Thermodynamics Commons^™

Development Of A Signature Model For Predicting Normal Boiling Point Using Machine Learning, Mackenzie Karabin

Williams Honors College, Honors Research Projects

The goal of this project was to utilize the Signature molecular descriptor to construct a predictive model for computing the normal boiling point using a 4856-compound dataset. The final model intends to be applied to screening compounds whose experimental normal boiling point values are not readily available. Compounds were deconstructed into their height-1 atomic Signatures, resulting in 225 unique descriptors for the dataset, which were used as independent variables for creating the model. Machine learning (ML) techniques were employed to evaluate the applicability and accuracy of different ML models for predicting normal boiling point using the Regression Learner App in …

Novel Nanocomposite Of Carbonized Chitosan-Zinc Oxide-Magnetite For Adsorption Of Toxic Elements From Aqueous Solutions, Dalia A. Ali Eng, Ganna Gaber Ismail Eng.

Chemical Engineering

Herein, a novel nanocomposite (carbonized chitosan-zinc oxide-magnetite, CCZF) was developed to effectively remove toxic elements in water remediation. Combining the high adsorption capacities of chitosan with the magnetic properties of magnetite and the chemical stability of zinc oxide, the combination of these unique properties makes it an efficient and versatile material that offers a sustainable solution for water purification. The (CCZF) nanocomposite was synthesized through the coprecipitation method and characterized using various techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), Brunauer–Emmett–Teller (BET) analysis, X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and zeta potential analysis. The results showed …

Efficient Phosphate Removal From Water Using Ductile Cast Iron Waste: A Response Surface Methodology Approach, Mai Hassan Dr., Nada Alkhashab Eng., Ahmed Osman Dr., Dalia A. Ali Eng

Chemical Engineering

Water scarcity is a critical issue worldwide. This study explores a novel method for addressing this issue by using ductile cast iron (DCI) solid waste as an adsorbent for phosphate ions, supporting the circular economy in water remediation. The solid waste was characterized using XRD, XRF, FTIR, and particle size distribution. Wastewater samples of different phosphate ion concentrations are prepared, and the solid waste is used as an adsorbent to adsorb phosphate ions using different adsorbent doses and process time. The removal percentage is attained through spectrophotometer analysis and experimental results are optimized to get the optimum conditions using Design …

Improving Static Cold Storage Life Of The Human Heart Before Transplant, Juan Sebastian Rodriguez Paez

Theses and Dissertations

Organ storage and transportation are critical steps for the success of organ transplantation. Static cold storage (SCS) of hearts for heart transplantation (HTx) remains the standard approach. However, SCS may involve damage to the tissue resulting from extended hypothermic preservation, potentially affecting organ viability. More over, the temperature distribution on and within the heart is unknown during heart transplantation. Therefore, there is an interest to study different stages of the heart transplantation process towards determining the 3D temperature distribution on and within the heart. There could be a possibility of having a hypothermic injury in different parts of the heart …

Benchmarking Of A Sco2 Heat Exchanger Flow Loop, David Velasco

Doctoral Dissertations and Master's Theses

Heat transfer of supercritical carbon dioxide (sCO2) was studied experimentally by commissioning a sCO2 flow loop featuring a horizontal tube-in-tube counterflow heat exchanger with a circular cross section. The main objective was to establish experimental heat transfer research capabilities for sCO2 at Embry-Riddle Aeronautical University’s (ERAU) Thermal Science Lab. sCO2 experiences a drastic change in thermophysical properties near its critical point that results in unique heat transfer characteristics. The high pressures at which sCO2 exists make the large gradients in thermophysical and transport properties difficult to study, experimentally and numerically. However, understanding the heat transfer characteristics and thermophysical behavior of …

Type-B Energetic Processes: Their Identification And Implications, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

We have now identified two thermodynamically distinct types (A and B) of energetic processes naturally occurring on Earth. Type-A energy processes, such as classical heat engines, apparently well follow the second law of thermodynamics; Type-B energy processes, such as the newly discovered thermotrophic function that isothermally utilizes environmental heat energy to perform 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 their special asymmetric functions. Several Type-B energy processes such as asymmetric function-gated isothermal electricity production and epicatalysis have …

Assessing The Thermodynamic Potential Of Deep Eutectic Solvents In The Absorption Of Greenhouse Gases Through Computational Methods., Thomas Michael Quaid

Theses and Dissertations

Greenhouse gas (GHG) capture is a fundamental technology in the fight against climate change. Some species of devastating GHGs like fluorinated compounds are released directly to the air from industrial processes. Some GHGs are co-produced in sustainably derived biofuels which require absorptive upgrading. The development of more efficient, cost effective, and environmentally friendly methods of capturing GHG’s from pollutant sources and industrial streams is of utmost importance in the fight against climate change. Deep eutectic solvents have entered the separations stage as potential disruptors to conventional solvent choices for a variety of applications. Deep eutectic solvents (DES) are compounds of …

Fugacity-Based Lattice Boltzmann Method For Multicomponent Multiphase Systems, Muzammil Soomro, Luis F. Ayala, Cheng Peng, Orlando M. Ayala

Engineering Technology Faculty Publications

The free-energy model can extend the lattice Boltzmann method to multiphase systems. However, there is a lack of models capable of simulating multicomponent multiphase fluids with partial miscibility. In addition, existing models cannot be generalized to honor thermodynamic information provided by any multicomponent equation of state of choice. In this paper, we introduce a free-energy lattice Boltzmann model where the forcing term is determined by the fugacity of the species, the thermodynamic property that connects species partial pressure to chemical potential calculations. By doing so, we are able to carry out multicomponent multiphase simulations of partially miscible fluids and generalize …

More On The Demons Of Thermodynamics, Daniel P. Sheehan, Garret Moddel, James W. Lee

Chemistry & Biochemistry Faculty Publications

No abstract provided.

The Design And Economic Optimization Of A Warehouse Refrigeration System, Hannah Talbot

Honors Theses

The purpose of this project was to design a cool warehouse refrigeration system for Acme Frozen Foods, Inc located in Newark, New Jersey. The refrigeration system was used to cool eighteen 300,000 ft³ refrigerated units (200 ft x 100 ft x 15 ft), each requiring 200 cooling tons of refrigeration at a level of 0 F. The scope of this project included determining the appropriate refrigeration cycle, selecting the most desirable refrigerant, and temperature ranges to optimize the performance of the system. This project also considered the economic cost of the power needed to run the refrigerated units and …

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.

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 …

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 …

A Computational Investigation Of The Interstitial Oxidation Thermodynamics Of A Mo-Nb-Ta-W High Entropy Alloy Beyond The Dilute Regime, Adib J. Samin

Faculty Publications

High entropy alloys (HEAs) are promising candidates for high-temperature structural material applications. Oxidation is a major factor that must be accounted for when designing such materials and it is thus important to study the oxidation behavior of HEAs to enable the optimum design of next generation materials. In this study, the thermodynamic behavior of interstitial oxygen in a Mo-Nb-Ta-W high entropy alloy was explored beyond the dilute limit. This was accomplished by sampling configurations of the HEA and HEA-oxygen systems from an isothermal–isobaric ensemble using a series of first-principle-based Monte Carlo simulations. It was found that the interstitial oxygen had …

What Difference Does A Catalyst Make?, Tammy Guthrie, Mike Jackson, Holly Haney

High School Lesson Plans

Students will use different catalysts for the decomposition of Hydrogen Peroxide, to determine if different catalysts affect the energy that is generated during the reaction.

Theoretical Investigations Of The Electronic, Magnetic, And Thermoelectric Properties Of Transition-Metal Based Compounds, Haleoot Edaan Raad

Graduate Theses and Dissertations

The electronic, magnetic, and thermoelectric properties of transition-metal based compounds were investigated by using the density functional theory and Boltzmann transport formalism. It was found that the Co-based Heusler compounds and InSe monochalcogenide are among the materials that may be used for future thermoelectric devices. Furthermore, the investigation showed that the quaternary Heusler compounds, such as, CoFeYGe, where Y is Ti or Cr, are half-metallic ferromagnetic materials with full electron spin polarization. The lattice thermal conductivity (κL) was found to decrease for these alloys as the temperature increases. The present investigation indicated that the phonon optical modes have a major …

Introducing Concept Maps In Undergraduate Thermodynamics, Jessie Lofton

ASEE IL-IN Section Conference

Concept maps, also called mind maps, are a widely utilized educational tool. While numerous studies cite the benefits of concept mapping as a tool for student learning, the use of concept maps is more common in non-engineering disciplines. This study examines student perceptions and academic performance in an undergraduate, introductory Thermodynamics course for students majoring in Mechanical Engineering. The pedagogical approach includes incorporating student-developed concept maps, as well as an interactive study tool for First Law analysis. Qualitative and quantitative results are presented. Results are limited to a single institution and a small sample size of students. Future work will …

Thermodynamics Of Concentrated Solid Solution Alloys, Michael C. Gao, Chuan Zhang, Pan Gao, Fan Zhang, Lizhi Ouyang, Michael Widom, Jeffrey A. Hawk

Mathematical Sciences Faculty Research

This paper reviews the three main approaches for predicting the formation of concentrated solid solution alloys (CSSA) and for modeling their thermodynamic properties, in particular, utilizing the methodologies of empirical thermo-physical parameters, CALPHAD method, and first-principles calculations combined with hybrid Monte Carlo/Molecular Dynamics (MC/MD) simulations. In order to speed up CSSA development, a variety of empirical parameters based on Hume-Rothery rules have been developed. Herein, these parameters have been systematically and critically evaluated for their efficiency in predicting solid solution formation. The phase stability of representative CSSA systems is then illustrated from the perspectives of phase diagrams and nucleation driving …

Computational Modeling Of High-Entropy Alloys: Structures, Thermodynamics And Elasticity, Michael C. Gao, Pan Gao, Jeffrey A. Hawk, Lizhi Ouyang, David E. Alman, Mike Widom

Mathematical Sciences Faculty Research

This article provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal …

Unique Characterization Of Materials With Memory, John Murrough Golden

Articles

In general, materials with linear memory constitutive relations are characterized by a relaxation function. This leads to a situation where the free energy for most materials with memory is not unique. There is a convex set of free energy functionals with a minimum and a maximum element. An alternative procedure is proposed which characterizes a material by the kernel of the rate of dissipation functional. Using some recent results, we find that a unique free energy and relaxation function may then be deduced. An example is given for discrete spectrum materials. Also, the new results are used to show that …

Prediction Of Vapor/Liquid Equilibrium Behavior From Quantum Mechanical Data, Marshall J. Gnap

Williams Honors College, Honors Research Projects

MOSCED (Modified Separation of Cohesive Energy Density) is a particularly attractive model for activity coefficients because it offers intuitive insights into how to tune solvent-solute interactions to achieve optimized formulations. Unfortunately, only 133 compounds have been characterized with the MOSCED method. Furthermore, there is no convenient method for extending MOSCED predictions to new compounds. The hypothesis of the present research is that the surface charge density of a molecule, once normalized over the molecule surface area, provided graphically by a σ-profile from density functional theory (DFT) computations, can be used to estimate the parameters used in the MOSCED model. DFT …

Measurements And Modeling Of Hydrocarbon Mixture Fluid Properties Under Extreme Temperature And Pressure Conditions, Babatunde A. Bamgbade

Theses and Dissertations

Knowledge of thermodynamic fluid properties, such as density and phase behavior, is important for the design, operation, and safety of several processes including drilling, extraction, transportation, and separation that are required in the petroleum. The knowledge is even more critical at extreme temperature and pressure conditions as the search for more crude oil reserves lead to harsher conditions. Currently, there is dearth of experimental data at these conditions and as such, the predictive capability of the existing modeling tools are unproven. The objective of this research is to develop a fundamental understanding of the impact of molecular architecture on fluid …

Mixed Surfactant Systems: Thermodynamics And Applications In Metal Oxide Imprinting, Suvid Joshi

Theses and Dissertations--Chemical and Materials Engineering

In this work we study mixtures of cationic surfactant (CTAB) and sugar based surfactant(s) (octyl beta-D-glucopyranoside (C8G1), dodecyl maltoside (C12G2) and octyl beta-D-xylopyranoside (C8X1)) to understand the non-ideal thermodynamic behavior of the mixtures of cationic and non-ionic surfactants in water and synthesis of imprinted materials. The thermodynamics of micellization, mixing and dilution of these systems are studied using Isothermal Titration Calorimetry (ITC) and the experimental data obtained are modeled with a pseudo-phase separation model with non-ideal mixing described by regular solution theory. It is shown that a model accounting for enthalpy of demicellization and enthalpy of dilution based on McMillan-Mayer …

Updates To A Sequence Of Thermodynamics Experiments For Mechanical Engineering Technology Students, Roger A. Beardsley

All Faculty Scholarship for the School of Graduate Studies and Research

This paper presents an outline of thermodynamics experiments and lab activities that accompany the introductory thermodynamics course for Mechanical Engineering Technology juniors at Central Washington University (CWU) in Ellensburg, Washington. It outlines and describes the current suite of thermodynamics lab activities, comparing the current suite of seven lab activities to a sequence outlined in an ASEE conference paper presented in 1995. Some lab activities in that paper have been replaced, while others have been updated. For example an experiment to measure the Joule-Thomson coefficient has been replaced with a First Law energy balance activity and the former First Law experiment …

Order-Disorder Transition Of Aragonite Nanoparticles In Nacre, Zaiwang Huang, Xiaodong Li

Faculty Publications

Understanding nacre’s bottom-up biomineralization mechanism, particularly, how individual aragonite platelets are formed, has long remained elusive due to its crystallographic peculiarity and structural complexity. Here we report that crystallographic order-disorder transition can be triggered within individual aragonite platelets in pristine nacre by means of heat treatment and/or inelastic deformation, offering a unique opportunity to discriminate mysterious aragonite nanoparticles in transmission electron microscopy. Our findings unambiguously uncover why aragonite nanoparticles in pristine nacre have long been inaccessible under TEM observation, which is attributed to the monocrystal-polycrystal duality of the aragonite platelet. The underlying physical mechanism for why an individual aragonite platelet …

Scaling Properties At Freeze-Out In Relativistic Heavy-Ion Collisions, M. M. Aggarwal, Z. Ahammed, A. V. Alakhverdyants, I. Alekseev, J. Alford, B. D. Anderson, S. Bueltmann, I. Koralt, D. Plyku, Star Collaboration

Physics Faculty Publications

Identified charged pion, kaon, and proton spectra are used to explore the system size dependence of bulk freeze-out properties in Cu+Cu collisions at √sNN=200 and 62.4 GeV. The data are studied with hydrodynamically motivated blast-wave and statistical model frameworks in order to characterize the freeze-out properties of the system. The dependence of freeze-out parameters on beam energy and collision centrality is discussed. Using the existing results from Au + Au and pp collisions, the dependence of freeze-out parameters on the system size is also explored. This multidimensional systematic study furthers our understanding of the QCD phase diagram revealing the importance …

Demonstration Of A Strategy To Perform Two-Dimensional Diode Laser Tomography, Ryan N. Givens

Theses and Dissertations

Demonstration of a strategy to perform two-dimensional diode laser tomography using a priori knowledge from symmetry arguments and computational fluid dynamic (CFD) calculations is presented for a flat flame burner. The strategy uses an optimization technique to determine flame diameter and location using a vector quantization approach. Next, the variance in a training set, produced from CFD calculations, is captured using principal components analysis. The information in the training set allows interpolation between beam paths resulting in temperature and density maps. Finally, the TDLAS temperature and density maps are shown to agree with traditional thermocouple measurements of the flat flame …

A Study Correlating Entropy Generation To Parameters Characterizing Thermal Comfort In A Conditioned Room, Sai Shrinivas Sreedharan

Mechanical & Aerospace Engineering Theses & Dissertations

Although significant advances have been made to analyze and study a room as an open thermodynamic system experiencing indoor airflow and heat exchanges with surroundings, studies incorporating entropy generation in the analysis have been sparse. This study focuses on correlating indoor thermal comfort with entropy generation, which hopefully will result in efficient utilization of energy supplied to the system. The problem that this thesis attempts to solve involves calculation of entropy production in conditioned space and its correlation to parameters that characterize thermal comfort. Thermal comfort in a conditioned space is governed by many thermal, mechanical and psychrometric parameters. The …

Cycle Performance Of A Pulse Detonation Engine With Supercritical Fuel Injection, Timothy M. Helfrich

Theses and Dissertations

Pulse detonation engines (PDE) rely on rapid ignition and formation of detonation waves. Because hydrocarbon fuels are composed typically of long carbon chains that must be reduced in the combustion process, it would be beneficial to create such reduction prior to injection of fuel into the engine. This study focused on PDE operation enhancements using dual detonation tube, concentric-counter-flow heat exchangers to elevate the fuel temperature up to supercritical temperatures. Variation of several operating parameters included fuel type (JP-8, JP-7, JP-10, RP-1, JP-900, and S-8), ignition delay, frequency, internal spiral length, and purge fraction. To quantify the performance, four key …

Effects Of Radiative Interactions In Molecular Gases Under Local And Nonlocal Thermodynamic Equilibrium Conditions, Manoj Kumar Jha

Mechanical & Aerospace Engineering Theses & Dissertations

Basic formulations, analyses, and numerical procedures are presented to investigate radiative heat interactions in diatomic and polyatomic gases under local and nonlocal thermodynamic equilibrium conditions. Essential governing equations are presented for both gray and nongray gases. Information is provided on absorption models, relaxation times, and transfer equations. Radiative flux equations are developed which are applicable under local and nonlocal thermodynamic equilibrium conditions.

The problem is solved for fully developed laminar incompressible flows between two parallel plates under the boundary condition of a uniform surface heat flux. For specific applications, three diatomic and three polyatomic gases are considered. The results are …