Chemical Engineering Commons^™

Applications For The Quasi-Atomic Orbital And Constrained Density Functional Theory Methods On Catalytic Reactions, Alvaro David Loaiza Orduz

LSU Doctoral Dissertations

Selective activation of C–O, C–H, and C–C bonds underpins biomass upgrading, alkane functionalization, and CO₂ conversion. Despite their importance, the electronic factors governing catalytic performance remain incompletely understood, and many industrial processes still rely on empirical trends or material-specific observations. This dissertation addresses this gap by applying density functional theory (DFT), thermodynamic decomposition, and electronic-structure analysis to identify unifying principles of reactivity across transition-metal phosphides, vanadate oxides, copper-based electrocatalysts, and mixed IrO₂–RuO₂ layers. This work examines how charge transfer, orbital localization, and ligand-induced perturbations control reaction pathways in diverse catalytic systems. C–O bond scission in 2-methyltetrahydrofuran (MTHF) and methanol was …

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 …

Efficient Phosphate Removal From Water Using Ductile Cast Iron Waste: A Response Surface Methodology Approach, Mai Hassan Roushdy Dr., Nada Amr El-Khashab Eng,, Ahmed Ibrahim Osman Dr., Dalia Amer Ali Dr.

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 …

Effect Of Local Chain Stiffness On Oligomer Crystallization From A Melt, Pierre Kawak, Christopher Akiki, Douglas R. Tree

Faculty Publications

While the process by which a polymer crystal nucleates from the melt has been extensively studied via molecular simulation, differences in polymer models and simulated crystallization conditions have led to seemingly contradictory results. We make steps to resolve this controversy by computing low-temperature phase diagrams of oligomer melts using Wang-Landau Monte Carlo simulations. Two qualitatively different crystallization mechanisms are possible depending on the local bending stiffness potential. Polymers with a discrete bending potential crystallize via a single-step mechanism, whereas polymers with a continuous bending potential can crystallize via a two-step mechanism that includes an intermediate nematic phase. Other model differences …

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 …

The Design Estimate Of A Warehouse Refrigeration System, Jackson Dear

Honors Theses

The intention of this project was to provide a design and cost estimate for the refrigeration systems within an industrial cold storage distribution center for Magnolia Country Frozen Foods, Inc. in East Rutherford, NJ. The facility includes eighteen 300,000 ft3 units (200 ft x 100 ft x 15 ft). These units require 200 tons of refrigeration at a maintained temperature of 0oF. This project's scope included choosing an optimal refrigeration system, selecting a refrigerant for use within the system, and providing a cost estimate for the purchase of the refrigeration system equipment and for the yearly cost associated with running …

Development And The Use Of A New Kinetically Limited Linear Driving Force Model For Diffusion-Based Adsorptive Separations, Sulaimon Adedayo Adegunju

Theses and Dissertations

A new kinetically limited linear driving force (KLLDF) model, in terms of a modified extended Langmuir (EL) isotherm, was developed. This KLLDF model augments the equilibrium driving force in the linear driving force (LDF) model in such a way that the equilibrium loading of each component in the LDF model depends on the actual, kinetically limited, loading of the other components in a gas mixture, not their partial pressures. In contrast, the LDF model assumes the presence of a slower diffusing adsorbate in a gas mixture affects the equilibrium of a faster diffusing adsorbate in a pore structure via its …

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.

Anion Alloying Of Iii-V Semiconductors For Water Splitting., Sonia Calero-Barney

Electronic Theses and Dissertations

The challenge of solar energy conversion and storage translates into the discovery and development of semiconductor materials that can transform sunlight energy into electricity and/or high-energy-density fuels in a cost-effective way. From the solar energy conversion perspective, cation-alloyed III-V solar cells hold record-breaking energy conversion efficiencies, while anion-alloyed III-V’s are particularly interesting for photoelectrochemical hydrogen generation. The major challenge for the adoption of III-V-based technologies lies in the high manufacturing costs of established synthesis techniques and the difficulty to control the composition of ternary alloys. One of the materials investigated in this work is GaSb_zP_1-z. Thermodynamic …

Study Thermodynamics Of The Magnetite Sulfidation In Copper Smelting Processes, A S. Khasanov, Q T. Ochildiyev, B T. Berdiyarov, Sh T. Khojiev, S T. Matkarimov

Technical science and innovation

The article discusses the problem of reducing the amount of magnetite in the impregnation of copper in the slag generated after the conversion process in copper production in the furnace to reduce slag. Accordingly, a method of lowering magnetite by sulfidation has been proposed, using elemental sulfur as a local and relatively inexpensive sulfiding-reducing agent. The mechanism of chemical phenomena occurring in the interaction regions of magnetite and elemental sulfur has been developed. Based on the mechanism of chemical reactions produced, each chemical reaction that occurs in the process is analysed from a thermodynamic point of view. According to the …

Recovery Of The Recovery Zinc Concentrate In A Weakly Reducing Gas Atmospheric Environment, B T. Berdiyarov, S T. Matkarimov, J B. Ismailov

Technical science and innovation

This article provides information on the formation of substances resulting from the roasting of sulfide-zinc concentrates, which negatively affects the course of subsequent stages. The resulting calcine was sent for reduction roasting in a weakly reducing inert gas atmosphere. Based on this, it can be assumed that the impact on the calcine of "weak" energetic inert gases the reduce minimises or formation of ferrites and zinc silicates. Since the principal primary using agent is gaseous H₂, (hydrogen) in a mixture of gases with a weak reducing environment, all redox reactions occurring in total reduction were studied. The course …

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 …

Hydration Of High-Alumina Calcium Aluminate Cements With Carbonate And Sulfate Additives, Jonathan Lapeyre, Sai Akshay Ponduru, Monday Uchenna Okoronkwo, Hongyan Ma, Aditya Kumar

Chemical and Biochemical Engineering Faculty Research & Creative Works

This study investigated the influence of limestone (LS) and calcium sulfate (C$) mineral additives on the hydration kinetics of high-α-Al₂O₃ calcium aluminate cement (CAC) utilizing experimental techniques and thermodynamic simulations. Increasing the replacement level of limestone or calcium sulfate increased the cumulative heat of the hydration reaction. The limestone exhibited limited acceleratory effects to the CAC hydration kinetics due to the coarseness of the powder. The coarse particle size distribution limited any heterogenous nucleation that would have occurred with a finer particle size as well as the intrinsic insolubility kinetically limits the formation of monocarboaluminate phases. Conversely, …

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.

Gibbs–Duhem Relation For Phase-Field Models Of Polymeric Mixtures, Rami Alhasan, Douglas R. Tree

Faculty Publications

Phase-field models are relatively inexpensive field-based models capable of capturing the nonequilibrium multiphase behavior of polymers and other soft materials. With their rise in popularity over the past several years, questions have arisen concerning the thermodynamic consistency of some model formulations. In doing so, researchers have employed several different forms of the Gibbs–Duhem equation─a classical thermodynamic relationship used to assess consistency─leading to questions about the correct form of this expression for inhomogeneous mixtures. In this paper, we derive a generalized Gibbs–Duhem relation that is valid for phase-field models. The key to the derivation is the recognition that the functional derivatives …

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 …

Quantifying And Elucidating The Effect Of Co2 On The Thermodynamics, Kinetics And Charge Transport Of Aemfcs, Yiwei Zheng

Theses and Dissertations

Anion exchange membrane fuel cells (AEMFCs) have shown significant promise to provide clean, sustainable energy for grid and transportation applications – and at a lower theoretical cost than more established proton exchange membrane fuel cells (PEMFCs). Adding to the excitement around AEMFCs is the extremely high peak power that can now be obtained (> 3 W cm-2) and continuously improving durability (1000+ h), which has made the future deployment of AEMFCs in real-world applications a serious consideration. For some applications (e.g. automotive), the most critical remaining practical issue with AEMFCs is understanding and mitigating the effects of atmospheric CO2 (in …

Sorption Of Benzene, Tolueneand Ethylbenzeneby Plasticized Pema And Pema/Pmma Sensing Films Using Aquartz Crystal Microbalance (Qcm) At 298.15k, Deekshitha Adapa

USF Tampa Graduate Theses and Dissertations

Detection of volatile organic compounds (VOC’s) in the environment is important for human health and wellness. Long term exposure of certain VOC’s like benzene, toluene, ethylbenzene and xylene (BTEX) has a severe effect on human health. There are techniques such as gas chromatography, photo ionization, and mass spectroscopy that are time consuming, require gas sampling and are ineffective in real time sensing in air. Acoustic wave devices such as surface acoustic wave (SAW) devices can be used for sensing BTEX compounds in both vapor and liquid phase. The quartz crystal microbalance (QCM) is a low-frequency acoustic wave device, which can …

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 …

Decoding Complexity In Metabolic Networks Using Integrated Mechanistic And Machine Learning Approaches, Tolutola Timothy Oyetunde

McKelvey School of Engineering Graduate Student Theses & Dissertations

How can we get living cells to do what we want? What do they actually ‘want’? What ‘rules’ do they observe? How can we better understand and manipulate them? Answers to fundamental research questions like these are critical to overcoming bottlenecks in metabolic engineering and optimizing heterologous pathways for synthetic biology applications. Unfortunately, biological systems are too complex to be completely described by physicochemical modeling alone.

In this research, I developed and applied integrated mechanistic and data-driven frameworks to help uncover the mysteries of cellular regulation and control. These tools provide a computational framework for seeking answers to pertinent biological …