ, Y Ρ, De Un Sistema De Electrodiálisis (Ed), Miguel Hernán Manzo Parra

Ingeniería Ambiental y Sanitaria

La aplicación de membranas de electrodiálisis (membrane electrodialysis (ED)) tiene diferentes campos de acción, desde potabilización de agua, tratamiento de agua residual e industrial, desmineralización de agua para laboratorios, lixiviados entre otros (Moon et al., 2004). Entre las principales constantes que se tienen en cuenta al momento de diseñar un sistema de tratamiento se encuentra el número de transporte general (overall transport number λ), permeabilidad del soluto (overall solute permeability μ), permeabilidad electro-osmotica (overall electro-osmotic permeability φ), y permeabilidad hidráulica (hydraulic permeability ρ). Constantes que son suministradas por el fabricante para que el consumidor las use como referencia dentro del …


Using Computational Fluid Dynamics And Optical Sensor Technology To Scale Cell Culture Platforms, Mandar Makwana Jan 2023

Using Computational Fluid Dynamics And Optical Sensor Technology To Scale Cell Culture Platforms, Mandar Makwana

KGI Theses and Dissertations

Different cell culture vessels ranging from micro scale to laboratory scale to commercial scale play critical role in upstream process development for biologics manufacturing. Based on the mode of operation, cell culture vessels have different hydrodynamic environments, making it challenging to scale. Integrated approaches using computational tools supported by experimental studies can overcome these challenges. Computational Fluid Dynamics (CFD) is one such tool that can simulate hydrodynamics within the cell culture vessels and can provide insights at macro and micro-scale. Accuracy of a CFD model significantly depends on the fluid model and assumptions. Traditionally, simple two-equation fluid models were developed …


Solid-State Shear Pulverization: A Comprehensive Study On Polymer Processing Technology From A Systematic Innovation Perspective, Tyler A. Will Jan 2023

Solid-State Shear Pulverization: A Comprehensive Study On Polymer Processing Technology From A Systematic Innovation Perspective, Tyler A. Will

Master’s Theses

Solid-state shear pulverization (SSSP) is a continuous and scalable processing technique that imposes mechanochemical changes in polymer-based materials. It has been shown to impart beneficial properties onto homopolymers or create copolymers and composites through continuous fragmentation and fusion. The unique technology employs cold temperature to keep the polymer in the solid state. This thesis investigates industrial polymer processing in the context of real-world applications. This thesis analyzes SSSP using an organized methodology called systematic innovation (SI). SI facilitates problem solving by assisting engineers in conducting root cause analysis around a material and studying the physical setup of the equipment.

This …


Microalgae Immobilization With Filamentous Fungi: Process Development For Sustainable Food Systems, Suvro Talukdar Jan 2023

Microalgae Immobilization With Filamentous Fungi: Process Development For Sustainable Food Systems, Suvro Talukdar

Theses and Dissertations--Biosystems and Agricultural Engineering

Demand for sustainable food sources has increased because of the rapid growth of the world's population.  In this study, microalgae cells of Haematococcus pluvialis were immobilized using the edible fungal strain Aspergillus awamori for potential food applications. The study investigated the impact of fungal loading, pellet geometry, and initial microalgae cell concentration on the immobilization performance and product characteristics. It was found that higher fungal loading and larger fungal pellets contributed to increased immobilization performance while increased initial microalgae concentration inhibited the process. Larger fungal pellets had decreased biomass density, which led to decreased surface concentration of immobilized microalgae but …


Recovery Of Valuable Metals From Electronic Waste Using A Novel Ammonia-Based Hydrometallurgical Process, Peijia Lin Jan 2023

Recovery Of Valuable Metals From Electronic Waste Using A Novel Ammonia-Based Hydrometallurgical Process, Peijia Lin

Theses and Dissertations--Mining Engineering

The growing quantity of waste electrical and electronic equipment (WEEE), also known as electronic waste (E-waste), has been an area of growing public concern. The abundance of valuable metals contained in waste printed circuit boards (WPCBs) has made it a promising secondary resource, especially for Cu and Au. Although the recovery of metals from WPCBs via hydrometallurgical routes has been studied extensively over the past 20 years, most of the research has been limited in the laboratory. In current hydrometallurgical processes, strong acids and expensive oxidizers are often used to ensure a high recovery of metals without considering the sustainability …


Investigation Of Recrosslinkable Preformed Particle Gels For Natural Gas Conformance Control, Ali Abdulmohsen Al Brahim Jan 2023

Investigation Of Recrosslinkable Preformed Particle Gels For Natural Gas Conformance Control, Ali Abdulmohsen Al Brahim

Doctoral Dissertations

"Recross linkable Preformed Particle Gel (RPPG) is a novel type of preformed particle gel in which particles can bond together to form a strong bulk gel system after being placed in the target formation. In this research, I systematically evaluated the feasibility of using this product to improve gas flooding conformance for mature reservoirs with conduits or fractures. Two RPPG systems were used for the experiment: a CO2- resistant RPPG (CR-RPPG) synthesized using acrylamide (AM) and 2-acrylamide-2- methylpropane sulfonate acid (AMPS), designed for CO2 flooding; and an acrylamide-co-acrylic acid-based RPPG (LT-RPPG), designed for water flooding. Different experimental apparatuses …


Direct Recycling Of Lithium-Ion Battery Materials Using Physical Separation Methods., Tinuade Ololade Folayan Jan 2023

Direct Recycling Of Lithium-Ion Battery Materials Using Physical Separation Methods., Tinuade Ololade Folayan

Dissertations, Master's Theses and Master's Reports

The increased demand for Lithium-ion batteries for Electric vehicles has influenced worldwide interest in the research and development of methods for recycling end-of-life Lithium-ion batteries. Direct recycling method has gained more attention in recent times as a method that is low-cost with the ability to recover all Lithium-ion battery materials without changing the chemical and structural properties of the recycled materials.

A lithium-ion battery contains a complex mixture of materials with significantly different physical properties. This work develops physical separation techniques as Direct recycling methods to recycle individual battery components without damaging the functional integrity of the recycled materials. In …


Treating Contaminated Water: Predicting Reactivities Of Aqueous Organic Contaminants With Hydrated Electrons, And Development Of A Biogarden To Manage Greywater Discharge In Monteverde, Costa Rica, Rose C. Daily Jan 2023

Treating Contaminated Water: Predicting Reactivities Of Aqueous Organic Contaminants With Hydrated Electrons, And Development Of A Biogarden To Manage Greywater Discharge In Monteverde, Costa Rica, Rose C. Daily

Dissertations, Master's Theses and Master's Reports

Advanced reduction processes (ARPs) that generate highly reactive solvated electrons (e-aq) are a promising method for the destruction of conventional and emerging aqueous organic contaminants. While there is a large database of contaminant reactivity with e-aq in the literature, there is little information on the detailed elementary mechanisms for reduction of multifunctional group compounds and the impact of those functional groups on reactivity. As it is difficult to determine specific mechanisms through experiments and time consuming to measure reactivity, the development of computational approaches to elucidate mechanisms and predict reactivity is becoming increasingly important. In …