Thermodynamics Commons^™

Phonon Thermodynamics Of Bcc Zirconium With Machine Learning, Vanessa Judith Meraz

Open Access Theses & Dissertations

First principles-based simulations have allowed us to explore emerging phenomena in a variety of systems. Its steadfast practicality has led to an increase in molecular and materials design ranging from drug discovery to planetary formation. However ubiquitous in its field, one of its biggest drawbacks is its computational cost, notably so in molecular dynamics simulations. To counter this setback, there have been many leading efforts in machine learning methods, whether it be in algorithms or network architectures. Our contribution uses an active learning algorithm paired with a tensor field network, e3nn. By steadily feeding new data points to our model, …

Novel Thermal Coating For High-Speed Airplanes, Abinash Satapathy, Lakshay Battu, Liam Watson, Nazanin Rajabi

Symposium of Student Scholars

In comparison to various other materials, Carbon Fiber, specifically Carbon Fiber Reinforced Polymers (CFRP), is pre-eminent amongst other materials for use on aeronautical systems. Due to its high specific strength (strength-to-weight ratio), CFRP is prominent for carrying heavy loads while maintaining a lightweight build. However, when influenced by heat resulting from air resistance, CFRP is known to undergo serious degradation that would significantly decrease the effectiveness of the polymers. To prevent this degradation and maintain the strength of the CFRP, thermal protective layers (TPLs) are designed to shield the CFRP from heat exposure. This research is focused on the examination …

Chemical Thermodynamics—A Practical Wonderland, Rubin Battino, Trevor M. Letcher

Chemistry Faculty Publications

Chemical thermodynamics is frequently thought of as being a hard subject and quite abstract. In fact, it is one of the most practical of subjects when you consider that the field of chemical engineering (responsible for endless useful applications) is effectively applied chemical thermodynamics. In this essay, examples of these applications are given, especially with respect to sustainability. The essay first considers the limits of thermodynamics and the constraints put on it in terms of the rigorous definitions of the principal function’s energy, entropy, and Gibbs energy.

A Computational Fluid Dynamics Analysis Of The Temperature And Impurity Profiles In The Protodune-Sp Neutrino Detector, Jenna Harrison

Electronic Theses and Dissertations

Computational fluid dynamics (CFD) models of the ProtoDUNE single-phase detector were developed, refined, and analyzed. The ProtoDUNE single-phase detector is a prototype detector that is part of the Deep Underground Neutrino Experiment, an international research collaboration aimed at better understanding neutrinos and the role they play in our universe. The ProtoDUNE single-phase detector is used to gather data and inform design changes for the full-sized far detector prior to its construction. The effects of certain geometric features and heat sources on the thermal profiles within the liquid region of the detector were investigated in a set of parametric studies. The …

Thermochemical Water-Splitting Using Novel High-Entropy Perovskite Oxides, Hector Alexis De Santiago Hernandez

Graduate Theses, Dissertations, and Problem Reports (ETD)

In this project, we designed, synthesized, and tested the transformative (La_0.8Sr_0.2)(Mn_[1-x]/3Fe_[1-x]/3Co_xAl_[1-x]/3)O₃ (0 ≤ x ≤ 1.0) high-entropy perovskite oxides (HEPOs) as redox active oxygen carriers for thermochemical hydrogen production with improved stability, kinetics, and H₂ yield. The developed HEPOs form an R3c (hexagonal) phase and were successfully synthesized using both the Pechini and solid-state reactions with the latter synthesis being the primary source for testing. These innovative perovskites demonstrated an improved kinetics with oxygen surface exchange coefficient, k, greater than 7.5 x 10^-4 cm/s, …

A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath

Chemistry & Biochemistry Faculty Publications

We report and interpret recently recorded high-resolution infrared spectra for the fundamentals of the CH₂ scissors and CH stretches of gas phase cyclopentane at −26.1 and −50 ^○C, respectively. We extend previous theoretical studies of this molecule, which is known to undergo barrierless pseudorotation due to ring puckering, by constructing local mode Hamiltonians of the stretching and scissor vibrations for which the frequencies, couplings, and linear dipoles are calculated as functions of the pseudorotation angle using B3LYP/6-311++(d,p) and MP2/cc-pVTZ levels of theory. Symmetrization (D_5h) of the vibrational basis sets leads to simple vibration/pseudorotation Hamiltonians whose solutions …

Type-B Energetic Processes And Their Associated Scientific Implications, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

Recently, our work has identified two thermodynamically distinct types (A and B) of energetic processes naturally occurring on Earth. Type-A energy processes such as the classical heat engines, ATP hydrolysis, and many of the known chemical, electrical, and mechanical processes apparently follow well the second law of thermodynamics; Type-B energy processes, for example, the newly discovered thermotropic function that isothermally utilizes environmental heat energy to do useful work in driving ATP synthesis, follow the first law of thermodynamics (conservation of mass and energy) but do not have to be constrained by the second law, owing to its special asymmetric functions. …

Study Guide Generation In Chemical Engineering Thermodynamics: A Comparison Between Individual And Group Preparation, William Brown

Williams Honors College, Honors Research Projects

Thermodynamics is an essential course in the chemical engineering curriculum. Thermodynamics requires the use of many equations and rules that use subtle concepts from math, physics, and chemistry. To assist students with using these equations and recalling rules on exams, students are often permitted a “study guide” to use on the exams to help avoid rote memorization. Study guide construction is an environment in which students learn, and learning has been shown to improve when collaboration is involved. In this research, students will construct study guides individually for one exam, and in teams for one exam. Students will answer questions …

Development Of Advanced Models For Pre-Ignition Prediction In Gas Engines And Analytical Model For Wallfilm Evaporation, Ankith Ullal

Dissertations, Master's Theses and Master's Reports

Ever-changing regulations aimed at improving efficiency and reducing harmful emissions have resulted in many power-generation device (engine) manufacturers to adopt new strategies. Computer simulation of these new strategies of power generation requires more accurate and higher fidelity modelling tools. In the present study, two such models are developed. The first model deals with pre-ignition phenomena driven by lubricant (lube) oil in natural gas engines and the second model is relevant to prediction of wallfilm evaporation by employing analytical solutions to transport governing equations for boundary layers.

Pre-ignition in engines has been the subject of current research with the advent of …

Investigations Of The Therman Treatment Of Sodium Thiosulfate In Gas Streams For The Removal Of I2, Anjeza Arapi

Dissertations and Theses

The aim of this work was to study the performance of sodium thiosulfate in several systems. Sodium thiosulfate decomposition and SO2 conversion were analyzed using thermogravimetric analysis combined with chromatographic techniques. Thermogravimetric analysis (TGA) measurements determined the decomposition of the acidification reaction of 30% sodium thiosulfate solution in a 14% carbon dioxide (CO2) atmosphere and 1% hydrochloric acid (HCl) solution in the temperature regime of 300 - 750 K. Sodium thiosulfate and sulfur dioxide (SO2) are considered effective methods for removing iodine (I2) from air and flue-gas streams respectively. In acid containing gas-streams where the SO2 content is determined by …

Advanced Process Modeling And Optimization Of Amine-Based Carbon Capture Process, Paul Jide Terhemba Akula

Graduate Theses, Dissertations, and Problem Reports (ETD)

With the rise of carbondioxide (CO2) concentration in the atmosphere to more than 400 parts per million (ppm), research efforts have been focused on achieving net-zero carbon emission technologies. Post-combustion CO2 capture (PCC) is a key strategy in reducing CO2 emissions. Amine-based CO2 capture is the baseline technology for retrofitting existing power stations. However, the integration of amine-based PCC technology with power plants to reduce greenhouse gas emissions incurs a high energy penalty, decreasing a powerplant’s efficiency by about 23 percentage points. Understanding the capture plant dynamics plays an important role in its technical and economic performance. Rigorous models are …

The Utilization And Loss Of Available Energy In Aerospace Systems, Mohammad Abbas

Doctoral Dissertations

“Theoretical principles and analytical methodology for the control volume-based energy availability methodology for aerospace vehicles are developed; applications are made to jet-propelled and rocket-propelled vehicles as well as to stand-alone engine systems. Energy availability utilization characteristics of a modeled turbojet engine are studied across a wide range of operating conditions of throttle setting, flight altitude, and flight Mach number. The method is also extended to consider jet-powered vehicles. Fundamental principles regarding entropy generation and energy availability are developed, including directly linking entropy generation and maximum range and endurance of a powered aircraft. Theory and application of the energy utilization methodology …

Thermoeconomic Analysis And Multi-Objective Optimization Of A Novel Trigeneration System Consisting Of Kalina And Humidificationdehumidification Desalination Cycles, Pooria Behnam, Meysam Faegh, Iman Fakhari, Pouria Ahmadi, Ehsan Faegh, Marc A. Rosen

Research outputs 2022 to 2026

Low-temperature geothermal heat sources have the highest share of geothermal energy in the world. Utilization of these heat sources for energy and freshwater generation can play an important role in meeting energy and freshwater demands. To do so, this study aims to propose a novel trigeneration cycle powered by low-temperature geothermal sources. The proposed system, which is an integration of Kalina and humidification-dehumidification (HDH) cycles, is used for the generation of electricity, heating, and freshwater. For the Kalina cycle, an evaporative condenser is used. It also acts as a humidifier and heater of the humidification-dehumidification desalination cycle, resulting in a …

A Vacuum-Driven Distillation Technology Of Aqueous Solutions And Mixtures, Guo Guangyu

Dissertations

Distillation of aqueous solutions and aqueous mixtures has vast industrial applications, including desalination, wastewater treatment, and fruit juice concentration. Currently, two major distillation technologies are adopted in the industry, membrane separation and thermal distillation. However, both of them face certain inevitable drawbacks. Membrane separation has disadvantages as relying on high-grade energy, requiring membrane, fouling problem, narrow treatment range, limited scalability, and vibrating and noisy operating conditions. Traditional thermal distillation technologies can avoid above concerns but has other shortcomings, such as relatively low energy efficiency and yield rate, complicated and bulky system structure, and scaling problem.

This project proposes an innovative …

Numerical Investigation On The Effect Of Spectral Radiative Heat Transfer Within An Ablative Material, Raghava S. C. Davuluri, Rui Fu, Kaveh A. Tagavi, Alexandre Martin

Mechanical Engineering Faculty Publications

The spectral radiative heat flux could impact the material response. In order to evaluate it, a coupling scheme between KATS - MR and P1 approximation model of radiation transfer equation (RTE) is constructed and used. A Band model is developed that divides the spectral domain into small bands of unequal widths. Two verification studies are conducted: one by comparing the simulation computed by the Band model with pure conduction results and the other by comparing with similar models of RTE. The comparative results from the verification studies indicate that the Band model is computationally efficient and can be used to …

Nonmetallic Jet Impingement Thermal Management For Power Electronics Via Additive Manufacturing, Reece Whitt

Graduate Theses and Dissertations

The increase in energy demanded by transportation and energy sectors has necessitated highly efficient thermal management for reliable power electronics operations. Conventional cooling techniques are limited by their inability to target switching location hot spot temperatures, leading to non-uniform thermal gradients. These devices, such as cold plates and heat sinks, also utilize heavy metallic structures that can accentuate electromagnetic interferences generated by high voltage switching processes. This work proposes a non-metallic jet impingement cooler for more customized thermal management, while simultaneously reducing the harmful effects of electromagnetic interferences. Additive manufacturing is utilized to enable jet impingement zones to target individual …

Supercritical Co2 Recompression Closed Brayton Cycle Analysis, Andres Eduardo Gutierrez Hernandez

Open Access Theses & Dissertations

On this research, the results of an analysis made of a Supercritical Carbon Dioxide (sCO2) Recuperated Closed Brayton Cycle (RCBC) done by performing theorical calculations and comparing it to the results obtained with the use of the software ASPEN Plus will be presented. To demonstrate and determine that this software is a useful tool for modeling the proposed type of cycle, a preliminary comparison was made to verify with previous studies found in literature. A comparison and analysis between the possible working fluids and thermal energy sources was also performed to emphasize the decision of using CO2 as the cycle …

Computational Sodium Heat Pipe Simulation In Three Dimensions For Transient Nuclear Reactor Analysis With Variable Surface Heat Flux, Valerie Jean Lawdensky

UNLV Theses, Dissertations, Professional Papers, and Capstones

Heat pipes are used to transfer heat through phase change in a liquid/vapor contained in a metal tube. They are passive devices that require no pumps to circulate the fluid and can transfer heat far more efficiently than a solid copper rod of the same diameter. They are commonly used in laptop computers where copper heat pipes filled with water take heat away from the CPU and transfer the heat to air through a heat exchanger. Heat pipes were also used in the Kilopower nuclear reactor where higher temperatures required sodium as the working fluid with stainless steel tubes. Computer …

Experimental Heat Transfer Investigations Of A Double Pipe U-Tube Heat Exchanger Equipped With Twisted Tape And Cut Twisted Tape Internals, Raj Kumar Nayak Maloth, Glen Cletus Dsouza, Swarna Mayee Patra

Mechanical and Materials Engineering Publications

For several decades, the use of heat exchangers for both heating and cooling applications has been established in industries ranging from process to space heating. Out of the various types of heat exchangers, U-tube heat exchangers are preferred owing to their abilities to handle larger flowrates and their simplicity in construction. U-tube exchangers are often equipped with innards of various forms which facilitate higher heat transfer rates and thermal efficiencies. Although higher heat transfer rates have been established with the addition of internals, there is a lack of coherence on the underlying complex physical phenomena such as heat transfer boundary …

Fully Coupled Internal Radiative Heat Transfer For The 3d Material Response Of Heat Shield, Raghava S. C. Davuluri, Rui Fu, Kaveh A. Tagavi, Alexandre Martin

Mechanical Engineering Faculty Publications

The radiative transfer equation (RTE) is strongly coupled to the material response code KATS. A P-1 approximation model of RTE is used to account for radiation heat transfer within the material. First, the verification of the RTE model is performed by comparing the numerical and analytical solutions. Next, the coupling scheme is validated by comparing the temperature profiles of pure conduction and conduction coupled with radiative emission. The validation study is conducted on Marschall et al. cases (radiant heating, arc-jet heating, and space shuttle entry), 3D Block, 2D IsoQ sample, and Stardust Return Capsule. The validation results agree well for …

Investigation Of Iron-Nickel Based Nanoparticles As Catalysts For Oxygen Evolution Reaction (Oer), Prashant Acharya

Graduate Theses and Dissertations

Hydrogen fuel is increasingly seen as an appealing alternative by both the scientific and the industrial communities in the drive towards a clean energy future. Hydrogen, unlike fossil-based fuels, does not release carbon dioxide, a chief component of greenhouse gases, upon combustion. However, more than 95% of the hydrogen in the world is still produced by burning fossil fuels as this method is currently the only economically feasible option at a large industrial scale.

Water electrolysis shows a lot of potential in both hydrogen generation and in the storage of energy from renewable sources such as wind and sunlight. Likewise, …

A Portable Point-Of-Care Device Using Joule Heating And Latent Energy Storage For The Temperature Regulation Of Isothermal Nucleic Acid Amplification Tests, Aubrey Lynn Schultz

Graduate Theses and Dissertations

Accurate and early diagnosis of infectious diseases extremely important. Rapid diagnosis allows for effective treatment and increases the chance for recovery without complications. Additionally, the ability to test the populace frequently, swiftly, and affordably significantly aids in containing wide-scale outbreaks. In terms of specificity and sensitivity, nucleic acid amplification tests (NAAT) are one of the best options for diagnosing infectious diseases. Isothermal NAATS present a unique opportunity to create diagnostic tests deployed at a Point-of-Care (POC) level. Specifically, loop-mediated isothermal amplification (LAMP) and recombinase polymerase amplification (RPA) have the potential to deliver reliable POC diagnostics in low-resource settings. When designing …

Distributed Modeling Approach For Electrical And Thermal Analysis Of High-Frequency Transistors, Amirreza Ghadimi Avval

Graduate Theses and Dissertations

The research conducted in this dissertation is focused on developing modeling approaches for analyzing high-frequency transistors and present solutions for optimizing the device output power and gain. First, a literature review of different transistor types utilized in high-frequency regions is conducted and gallium nitride high electron mobility transistor is identified as the promising device for these bands. Different structural configurations and operating modes of these transistors are explained, and their applications are discussed. Equivalent circuit models and physics-based models are also introduced and their limitations for analyzing the small-signal and large-signal behavior of these devices are explained. Next, a model …

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 …

Predicting Henry's Law Constants Of Volatile Organic Compounds Present In Bourbon Using Molecular Simulations., Christopher A Abney

Electronic Theses and Dissertations

Henry’s Law describes the partitioning of molecules into liquid and gas phases at low concentrations. Henry’s Law, which is based upon a species-dependent constant and the gas phase partial pressure, is useful for predicting phase behavior of dilute solutes. However, Henry’s Law constants are difficult to measure experimentally or to predict using structure-property or thermodynamic models. Herein, molecular simulations were used to calculate Henry’s Law constants for 18 volatile organic compounds (VOCs) present in bourbon. The novel simulations analyzed solvation thermodynamics of small organic molecules in 120 proof ethanol. A fast-growth non-equilibrium free energy method was used in which the …

Graphical Design And Analysis Of Mass Exchange Networks Using Composition Driving Forces, Nessren Mohamed Farrag, Dina Ahmed Kamel, Ayat Ossama Ghallab, Mamdouh Ayad Gadalla, Mai Kamal Fouad

Chemical Engineering

Pinch analysis is a methodology for minimizing energy and mass consumption in different industries. It has been widely applied for more efficient processes. This study presents a new graphical-approach to analyze and design Mass Integration (MI) and exchange networks that follows Pinch principles to guarantee maximum mass recovery with minimum losses. This technique uses the composition driving forces in network representation as it rules the mass transfer between streams. The proposed approach can be applied on both existing mass networks as well as new ones. This graphical representation a visual descriptive design tool to describe and explain the details of …

Relationship Between Thermal Conductivity And Free Electrons In Metal, Yansong Liu

Senior Theses

An experiment was designed and conducted to explore the relationship between thermal conductivity with free electrons in metal. In the experiment, copper, iron, aluminum, and titanium rods with close diameters were used to carry out the experiment. Each rod was heated up by a heat unit at one end while cooled on the other end with a heat sink to maintain a steady state. DC current was applied to rods in the direction along, as well as against, the heat flow. Thermal conductivities were measured in these two situations for each rod. Results showed electrons do dominate thermal flow inside …

Thermal And Thermophysical Properties Of Anionic Amines And Their Aqueous Solutions For Co2 Capture In Confined Environments, Randi Swanson

Honors Theses

Air revitalization for the International Space Station (ISS) has been identified by NASA as a mission critical need which requires improvement. The current method uses13X zeolite, a solid adsorbent, to adsorb carbon dioxide. While this is effective, the zeolite adsorbent produces dust that is unwelcome on the space station. Furthermore, the adsorbentis too sensitive to humidity in moderate temperature gas streams [1]. Aqueous solutions of ionic amines show promise as a safe and efficient solution, as they do not volatilize and are not water sensitive [2]. Specifically, anionic amines have the most potential because of the amine functional group’s ability …

Understanding Absorption, Supersaturation, And Drug Activity In Solution: Working Towards Developing A More Biorelevant Media, Freddy Arce

Theses and Dissertations--Pharmacy

With the looming dominance of poorly water-soluble chemical entities within the pharmaceutical pipeline, the pharmaceutical industry has leaned on the use of supersaturating drug delivery systems (SDDSs) to achieve efficacious concentrations within the gastrointestinal fluids. SDDSs aim to achieve concentrations in solutions greater than the solubility of the lowest energy crystalline form. However, the generation of supersaturated solutions of active pharmaceutical ingredients (APIs) creates a strong crystallization potential, which is undesirable.

In product development, supersaturating products often fail in Phase I and Phase II clinical trials due to poor oral bioavailability and a lack of in vivo efficacy. Pre-clinical testing …

Testing The Effectiveness Of Various Fabrics For Use In Protective Face Coverings, Isaac Daley

Williams Honors College, Honors Research Projects

Facemask requirements have been heavily implemented as a result of the COVID-19 pandemic. The purpose of this study was to test various fabrics that could be used in face coverings and determine which materials are best for reducing virus transmission rates. Of the seven fabrics tested, five were conventional home-use fabrics and the other two were surfaces modified with hydrophobic organosilanes. Wettability and droplet adherence tests were performed on each material. The materials that performed the best were decyltrichlorosilane (DTS) modified cotton, perfluorotrichlorosilane (FTS) modified cotton, and polyester. Contact angles for water droplets on these fabrics were 106°, 93°, and …