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Assessing Interatomic Potentials For Molecular Dynamics Simulation Of Soybean Oil Pyrolysis, Tanner Garrett Rust

MSU Graduate Theses

The world today relies on hydrocarbon combustion for many reasons, including its high energy density that provides ease of transportation. However, hydrocarbons sourced from fossil fuels are not expected to last forever. Biodiesel, a renewable alternative, has many attractive benefits but comes with other downsides. Biodiesel can gel in cold environments and may leave residue in an engine. Pyrolysis of biodiesel has shown promise in addressing these common detriments. Inducing pyrolysis on biodiesel feedstock (commonly soybean oil in the USA) would be an attractive option presuming it continues to produce fossil fuel analogs similar to biodiesel pyrolysis. Herein, Langevin molecular …

Renewable Fuels: Molecular Dynamics Investigations Into Pyrolysis Of Methyl Linoleate, Elson Osakpolor Eguaosa

MSU Graduate Theses

With the rapid depletion of the world’s supply of fossil fuels, especially petroleum products, petroleum prices have risen by approximately 800% between the 1970s and now and are projected to continue rising. It is also expected that the world’s consumption of energy will increase commensurate with its growing population. Although biodiesel is a good renewable alternative, it has its limitations including high production costs and poor low-temperature performance. We seek to improve conventional biodiesel with pyrolysis to produce low molecular-weight compounds with high energy densities. Understanding the pyrolysis path on the atomic scale is key as it will allow us …

Enhancement Of Energy Efficiency For Thermal Energy And Biomass Driven Applications, Osama Mansour Selim Elsayed

Theses and Dissertations

The importance of gas turbine blades is to convert the thermal energy into shaft work output, which makes the turbine blades are one of the critical components of the gas turbines. Besides the mechanical stresses caused by the centrifugal force and the fluid forces, the thermal stresses arise because of the temperature gradient within the blade materials. This paper aims to have a uniform circumferential temperature field at the combustor exit, consequently reducing the thermal stresses caused by the non-uniform temperature distribution along the turbine blade. The validation of the simulation results with the experiments showed an acceptable agreement with …

Economic Feasibility Of Mixed Plastic Waste Pyrolysis Using Twin Reactor System In Northwest Arkansas, Carol Rogers, Patricia Means, Renato Gonzalez, Kaida Sheets, Hayden Townsend

Chemical Engineering Undergraduate Honors Theses

Plastic waste generation is increasing at an unsustainable rate while recycling solutions remain stagnant. As a chemical means of recycling, mixed plastic waste pyrolysis can generate synthetic oil appropriate for use as fuel in power generation from plastic waste that otherwise accumulates in landfills. With the scaling of a commercial plastic pyrolysis process in Northwest Arkansas (NWA) modeled after an operational sawdust pyrolysis unit in Huntsville, Arkansas, economic analysis resulted in 26.3% internal rate of return. Therefore, construction of a commercial mixed plastic-to-fuel pyrolysis plant is economically justified and should be pursued. To effectively implement the proposed design, NWA must …

In Silico Investigation For The Conversion Of Methyl Oleate To Gasoline, Arkanil Roy

MSU Graduate Theses

Petroleum products are found in all walks of life. From the plastic casing on a cell phone to the gasoline that runs most vehicles, a lot is derived from petroleum. Ubiquitous use of petroleum has adversely affected the environment. Toxic substances such as SOx and NOx are released into the atmosphere during the processing and usage of petroleum products, which contributes to global warming. Inevitable oil spills cause devastating effects to marine ecosystems. The rate of regeneration of petroleum is much slower than the rate of usage that would lead to it being exhausted in the recent future. Hence, a …

Improving Biodiesel Through Pyrolysis: Direct Dynamics Investigations Into Thermal Decomposition Of Methyl Linoleate, Michael Bakker

MSU Graduate Theses

Dependence on petroleum and petrochemical products is unsustainable as it is both a finite resource and environmentally hazardous. Biodiesel is a proposed alternative, but has complications including possessing poor cold weather operability and lacking the ability to supplement other petrochemical products (e.g., ethylene, hexane, etc.) relied upon in society. Pyrolysis of biodiesel has demonstrated the formation of smaller hydrocarbons comprising many of these petrochemical products. Our aim is to computationally simulate the pyrolysis of methyl linoleate, the most prevalent component in biodiesel formed in the US (from soybean). We make use of unimolecular direct dynamics describing intramolecular processes, introducing Temperature …

Synthesis Of Nanotemplated, Glucose-Derived Adsorbents For The Removal Of Organic And Inorganic Pollutants From Water, Luis Alfonso Barrera

Open Access Theses & Dissertations

With an ever-present rise in population, along with an increase in industrial and manufacturing plants, contamination of potable water has become a global concern. While water treatment facilities exist which can help with the purification of water from bacterial and organic contaminants, these facilities are expensive to set in place and maintain. Therefore, in impoverished areas, point of use (POU) purification systems are often preferred, such as filters made from activated carbon. These filters are inexpensive and relatively easy to install and use. However, while activated carbons generally display excellent adsorption capabilities towards organic contaminants, their adsorption towards inorganic pollutants …

Hydrological And Paleoclimate Analysis Of A Pinyon-Juniper And Fen-Dominated Watershed On The Windy Ridge Mega-Landslide, Joel Frederick Barker

Theses and Dissertations

Water BudgetThis chapter documents the hydrologic analysis of a watershed within the Windy Ridge mega-landslide of Central Utah to (1) create a water budget and (2) place a quantitative limit on the magnitude of climatic changes documented by Shurtliff et al. (2017) and Hudson et al. (2019). (1) A water budget was calculated over the last four years using instrumentation and weather stations both within and surrounding the watershed, In terms of precipitation input, 85% is released by the evapotranspiration of the Pinyon-Juniper forest, 4% discharges as surface water from the base of the watershed, and 11 % infiltrates the …

Voc Emission Factors From 3d Printers - Abs (Acrylonitrile-Butadiene-Styrene) Type Filaments, Dean Lay

LSU Master's Theses

Acrylonitrile-butadiene-styrene (ABS) is a polymer that is widely used in many plastic products and is receiving new attention due to its use as a filament for fused deposition modelling (FDM) 3D printers. It has been shown to emit potentially dangerous volatile organic compounds (VOCs) when heated at temperatures used in the 3D printing process. Many new products are becoming available that contain various additives to the polymer matrix, which have an unknown effect on the emission profiles and rates. In this study a method is developed using a modified system for thermal diagnostic studies (STDS) to evaluate VOC emission from …

Paleo-Environmental Interpretations And Weathering Effects Of The Mowry Shale From Geochemical Analysis Of Outcrop Samples In The Western Margin Of The Wind River Basin Near Lander, Wyoming, Trevor Robinson Tuttle

Theses and Dissertations

The Cretaceous Mowry Shale is an organic-rich, siliceous marine shale, and as such is a known source rock in the Western United States. Studies have documented that total organic carbon (TOC) in the Wind River Basin, Wyoming increases to the southeast. These studies cover large areas with limited sample sets. In this study, over 250 samples were collected near Lander, Wyoming to address spatial heterogeneity of TOC within the Mowry Shale at a much finer scale than previously examined. Samples were collected along five vertical sections at three localities, and following correlation of the vertical sections, which was strongly aided …

Ab Initio Methyl Linoleate Bond Dissociation Energies: First Principles Fishing For Wise Crack Products, Zachary Ryan Wilson

MSU Graduate Theses

With the prices of petroleum reflecting demand for this finite resource, attention has been turned to alternative sources of energy. Biodiesel, defined as fatty acid methyl esters (FAMEs), exhibits many of the same properties as conventional diesel but is derived from biological sources. FAMEs are subsequently thermally cracked to form more light-weight petrochemical products. I aim to further understand the thermal cracking procedure, at an atomic-level, in hopes that this may aid in future engineering of viable fuels. I studied the effective computational modeling of bond disassociations in the FAME methyl linoleate. Bond dissociation in a 44-reaction database with known …

Pine Needle Pyrolysis: Bio-Waste Into Biofuel, Alexandra Fuentes

Honors Theses

This project explores the alternate uses of biomass. In particular it focuses on pine needles as a source for biofuels. Pine needles are of interest because in certain Mountain communities they are collected and removed from residential properties. By removing the pine needles, communities create a “defensible space” to prevent wild fires from destroying homes and property. These needles are often placed in regional landfills. The South Tahoe Refuse and Recycling Services alone has more than 4,340 tons of pine needles dumped at their facility annually. This large amount of biomass can be a potential energy source.

The focus of …

A Quaternary Climate Record From A Uinta Mountains, Usa, Fen Core With Emphasis On Sediment Pyrolysis, Samuel Abraham Hillam

Theses and Dissertations

The northern slopes of the Uinta Mountains, Utah were previously glaciated and contain many landslides. The Tokewanna Landslide is very large and lacks Quaternary faults. Presumably, increased moisture was the failure trigger. A Quaternary climate record from a cored fen, developed in a small basin between hummocks, was reconstructed using sediment pyrolysis, biomass balance, and magnetic susceptibility. Pyrolysis is used to define Hydrogen Indices that are used to delineate wetter and drier conditions based on the kerogen type - Type III being drier, and Type II wetter. The data were matched to a time/depth curve and compared to other Uinta …

Removal Of Organic Micro-Pollutants From Water Using Sewage Sludge Based Composite Adsorbents, Rui Ding

Dissertations, Theses, and Capstone Projects

Millions of tons of sewage sludge, waste oil sludge and fish waste are produced annually, and improper treatment/disposal of these wastes have resulted in numerous environmental issues. On the other hand, these wastes are rich in organic materials, metals, and inorganic minerals and could be sustainable resources if utilized properly. The main purpose of this dissertation study was, therefore, to convert these wastes into composite adsorbents, and then use these adsorbents to remove various types of organic pollutants, emerging organic contaminants in particular, from wastewater and drinking water sources.

It is hypothesized that a hydrophobic carbon phase in the composite …

Lignin Transformation And Characterization Of Pyrolytic Products, Eric Amo Boakye

Electronic Theses and Dissertations

Lignocellulosic materials derived from plants have the ability to serve as feedstocks in place of depleting petroleum and coal for production of fuels and chemicals. Lignin forms about 30% of lignocellulosic material, and is the second most abundant non-fossil organic carbon source in the biosphere. However, it is often treated as waste or, in some instances, burned to supply energy. Developing an efficient and environmentally benign method to convert lignin to high value-added aromatic monomers (e.g., guaiacol, vanillin, acetovanillone, and eugenol) for synthesis of polymers is of interest. Mineral bases, such as NaOH and CsOH, or supported-metal catalysts (Pt, Ru, …

Investigation Of Pyrolysis Gas Chemistry In An Inductively Coupled Plasma Facility, Corey Tillson

Graduate College Dissertations and Theses

The pyrolysis mechanics of Phenolic Impregnated Carbon Ablators (PICA) makes it a valued material for use in thermal protection systems for spacecraft atmospheric re-entry. The present study of the interaction of pyrolysis gases and char with plasma gases in the boundary layer over PICA and its substrate, FiberForm, extends previous work on this topic that has been done in the UVM 30 kW Inductively Coupled Plasma (ICP) Torch Facility. Exposure of these material samples separately to argon, nitrogen, oxygen, air, and carbon dioxide plasmas, and combinations of said test gases provides insight into the evolution of the pyrolysis gases as …

Synthesis Of Metal-Containing Phosphines And Their Use In Coordination, Polymer, And Materials Chemistry, Amir Rabiee Kenaree

Electronic Thesis and Dissertation Repository

This thesis describes the investigation of a novel strategy for the synthesis of metal-containing small molecules, polymers, and nanomaterials. In this context, a new family of air-stable, homo- and heterometallic primary, secondary, and tertiary phosphines were prepared via the radical-initiated hydrophosphination reaction of PH₃ with vinylferrocene and/or vinylruthenocene. The full characterization of the phosphines confirmed their targeted structures and proved that the properties of the starting metallocenes are reflected in those of the resulting phosphines.

To study the coordination behavior of this family of phosphines, primary, secondary, and tertiary ethylferrocene phosphines were reacted with Group 6 metal carbonyl adducts …

Low-Temperature Artificial Maturation Studies Of Type Ii And Type Iii Kerogens: Implications For Biogenic Gas Production, Albert Willy Nguena Kamga

Chemistry & Biochemistry Theses & Dissertations

Ancient organic matter (OM) in shales and coals, known mainly as Type II and Type III OM are known to produce both biogenic, thermogenic gas and oil. In this dissertation, mild artificial maturation, via closed system pyrolysis, is employed to determine the thermal reactivity of Type II and Type III OM beyond diagenesis. We select three Type II kerogens: i) Type II kerogen isolated from recent cores (3.3 Ma, Ro = 0.28) recovered from an upwelling basin in Namibia, Africa referred to as ODP Sediment, ii) Type II-S isolated from sediments (150 Ma, Ro = 0.38) recovered from an outcrop …

Assessing The Use Of Food Waste Biochar As A Biodynamic Plant Fertilizer, Rachel Mazac

Departmental Honors Projects

Biochar is a charcoal-like substance produced from plant material such as food waste. Converting food waste into a useful product would mitigate environmental damage through reduced landfill inputs, reduced greenhouse gas production, and increased benefits to soils. I asked (1) if biochar improved plant growth and (2) if the effects of biochar varied among different samples of mixed food waste (batches) and between different biochar preparation times (treatments). Four independent batches of biochar were prepared with assorted, uncooked food waste collected from a university dining facility. Each batch was dried then placed in a covered ceramic pot at 260℃ for …

Mass Spectrometric Studies On The Primary Products Of Fast Pyrolysis Of Carbohydrates And The Molecular Structures Of Asphaltenes, And The Development Of A Rastering Probe For Laser-Induced Acoustic Desorption Into An Atmospheric Pressure Chemical Ionization Source, Matthew Robert Hurt

Open Access Dissertations

Mass spectrometry (MS) has proven invaluable in the field of mixture analysis and structural elucidation. Tandem mass spectrometry (MS/MS) utilizing collision-activated dissociation (CAD) has become the technique of choice for structural elucidation of unknown analytes in mixtures. When coupled with gas chromatography (GC) or high performance liquid chromatography (HPLC), it allows for trace level analysis of mixture components. In spite of the utility of mass spectrometry in complex mixture analysis, it does have limitations. Traditional GC/MS methods used for the analysis of fast pyrolysis products cannot be used to analyze the primary products, thus limiting the knowledge that can be …

Molecular Products From The Thermal Degradation Of Selected Tobacco Components: Lignin, Tyrosine, Glutamic Acid, And Modeling Of Lignin Pyrolysis Using Chemkin Combustion Suite, Joshua Kiprotich Kibet

LSU Doctoral Dissertations

This study explores the thermal decomposition behavior of selected tobacco components: lignin, tyrosine, and glutamic acid using the system for thermal diagnostic studies (STDS) in an in-line gas chromatography-mass spectrometer analytical technique. The pyrolysis conditions employed in this study were a flowing atmosphere of nitrogen and 4% O2 in nitrogen at a residence time of 0.2 seconds for a total pyrolysis time of 3 minutes. The results identified common relationships between the two modes of reaction atmospheres, as well as some differences. While some products were favored by an inert regime, some were favored under an oxidative regime. Oxidative pyrolysis …

Direct Contact Pyrolysis Of Hydrocarbons: A Source Of Hydrogen And Interesting Carbon Formations, Peter G. Faught

UNLV Theses, Dissertations, Professional Papers, and Capstones

The work detailed in this document looks at a novel liquid metal supported catalytic system for the generation of hydrogen by decomposition of ethanol through direct contact pyrolysis. The hydrogen is produced at relatively low temperatures (500-600°C) and has carbon and water as co-products. It should be noted that CO is not observed as a product at these low temperatures. This is to be contrasted with the hydrogen produced at higher temperature from ethanol which does contain carbon monoxide. The presence of carbon monoxide in hydrogen complicates fuel cell operation and catalytic chemical processes. Thus, the lack of CO in …

The Identification Of Ignitable Liquids In The Presence Of Pyrolysis Products: Generation Of A Pyrolysis Product Database, Joseph Castelbuono

Electronic Theses and Dissertations

The fire debris analyst is often faced with the complex problem of identifying ignitable liquid residues in the presence of products produced from pyrolysis and incomplete combustion of common building and furnishing materials. The purpose of this research is to investigate a modified destructive distillation methodology provided by the Florida Bureau of Forensic Fire and Explosive Analysis to produce interfering product chromatographic patterns similar to those observed in fire debris case work. The volatile products generated during heating of substrate materials are extracted from the fire debris by passive headspace adsorption and subsequently analyzed by GC-MS. Low density polyethylene (LDPE) …

Gas-Phase Formation Of Environmentally Persistent Free Radicals From Thermal Degradation Of Catechol, Hydroquinone, Phenols And Tobacco, Julien Gnonlonfoun Adounkpe

LSU Doctoral Dissertations

Catechol, hydroquinone and Phenol are major constituents of the mainstream tobacco smoke. The toxicity of tobacco has been attributed to the ability of catechol and hydroquinone to undergo endogenous or exogenous redox cycling to form semiquinone type radicals responsible of Reactive Oxygen Species (ROS) formation. ROS such as hydroxyl radicals can cause severe oxidative stress on biological tissues and can provoke severe signaling pathways leading to cardiovascular and pulmonary dysfunctions and carcinogenesis. Given that semiquinone type radicals are organic radicals, characterized by their high instability and reactivity; it is somewhat surprising that they can live long enough mostly when associated …

Characterization Of A Black Coating Overlying Rock Paintings Found In Little Lost River Cave, Idaho Using Thm-Gc-Ms, Jamie Brown-Sinha

Master's Theses and Doctoral Dissertations

A black coating overlies rock paintings found within Little Lost Rive Cave, Idaho. A calibrated radiocarbon date of 1390-1040 B.C. was obtained by Steelman et al.1 However, this relies on the assumption that the black coating was formed by some human activity. For further characterization and to verify that the coating is anthropogenic, THM-GC-MS was performed on various samples collected throughout the cave, including soil samples from inside, outside, and above the cave. Humic and fulvic acids, synthetic and natural melanin, and experimentally created cooking residues were also analyzed as standard materials. By comparing the resulting chromatograms and the compounds …

Development And Application Of A Gg-Irms Reductive Pyrolysis Reactor Interface For The Δ34S Determination Of Sulfur In Individual Organic Compounds, N. Deborah Hewlett

Chemistry & Biochemistry Theses & Dissertations

The incorporation of sulfur into sedimentary organic matter is an important aspect of organic carbon preservation. A better understanding of the sulfur cycle and the formation of organo-sulfur compounds are necessary if we are to better understand the interaction of biogeochemical cycles of C, N, O, H. and S. Currently, the determination of ³⁴S/³²S in organic matter is limited to bulk organic samples. The sulfur isotopic analysis of individual organo-sulfur compounds within the sediments should allow for a more complete understanding of the sulfur cycle and the processes which lead to sulfur incorporation into organic matter. This …

Characterization Of Black Deposit Associated With Rock Paintings In Little Lost River Cave, Idaho Using Pyrolysis Gc, Sarah Therese Fezzey

Master's Theses and Doctoral Dissertations

A black, shiny coating overlies rock paintings in Little Lost River Cave no. 1, located in southeastern Idaho. If this coating is the result of human activity within the cave – a condensate from cooking fires, for example – then a radiocarbon date on the coating would provide a minimum age for the underlying paintings. The work reported here was undertaken to test the assumption that the coating has an anthropomorphic origin. Using pyrolysis-gas chromatography-mass spectrometry (py-GC-MS) and thermally-assisted hydrolysis/methylation-GC-MS, we have compared samples of the black coating from Idaho to humic acid, a geologic material; an experimental cooking residue; …

Section I: Thermodynamic Properties Of Hydrocarbon Radicals, Peroxy Hydrocarbon And Peroxy Chlorohydrocarbon Molecules And Radicals Section Ii: Kinetics And Reaction Mechanisms For : (1) Chloroform Pyrolysis And Oxidation (2) Benzene And Toluene Oxidation Under Atmospheric Conditions, Tsan-Horng Lay

Dissertations

Alkyl radicals are important active intermediates in gas phase photochemistry and combustion reaction systems. With the exception of a limited number of the most elementary radicals, accurate thermodynamic properties of alkyl radicals are either not available or only rough estimations exist. An H atom Bond Increment approach is developed and a data base [sic] is derived, for accurately estimating thermodynamic properties (ΔH_f°₂₉₈, S°₂₉₈ and Cp(T)) for generic classes of hydrocarbon radical species.

Reactions of alkyl radicals with molecular oxygen are one of the major reaction paths for these radicals in atmospheric photochemistry, oxidation of hydrocarbon …

Pyrolysis And Oxidation Reaction Of 1,2, Dichloroethylene In Ar; Ar And Ch4; Ar, Ch4 And O2 Mixtures, Byung Ik Park

Theses

The thermal reaction of trans-1,2-dichloroethylene (DCEE) in methane and oxygen mixtures in Ar bath gas has been studied in 10.5 mm I.D. tubular flow quartz reactors at I atmosphere pressure, isothermal temperature between 575°C and 1000°C, and times of 0.3 to 2.0 seconds.

The thermal reaction of trans-1,2-dichloroethylene in the gas phase proceeds via unimolecular HCI elimination under the reaction condition of the present experiments. The chain branching C-Cl bond fission reaction is expected to become important at the higher temperature, competing With the HCI elimination.

The decay trans- 1,2- dichloroethylene, intermediates and final product distributions varied in the absence …

An Elementary Reaction Model For Thermal Decomposition Of Cf2cl2 In A H2 Atmosphere And Experimental Studies On Oxidation Of Ch3oh Plus Ch4 Under Fuel Rich, Stoichiometric And Fuel Lean Conditions, Cheng Guo

Theses

Pyrolysis of CF₂CL₂ in an atmosphere of H₂, has been studied in a tubular flow reactor, 723 to 873 K. Overall eaction conversion proceeds via loss of Cl with CHF₂CL formation, then loss of the second Cl atom and CH₂F₂ product. Initiation occurs by unimolecular Cl atom loss. Subsequent chain propagation steps rapidly generate active H atoms which abstract Cl atoms, but abstraction of fluo-rine atoms by atomic hydrogen is slow at the temperatures of this study.

A small mechanism, about 35 elementary reaction steps, and a thermodynamic data base …