Matching Items (38)
Description
Lithium nickel manganese cobalt oxides (NMCs) are layered oxide cathode materials which are becoming increasingly popular as the demand for lithium-ion batteries increases. Lithium-ion batteries are used to power modern vehicles and for other battery applications. To better understand the structure and energetics of NMCs, various molar ratios of these compounds were synthesized via a sol-gel method and characterized with powder X-ray diffraction profile fitting. Lattice constants for the nickel, manganese, and cobalt solid solutions were determined. High temperature oxide melt solution calorimetry was used to determine the enthalpies of formation and mixing. All but Li2MnO3 had the same space group as LiCoO2 (R-3m). The lattice constants approximately followed a linear fit with cobalt mole fraction (R2average= 0.973) for the cobalt series. As the molar ratio of cobalt increased the lattice constants decreased. The nickel series was less linear (R2average=0.733) and had an opposite lattice constant trend to cobalt. The manganese series possessed a roughly linear trend when excluding the outlier Li2MnO3 (R2average=0.282). The formation enthalpy of the cobalt series becomes more negative as more cobalt is added. A second order polynomial fit could be used to model the enthalpies of mixing for the series. NMC2.5,2.5,5 exhibited the most stable energetics. A third order polynomial fit could be used to model the enthalpy of mixing for the nickel and manganese series with NMC811 and NMC181 exhibiting the most stable energetics.
ContributorsKanitz, William James (Author) / Navrotsky, Alexandra (Thesis advisor) / Chan, Candace (Committee member) / Xu, Hongwu (Committee member) / Arizona State University (Publisher)
Created2023
Description
Computability of spray flows is an important issue, from both fundamental and practical perspectives. Spray flows have important applications in fuel injection, agriculture, medical devices, and industrial processes such as spray cooling. For this reason, many efforts have been devoted to experimental, computational and some theoretical aspects of spray flows. In particular, primary atomization, the process of bulk liquid transitioning to small droplets, is a central and probably the most difficult aspect of spray flows. This thesis discusses developed methods, results, and needed improvements in the modeling of primary atomization using a predictive Sauter Mean Diameter (SMD) formula. Primary atomization for round injectors and simplex atomizers is modeled using a three-step procedure. For each spray geometry, a volume-of-fluid simulation is run to resolve the trajectory of the intact liquid core. Atomization criterion is applied to the volume-of-fluid velocity field to determine atomization sites. Local droplet size is predicted at the atomization sites using the quadratic formula for Sauter Mean Diameter. Droplets with the computed drop size are injected from the atomization sites and are tracked as point-particles. A User Defined Memory (UDM) code is employed to compute steady-state Sauter Mean Diameter statistics at locations corresponding to experimental interrogation locations. The resulting Sauter Mean Diameter, droplet trajectory, and droplet velocity are compared against experimental data to validate the computational protocol. This protocol can be implemented on coarse-grid, time-averaged simulations of spray flows, and produces convincing results when compared with experimental data for pressure-atomized sprays with and without swirl. This approach is general and can be adapted in any spray geometry for complete and efficient computations of spray flows.
ContributorsGreenlee, Benjamin (Author) / Lee, Taewoo (Thesis advisor) / Herrmann, Marcus (Committee member) / Kasbaoui, Mohamed (Committee member) / Arizona State University (Publisher)
Created2020
Description
Fluids such as steam, oils, and molten salts are commonly used to store and transfer heat in a concentrating solar power (CSP) system. Metal oxide materials have received increasing attention for their reversible reduction-oxidation (redox) reaction that permits receiving, storing, and releasing energy through sensible and chemical potential. This study investigates the performance of a 111.7 MWe CSP system coupled with a thermochemical energy storage system (TCES) that uses a redox active metal oxide acting as the heat transfer fluid. A one-dimensional thermodynamic model is introduced for the novel CSP system design, with detailed designs of the underlying nine components developed from first principles and empirical data of the heat transfer media. The model is used to (a) size components, (b) examine intraday operational behaviors of the system against varying solar insolation, (c) calculate annual productivity and performance characteristics over a simulated year, and (d) evaluate factors that affect system performance using sensitivity analysis. Time series simulations use hourly direct normal irradiance (DNI) data for Barstow, California, USA. The nominal system design uses a solar multiple of 1.8 with a storage capacity of six hours for off-sun power generation. The mass of particles to achieve six hours of storage weighs 5,140 metric tonnes. Capacity factor increases by 3.55% for an increase in storage capacity to eight hours which requires an increase in storage volume by 33% or 737 m3, or plant design can be improved by decreasing solar multiple to 1.6 to increase the ratio of annual capacity factor to solar multiple. The solar reduction receiver is the focal point for the concentrated solar energy for inducing an endothermic reaction in the particles under low partial pressure of oxygen, and the reoxidation reactor induces the opposite exothermic reaction by mixing the particles with air to power an air Brayton engine. Stream flow data indicate the solar receiver experiences the largest thermal loss of any component, excluding the solar field. Design and sensitivity analysis of thermal insulation layers for the solar receiver show that additional RSLE-57 insulation material achieves the greatest increase in energetic efficiency of the five materials investigated.
ContributorsGorman, Brandon Tom (Author) / Johnson, Nathan G (Thesis advisor) / Stechel, Ellen B (Committee member) / Chester, Mikhail V (Committee member) / Arizona State University (Publisher)
Created2017
Description
This research aims to develop a single-phase immersion cooling system for CPU (Central Processing Unit) processors. To achieve this, a heat pipe with a
dielectric liquid is designed to be used to cool the CPU, relying only on natural
convection. A Tesla valve phenomenon is used to achieve the one-directional,
recirculating system. A comparative study was conducted between two different
single-phase dielectric fluids Mineral Oil and FC 3283 (Fluorocarbon), utilizing
natural convection and Boussinesq correlations. ANSYS Fluent was used to conduct
CFD (Computational Fluid Dynamics) analysis, demonstrating natural convection
and recirculating flow in the heating direction. A comparison was made between the
traditional cooling method of air and the developed immersion cooling system, with
the results indicating that the system is capable of reducing the operating
temperature of the CPU by 40 to 50 degrees Celsius, depending on the power
consumption. The results of the experiment conducted showed that a processor cooled
by Mineral oil would operate at 56 degrees Celsius, while a processor cooled by FC
3283 would operate at 47 degrees Celsius. By comparison, a processor cooled by the
traditional air-cooled system would operate between 80 and 100 degrees Celsius.
These results demonstrate that the Mineral oil and FC 3283 cooling systems are
significantly more efficient than the traditional air-cooled system. This could prove to
be a valuable asset in the development of more efficient cooling systems. Further
research is necessary to evaluate the longevity, cost-effectiveness, and benefits of
these systems in comparison to traditional air cooling
ContributorsGajjar, Kathan Malaybhai (Author) / Huang, Huei Ping (Thesis advisor) / Chen, Kangping (Committee member) / Phelan, Patrick (Committee member) / Arizona State University (Publisher)
Created2023
Description
Spray flows are important in a myriad of practical applications including fuel injection, ink-jet printing, agricultural sprays, and industrial processes. Two-phase sprays find particular use for spot cooling applications with high heat fluxes as in casting processes and power electronics. Computability of sprays in a cost-effective manner provides a path to optimize the design of nozzles to tune the spray characteristics for the needs of a particular application. Significant research has so far been devoted to understand and characterize spray flows better, be it from a theoretical, experimental or computational standpoint. The current thesis discusses a methodology for modeling primary atomization using the Quadratic Formula which is derived from an integral formulation of the governing equations. The framework is then applied to different examples of flat-fan hydraulic sprays. For each case, the spray is first resolved as a continuous fluid using the volume of fluid method. Atomization criterion is then applied to the velocity flow-field to determine the sites for primary atomization. At each site, local diameters for particle injection is determined using the quadratic formula. The trajectory of injected particles are then monitored through a particle tracking algorithm. The results from the numerical analysis are compared with experimental data to validate the computational framework.
ContributorsBhardwaj, Angshuman (Author) / Lee, T.-W. (Thesis advisor) / Herrmann, Marcus (Committee member) / Rykaczewski, Konrad (Committee member) / Arizona State University (Publisher)
Created2022
Description
In nature, it is commonly observed that animals and birds perform movement-based thermoregulation activities to regulate their body temperatures. For example, flapping of elephant ears or plumage fluffing in birds. Taking inspiration from nature and to explore the possibilities of such heat transfer enhancements, augmentation of heat transfer rates induced by the vibration of solid and well as novel flexible pinned heatsinks were studied in this research project. Enhancement of natural convection has always been very important in improving the performance of the cooling mechanisms. In this research, flexible heatsinks were developed and they were characterized based on natural convection cooling with moderately vibrating conditions. The vibration of heated surfaces such as motor surfaces, condenser surfaces, robotic arms and exoskeletons led to the motivation of the development of heat sinks having flexible fins with an improved heat transfer capacity. The performance of an inflexible, solid copper pin fin heat sink was considered as the baseline, current industry standard for the thermal performance. It is expected to obtain maximum convective heat transfer at the resonance frequency of the flexible pin fins. Current experimental results with fixed input frequency and varying amplitudes indicate that the vibration provides a moderate improvement in convective heat transfer, however, the flexibility of fins had negligible effects.
ContributorsPrabhu, Saurabh (Author) / Rykaczewski, Konrad (Thesis advisor) / Phelan, Patrick (Committee member) / Wang, Robert (Committee member) / Arizona State University (Publisher)
Created2019
Description
Due to analytical limitations, thermodynamic modeling is a lucrative alternative for obtaining metal speciation in chemically complex systems like life. However, such modeling is limited by the lack of equilibrium constant data for metal-complexation reactions, particularly for metal-organic species. These problems were ameliorated estimating these properties from 0-125°C for ~18,000 metal complexes of small molecules, proteins and peptides.
The estimates of metal-ligand equilibrium constants at 25°C and 1 bar were made using multiple linear free energy relationships in accordance with the metal-coordinating properties of ligands such as denticity, identity of electron donor group, inductive effects and steric hindrance. Analogous relationships were made to estimated metal-ligand complexation entropy that facilitated calculation of equilibrium constants up to 125°C using the van’t Hoff equation. These estimates were made for over 250 ligands that include carboxylic acids, phenols, inorganic acids, amino acids, peptides and proteins.
The stability constants mentioned above were used to obtain metal speciation in several microbial growth media including past bioavailability studies and compositions listed on the DSMZ website. Speciation calculations were also carried out for several metals in blood plasma and cerebrospinal fluid that include metals present at over micromolar abundance (sodium, potassium, calcium, magnesium, iron, copper and zinc) and metals of therapeutic or toxic potential (like gallium, rhodium and bismuth). Metal speciation was found to be considerably dependent on pH and chelator concentration that can help in the selection of appropriate ligands for gallium & rhodium based anticancer drugs and zinc-based antidiabetics. It was found that methanobactin can considerably alter copper speciation and is therefore a suitable agent for the treatment of Wilson Disease. Additionally, bismuth neurotoxicity was attributed to the low transferrin concentration in cerebrospinal fluid and the predominance of aqueous bismuth trihydroxide. These results demonstrate that metal speciation calculations using thermodynamic modeling can be extremely useful for understanding metal bioavailability in microbes and human bodily fluids.
The estimates of metal-ligand equilibrium constants at 25°C and 1 bar were made using multiple linear free energy relationships in accordance with the metal-coordinating properties of ligands such as denticity, identity of electron donor group, inductive effects and steric hindrance. Analogous relationships were made to estimated metal-ligand complexation entropy that facilitated calculation of equilibrium constants up to 125°C using the van’t Hoff equation. These estimates were made for over 250 ligands that include carboxylic acids, phenols, inorganic acids, amino acids, peptides and proteins.
The stability constants mentioned above were used to obtain metal speciation in several microbial growth media including past bioavailability studies and compositions listed on the DSMZ website. Speciation calculations were also carried out for several metals in blood plasma and cerebrospinal fluid that include metals present at over micromolar abundance (sodium, potassium, calcium, magnesium, iron, copper and zinc) and metals of therapeutic or toxic potential (like gallium, rhodium and bismuth). Metal speciation was found to be considerably dependent on pH and chelator concentration that can help in the selection of appropriate ligands for gallium & rhodium based anticancer drugs and zinc-based antidiabetics. It was found that methanobactin can considerably alter copper speciation and is therefore a suitable agent for the treatment of Wilson Disease. Additionally, bismuth neurotoxicity was attributed to the low transferrin concentration in cerebrospinal fluid and the predominance of aqueous bismuth trihydroxide. These results demonstrate that metal speciation calculations using thermodynamic modeling can be extremely useful for understanding metal bioavailability in microbes and human bodily fluids.
ContributorsPrasad, Apar (Author) / Shock, Everett (Thesis advisor) / Trovitch, Ryan (Committee member) / Redding, Kevin (Committee member) / Arizona State University (Publisher)
Created2019
Modelling Geochemical and Geobiological Consequences of Low-Temperature Continental Serpentinization
Description
The hydrous alteration of ultramafic rocks, known as serpentinization, produces some of the most reduced (H2 >1 mmolal) and alkaline (pH >11) fluids on Earth. Serpentinization can proceed even at the low-temperature conditions (<50°C) characteristic of most of Earth’s continental aquifers, raising questions on the limits of life deep in the subsurface and the magnitude in the flux of reduced volatiles to the surface. In this work, I explored the compositions and consequences of fluids and volatiles found in three low-temperature serpentinizing environments: (1) active hyperalkaline springs in ophiolites, (2) modern shallow and deep peridotite aquifers, and (3) komatiitic aquifers during the Archean.
Around 140 fluids were sampled from the Oman ophiolite and analyzed for their compositions. Fluid compositions can be accounted for by thermodynamic simulations of reactions accompanying incipient to advanced stages of serpentinization, as well as by simulations of mass transport processes such as fluid mixing and mineral leaching. Thermodynamic calculations were also used to predict compositions of end-member fluids representative of the shallow and deep peridotite aquifers that were ultimately used to quantify energy available to various subsurface chemolithotrophs. Calculations showed that sufficient energy and power supply can be available to support deep-seated methanogens. An additional and a more diverse energy supply can be available when surfacing deep-seated fluids mix with shallow groundwater in discharge zones of the subsurface fluid pathway. Finally, the consequence of the evolving continental composition during the Archean for the global supply of H2 generated through komatiite serpentinization was quantified. Results show that the flux of serpentinization-generated H2 could have been a significant sink for O2 during most of the Archean. This O2 sink diminished greatly towards the end of the Archean as komatiites became less common and helped set the stage for the Great Oxidation Event. Overall, this study provides a framework for exploring the origins of fluid and volatile compositions, including their redox state, that can result from various low-temperature serpentinizing environments in the present and past Earth and in other rocky bodies in the solar system.
Around 140 fluids were sampled from the Oman ophiolite and analyzed for their compositions. Fluid compositions can be accounted for by thermodynamic simulations of reactions accompanying incipient to advanced stages of serpentinization, as well as by simulations of mass transport processes such as fluid mixing and mineral leaching. Thermodynamic calculations were also used to predict compositions of end-member fluids representative of the shallow and deep peridotite aquifers that were ultimately used to quantify energy available to various subsurface chemolithotrophs. Calculations showed that sufficient energy and power supply can be available to support deep-seated methanogens. An additional and a more diverse energy supply can be available when surfacing deep-seated fluids mix with shallow groundwater in discharge zones of the subsurface fluid pathway. Finally, the consequence of the evolving continental composition during the Archean for the global supply of H2 generated through komatiite serpentinization was quantified. Results show that the flux of serpentinization-generated H2 could have been a significant sink for O2 during most of the Archean. This O2 sink diminished greatly towards the end of the Archean as komatiites became less common and helped set the stage for the Great Oxidation Event. Overall, this study provides a framework for exploring the origins of fluid and volatile compositions, including their redox state, that can result from various low-temperature serpentinizing environments in the present and past Earth and in other rocky bodies in the solar system.
ContributorsLeong, James Andrew (Author) / Shock, Everett L (Thesis advisor) / Anbar, Ariel D (Committee member) / Hartnett, Hilairy E (Committee member) / Sharp, Thomas G (Committee member) / Till, Christy B. (Committee member) / Arizona State University (Publisher)
Created2020
Description
My dissertation research broadly focuses on the geochemical and physical exchange of materials between the Earth’s crust and mantle at convergent margins, and how this drives the compositional diversity observed on the Earth’s surface. I combine traditional petrologic and geochemical studies of natural and experimental high-pressure mafic rocks, with thermodynamic modeling of high-pressure aqueous fluids and mafic-ultramafic lithologies allowing for more complete understanding of fluid-melt-rock interactions. The results of the research that follows has important implications for: the role of lower crustal foundering in the geochemical origin and evolution of the modern continental crust (Chapter 2; Guild et al., under review), metasomatic processes involving aqueous metal-carbon complexes in high pressure-temperature subduction zone fluids (Chapter 3; Guild & Shock, 2020), natural hydrous mineral stability at the slab-mantle interface (Chapter 4; Guild, et al., in preparation) and water-undersaturated melting in the sub-arc (Chapter 5; Guild & Till, in preparation).
ContributorsGuild, Meghan Rose (Author) / Till, Christy B. (Thesis advisor) / Shock, Everett L (Committee member) / Hervig, Richard L (Committee member) / Hartnett, Hilairy (Committee member) / Clarke, Amanda (Committee member) / Arizona State University (Publisher)
Created2020
Description
Buildings release an abundance of waste heat that is left unused. Thermogalvaniccells (TGCs) can take advantage of waste heat to generate electricity with a low
temperature gradient. In this dissertation, I simulated the thermal transport of TGCs
containing different triply periodic minimal surface (TPMS) structures, compared it
to measured values and conducted a mesh convergence study to examine the viability
of the computational fluid dynamics (CFD) solutions. Natural convection effects are
one of the driving forces in TGCs. Using the Bousinesq approximation, I was able to
capture those effects in the CFD simulations as it accounts for the density variations
of the fluid. Upon simulating the TGC using the Schwarz P TPMS geometry, the
cathode temperature converged as I refined the mesh and approached the measured
value. As for the IWP TPMS structure, the solution converged as I refined the mesh,
despite having a deviation to the measured values. This was due to the abundance of
sharp regions along the walls of the TPMS that ANSYS had difficulty to accurately
model.
Furthermore, I simulated the TGCs using different boundary condition (BC) approximations to observe the cathode and anode temperatures as well as their overall
∆T across the cell. For the TGC containing the Schwarz P geometry, Case C (constant anode temperature BC with TPMS conduction) was the most accurate while
Case D (convection BC at anode with TPMS conduction) deviated from the measured
values, had the most accurate ∆T and was well within the uncertainty bounds of the
measured values. Larger temperature fluctuations were seen closer to the cathode
while the effects steadily decrease as the fluid approaches the anode.
Moreover, the TGC containing the IWP structures presented interesting results.
The main deviation was from the cathode temperatures because a higher temperature
readings meant that more cells in the fluid domain were prone to diverging, thereby
resulting in a higher calculated cathode temperature. Simulating the TGC with the
Schwarz P geometry produced satisfactory results while the TGC using the IWP
geometry deviated due to the software limitations. Finally, the effects of natural
convection and TPMS on TGCs were studied and it was found that the absence of
natural convection lead to a higher ∆T while the absence of TPMS resulted in a more
uniform temperature distribution throughout the domain
Contributorsalweqayyan, yousef (Author) / Phelan, Patrick (Thesis advisor) / Rykaczewski, Konrad (Committee member) / Milcarek, Ryan (Committee member) / Arizona State University (Publisher)
Created2021