Chemical Engineering Commons^™

Modeling, Optimization, And Sensitivity Analysis Of A Continuous Multi-Segment Crystallizer For Production Of Active Pharmaceutical Ingredients, Bradley James Ridder

Open Access Dissertations

We have investigated the simulation-based, steady-state optimization of a new type of crystallizer for the production of pharmaceuticals. The multi-segment, multi-addition plug-flow crystallizer (MSMA-PFC) offers better control over supersaturation in one dimension compared to a batch or stirred-tank crystallizer. Through use of a population balance framework, we have written the governing model equations of population balance and mass balance on the crystallizer segments. The solution of these equations was accomplished through either the method of moments or the finite volume method. The goal was to optimize the performance of the crystallizer with respect to certain quantities, such as maximizing the …

Structure-Activity Relationships For The Water-Gas Shift Reaction Over Supported Metal Catalysts, Kaiwalya D. Sabnis

Open Access Dissertations

The Water-Gas Shift (WGS) reaction (CO + H₂O → CO₂ + H₂) is an important chemical process for industrial hydrogen production. The overall goal of this project is to use kinetic experiments and in situ characterization techniques in tandem, in order to derive structure-activity relationships for various catalytic systems. These relationships facilitate the rational catalyst design by identification of catalyst descriptors. In order to establish such relationships, various studies were undertaken, such as (i) effect of transition admetals on the WGS catalysis by molybdenum carbide (ii) effect of residual oxygen content on the performance of …

Kesterite Thin-Film Solar Cell Absorbers Derived Using Inhomogeneous Czts Nanoparticles, Wei-Chang D. Yang

Open Access Dissertations

My doctoral research focuses on understanding the structure-property-processing relationship of the kesterite materials to improve their device performance. It is recognized in both my own work and the recent literature that the structural and compositional integrities of CZTSSe are crucial to derive the solar cell grade kesterite thin-films. Analytical electron microscopy (AEM) allows me to demonstrate the structural and compositional inhomogeneity of the CZTS nanoparticles and CZTSSe thin-films at the nanoscale. For example, the observed forbidden reflections in TED patterns and FFT diffractograms corresponding to HRTEM images indicate that cation disorder leads to stacking faults in CZTS nanoparticles. Probe-corrected STEM …

Qcm Study Of Silicon Oxide And Iron Oxide Ald Growth Rate, Justin C. Ikerman, Zheng Lu, Sijia Li

Summer Community of Scholars Posters (RCEU and HCR Combined Programs)

No abstract provided.

Transition States And Modeling For Co9s8/Mos2 Catalysis, Gabriel Angel Gonzalez

Open Access Theses & Dissertations

Transition state computational studies of the sulfur removal from dibenzothiophene (DBT) molecule have herein been performed considering the Co9S8/MoS2 interface existing on unsupported Co/MoS2 catalysts. The linear synchronous transit (LST) and quadratic synchronous transit (QST) methods integrated in a density functional theory (DFT) program such as Dmol3 were used for the calculations of energy barriers of the transition states. Three different configurations present on the Co9S8/MoS2 interface have been envisaged as possible catalytic sites: sulfur-sulfur (S, S) sites, and molybdenum-sulfur (Mo, S) and molybdenum-molybdenum (Mo, Mo) edge sites. This study revealed that the (Mo, Mo) edge site is the most …

Transition Metal Carbide (Tmc) Novel Materials For Novel Catalytic Applications, Svetlana Lagoykina

Open Access Theses & Dissertations

Transition metal carbides (TMC) constitute a diverse class of materials and traditionally have many technological applications. TMC became a subject of extensive research since 1973, when their platinum -like properties were discovered. They demonstrated high catalytical activity and selectivity in a variety of chemical reaction and have potential for some novel catalytic application.

This research is an effort to design new high effective, selective and stable bimetal or alkali promoted TMC catalyst. After extensive theoretical research a wide range of TMC, including bimetal and alkali promoted carbides, were synthesized by different methods. All solids were characterized by XRD and microscopy. …

Influence Of Support Type And Metal Loading In Methane Decomposition Over Iron Catalyst For Hydrogen Production, Ahmed A. Ibrahim, Ahmed S. Al-Fatesh, Wasim Ullah Khan, Moustafa A. Soliman, Raja L. Al-Otaibi, Anis H. Fakeeha

Chemical Engineering

Natural gas resources, stimulate the method of catalytic methane decomposition. Hydrogen is a superb energy carrier and integral component of the present energy systems, while carbon nanotubes exhibit remarkable chemical and physical properties. The reaction was run at 700 °C in a fixed bed reactor. Catalyst calcination and reduction were done at 500 °C. MgO, TiO2 and Al2O3 supported catalysts were prepared using a co-precipitation method. Catalysts of different iron loadings were characterized with BET, TGA, XRD, H2-TPR and TEM. The catalyst characterization revealed the formation of multi-walled nanotubes. Alternatively, time on stream tests of supported catalyst at 700 °C …

Energy Intensity And Environmental Impact Metrics Of The Back-End Separation Of Ethylene Plant By Thermodynamic Analysis, Mahdi H. Alhajji, Yaşar Demirel

Department of Chemical and Biomolecular Engineering: Faculty Publications

This study presents metrics of energy intensity and environmental impact of the back-end separation of ethylene plant consisting three interacting distillation columns by thermodynamic analysis. The objective is to explore the scope of reducing the energy for utilities and CO₂ emissions. Thermodynamic analysis is carried out using the column targeting tool (CTT) to address the sustainability metrics of ‘Energy Intensity.’ CTT is based on the ‘Practical Near-Minimum Thermodynamic Condition’ representing a close to practical reversible column operation. Environmental impact metrics are estimated from the carbon tracking options. The carbon tracking are estimated by the CO₂ emission data source …

Chemical Storage Of Wind Energy By Renewable Methanol Production: Feasibility Analysis Using A Multi-Criteria Decision Matrix, Michael J. Matzen, Mahdi H. Alhajji, Yaşar Demirel

Department of Chemical and Biomolecular Engineering: Faculty Publications

This study is for the technoeconomic analysis of an integral facility consisting of wind energy-based electrolytic hydrogen production, bioethanol-based carbon dioxide capture and compression, and direct methanol synthesis. ASPEN Plus was used to simulate the facility producing 97.01 mt (metric tons) methanol/day using 138.37 mt CO₂/day and 18.56 mt H₂/day. A discounted cash flow diagram for the integral facility is used for the economic analysis at various hydrogen production costs and methanol selling prices. The feasibility analysis is based on a multi-criteria decision matrix consisting of economic and sustainability indicators comparing renewable and non-renewable methanol productions. …

Technoeconomics And Sustainability Of Renewable Methanol And Ammonia Productions Using Wind Power-Based Hydrogen, Michael J. Matzen, Mahdi H. Alhajji, Yaşar Demirel

Yaşar Demirel Publications

This study analyzes and compares the economics and sustainability aspects of two hydrogenation processes for producing renewable methanol and ammonia by using wind-power based electrolytic hydrogen. Carbon dioxide from an ethanol plant is used for producing methanol, while the nitrogen is supplied by an Air Separation Unit (ASU) for producing ammonia. The capacities are 99.96 mt/day methanol and 1202.55 mt/day anhydrous ammonia. The methanol plant requires 138.37 mt CO₂/day and 19.08 mt H₂/day. The ammonia is synthesized by using 217.72 mt H₂/day and 1009.15 mt N₂/day. The production costs and the carbon …

Thermo-Catalytic Methane Decomposition: A Review Of State Of The Art Of Catalysts, Ahmed A. Ibrahim, Ahmed S. Al-Fatesh, Wasim Ullah Khan, Moustafa A. Soliman, Raja L. Al-Otaibi, Anis H. Fakeeha

Chemical Engineering

The catalytic methane decomposition to produce carbon oxides–free hydrogen and carbon nanomaterial is a promising method feasible for larger production at a moderate cheap price. The produced hydrogen is refined and can be employed straight in fuel cell and in petrochemical industries to produce ammonia and methanol. Auto-thermal reforming of natural gas, partial oxidation, steam reforming are the conventional techniques for hydrogen production in industry, though these processes incur excessive costs for the purification of hydrogen from producing carbon oxides. Current research work on thermo-catalytic methane decomposition has concentrated on promoting the catalytic activity and stability for simultaneous production of …

Aqueous Atmospheric Species, A Dual Study: 1. Comparison Of The Effects Of Temperature, Oxygen Level, Ionic Strength, And Ph On The Reaction Of Benzene With Hydroxyl Radicals At The Air-Water Interface To The Bulk Aqueous Phase. 2. Determination Of Carbonyl Compounds In Fog Water Samples Via Online Concentration And Hplc, Aubrey Anne Heath

LSU Doctoral Dissertations

The air-water interface is the largest interface in the environment. Atmospheric droplets, such as fog, which can have an exceptionally high surface area-to-volume ratio, also have a large range of physical and chemical properties (e.g. temperature, pH, ionic strength, and chemical composition) based on location, time of day, and emission source. Unlike larger atmospheric droplets, which are predominately characterized by bulk aqueous phase conditions, reactions that take place in fog droplets are determined by both the bulk-aqueous phase and the air-water interface due to a high surface area-to-volume ratio. In order to have a greater understanding of atmospheric processes and …

Chemical Process Analysis And Modeling Case Studies: Liquid Diffusion And Thermodynamic Considerations, Connor Redwine

Honors Theses

Two case studies completed under the direction of Jacobs Engineering are presented and discussed. In the first case study, the economics of the installation of an oil cooler are examined. A vapor recovery unit (VRU) for an enhanced oil recovery (EOR) facility in Grieve, WY, will be installed to capture the vapors from an oil tank. With the installation of the VRU, a question arose: would an oil cooler proposed to be installed before the oil tank be necessary? A simulation and economic analysis of the process suggests that oil cooler installation is still economically favorable. When the low pressure …

Exploration Of Cannabinoid And Opioid Agents From Plants Used In Traditional Medicine, John Fitzpatrick

Honors Theses

Ten plants, with known medicinal uses, were gathered to study for their possible production of secondary metabolites that act as opioid and cannabinoid agents. All plants were subjected to in vitro bioassays testing for their affinity for the opioid and cannabinoid receptors. Banisteriopsis caapi extracts displayed the greatest affinity for both opioid and cannabinoid receptors. B. caapi extracts underwent column fractionation yielding fractions that were subjected to further in vitro studies. We discovered that the ethanolic extract of this plant (foliage) binds to all three opioid receptors (µ, κ and δ) and cannabinoid receptors (CB1 and CB2) with values ranging …

Creation Of An Annotated Library On Fda Approved Nanomedicines, Marley R. Hodson, Tanin Izadi, Nastassja Lewinski Ph.D, Bridget T. Mcinnes Ph.D

Undergraduate Research Posters

Nanomedicine is a type of nanotechnology used in the medical field to limit the dosage amount and target drug delivery to specific cells. Nanomedicines that are approved and used tend to be extremely successful; however despite over a decade of research, only a limited number of nanomedicines have advanced for clinical use. A possible reason for the numerous nanomedicine failures is lack of easily accessible information and research on previous nanomedicines. In this project, we have compiled nanomedicine labeling information from the Drugs@FDA website. We have extracted phrases/sentences from labels relating to keywords on nanomaterial properties and drug profile characteristics. …

Mechanistic Models On Enzymatic Hydrolysis And Anaerobic Digestion, Yang Zhang

Dissertations, Master's Theses and Master's Reports

For enzymatic hydrolysis, a mechanistic model on enzymatic hydrolysis of pure cellulosic substrates was improved to consider oligomer reactions with beta-glucanases, inhibition of oligomers to cellulases and enzyme decay. Then a novel and general modeling framework was developed for enzymatic hydrolysis of hemicellulose-cellulosic substrates. This mechanistic model, for the first time, took into consideration explicitly the time evolution of morphologies of intertwining cellulose and hemicelluloses. This novel mechanistic model was applied to optimize the composition of enzyme mixtures for substrate conversion and monosaccharides yield during simultaneous enzymatic hydrolysis of different lignocellulosic substrates. For anaerobic digestion, the original "Anaerobic Digestion Model …

Biomolecule Localization And Surface Engineering Within Size Tunable Nanoporous Silica Particles, Daniel M. Schlipf

Theses and Dissertations--Chemical and Materials Engineering

Mesoporous silica materials are versatile platforms for biological catalysis, isolation of small molecules for detection and separation applications. The design of mesoporous silica supports for tailored protein and biomolecule interactions has been limited by the techniques to demonstrate biomolecule location and functionality as a function of pore size. This work examines the interaction of proteins and lipid bilayers with engineered porous silica surfaces using spherical silica particles with tunable pore diameters (3 – 12 nm) in the range relevant to biomolecule uptake in the pores, and large particle sizes (5 - 15 µm) amenable to microscopy imaging

The differentiation of …

Fundamental Studies Of Surfactant Templated Metal Oxide Materials Synthesis And Transformation For Adsorption And Energy Applications, Saikat Das

Theses and Dissertations--Chemical and Materials Engineering

This work addresses fundamental aspects of designing templates and curing conditions for the synthesis of mesoporous metal oxide thin films. The first section addresses selection of cationic-carbohydrate surfactant mixtures to synthesize templated silica thin films for selective adsorption of simple carbohydrates based on molecular imprinting. Nuclear magnetic resonance and fluorescence spectroscopy results suggest a novel structure for mixtures of alkyl glucopyranosides or xylopyranosides with cationic (trimethylammonium) surfactants. Despite thermodynamically favorable mixing, the carbohydrate headgroups in the mixed micelle adopt an inverted configuration with their headgroups in the micelle core, and therefore are inaccessible for molecular imprinting. This orientation occurs even …

Interfacial Engineering Of Biomass Hydrolysis By Cellulase Enzymes And Mechanistic Modeling Of Hydrolysis Of Cellulose Substrates, Ravinder Kumar Garlapalli

Theses and Dissertations--Chemical and Materials Engineering

Lignocellulosic biomass is a sustainable and renewable energy resource that can be converted to fuels and other commodity chemicals, but this conversion is currently limited by its recalcitrance to enzymatic degradation. Because of this recalcitrance, the major challenges in the commercialization of enzymatic hydrolysis processes are the relatively low hydrolysis rates, limited cellulose conversion under some conditions, and high cost of enzymes.

Enzymatic hydrolysis is influenced by the structure of the biomass after pretreatment and the mode of enzyme action, but has also been shown to be enhanced by surfactant additives. The objective of this work was to elucidate the …

Evaporation-Induced Formation Of Well-Ordered Surface Patterns On Polymer Films, Wei Sun

Theses and Dissertations--Chemical and Materials Engineering

Various techniques of fabricating surface patterns of small scales have been widely studied due to the potential applications of surface patterns in a variety of areas. It is a challenge to fabricate well-ordered surface area efficiently and economically. Evaporation-induced surface patterning is a promising approach to fabricate well-ordered surface patterns over a large area at low cost. In this study, the evaporation-induced surface patterns with controllable geometrical characteristics have been constructed. The dewetting kinetics on deformable substrate is also investigated.

Using simple templates to control the geometry and the evaporation behavior of a droplet of volatile solvent, various gradient surface …

Determining The Effects Of Cd151 And Β1 On Tumor Cell Adhesion And Migration, Rachel R. Essex

Theses and Dissertations--Chemical and Materials Engineering

Previous studies have shown that the upregulation of CD151 and β₁ is associated with poor prognosis in many cancers such as breast cancer. Studies have provided evidence that these proteins are associated with the adhesion and migration of tumor cells. In this study, a microfluidic flow chamber was utilized to determine how CD151 and β₁ affected the firm and initial adhesion of metastatic breast cancer cells to a planar endothelial monolayer under shear stress. This system mimicked the adhesion of metastatic breast cancer cells to the endothelial cells of the circulatory system. CD151 and β₁ increased the …

Investigating New Accident Causation, Risk Assessment, And Mitigation Strategy Selection Tools In The Petroleum Industry, Mohammad A. Alkazimi

Doctoral Dissertations

"The inherent complexity of the processes and the volatile nature of petroleum products compel the petroleum industry to continually seek and develop tools and techniques to identify, evaluate, and mitigate potential risks that can negatively impact their process operations. Additionally, government agencies and nonprofit professional societies guide the petroleum industry with regulatory guidelines, standards, and recommended best practices. The industry and these agencies and societies work to improve operational management, to ensure safe working conditions, and to minimize risk of all kinds, so that if failures occur, damage is contained within tolerable limits (Health and Safety Executives, 2013).

The currently …

Numerical And Field Data Analysis Of Drill Stem Vibration, Mohammed Fayez Al Dushaishi

Doctoral Dissertations

"Drill stem vibration is a major cause of premature failure of drill stem components and drilling inefficiency. In severe cases, drill stem vibration may lead to wellbore instability that could lead to increased operational cost. Drill stem vibrations are affected by design decisions and the drilling environment. Examples are; bottom hole assembly configurations, selection of operational parameters, and frequent changes in lithology. Vibration modeling, analysis of vibration data, and specialized vibration reduction tools are methods in use to prevent and mitigate severe vibrations.

A drill stem vibration model was created using nonlinear strain formulation which couples the axial, lateral and …

Investigation Of Lost Circulation Materials Impact On Fracture Gradient, Mortadha Turki Alsaba

Doctoral Dissertations

"Lost circulation is a challenging problem to be prevented or mitigated during drilling. Lost circulation treatments are widely applied to mitigate losses using a corrective approach or to prevent losses using preventive approaches, also known as "wellbore strengthening". The disagreement among the different wellbore strengthening theories and the lack of understanding the strengthening mechanism resulted in the absence of a standardized method to evaluate the effectiveness of lost circulation materials (LCM) for wellbore strengthening application.

An extensive experimental investigation was performed by constructing a high pressure LCM test apparatus to investigate the effects of different parameters on the sealing efficiency …

Process Design, Dynamics, And Techno-Economic Analysis Of A Sustainable Coal, Wind, And Small Modular Nuclear Reactor Hybrid Energy System, Kyle Lee Buchheit

Doctoral Dissertations

"The availability of cheap electricity is one of the biggest factors for improving quality of life. With the debate on the effects of carbon dioxide emissions continuing, several countries have either implemented or are considering the reduction of emissions through various economic means. The inclusion of a monetary penalty on carbon emissions would increase the prices of electricity produced by carbon-based sources. The push for large-scale renewable sources of energy has met problems with regards to energy storage and availability. The proposed coal, wind, and nuclear hybrid energy system would combine a renewable energy source, wind, with traditional and stable …

Analysis Of Production And Pressure Data To Characterize The Performance Of Oil And Gas Reservoirs, Abuagila Ramadan Elgmati

Doctoral Dissertations

"Production data analysis is an important tool for estimating important reservoir parameters. In particular, determining the average reservoir pressure (p_av) and tracking its change with time is critical to analyzing and optimizing reservoir performance. The traditional method for determining p_av involves pressure buildup tests. A direct method for estimating (p_av) from flowing pressures and rate data is available. However, the method is for an idealized case that assumes constant production rate during pseudo steady-state (PSS) flow, which is not generally true for real wells. This research extends that approach so that it can …

Flow Mechanisms And Numerical Simulation Of Gas Production From Shale Reservoirs, Chaohua Guo

Doctoral Dissertations

"Shale gas is one kind of the unconventional resources which is becoming an ever increasing component to secure the natural gas supply in U.S. Different from conventional hydrocarbon formations, shale gas reservoirs (SGRs) present numerous challenges to modeling and understanding due to complex pore structure, ultra-low permeability, and multiple transport mechanisms.

In this study, the deviation against conventional gas flow have been detected in the lab experiments for gas flow through nano membranes. Based on the experimental results, a new apparent permeability expression is proposed with considering viscous flow, Knudsen diffusion, and slip flow. The gas flow mechanisms of gas …

Molecular Dynamics Simulation Of The Structure, Dynamics And Crystallization Of Ionic Liquids Under Confinement And Low Temperature, Xiaoxia He

LSU Doctoral Dissertations

Ionic liquids (ILs) have sparked widespread interest due to their peculiar properties and the resulting possibility of manifold applications. In this dissertation, molecular dynamics (MD) simulations have been used to elucidate the dynamics, structure and crystallization of ionic liquids in the bulk and confinement. First we studied the properties of the ILs [dmim+][Cl-] and [emim+][NTf2-] when they are confined inside nanomaterials such as CMK-3, CMK-5 and an isolated amorphous carbon nanopipe (ACNP). The results indicate that the ions of the ILs form different layers inside these nanomaterials and their dynamics are slower due to the confinement. We also found significant …

A Comprehensive Optimization Framework For Designing Sustainable Renewable Energy Production Systems, Aryan Geraili Nejadfomeshi

LSU Doctoral Dissertations

As the world has recognized the importance of diversifying its energy resource portfolio away from fossil resources and more towards renewable resources such as biomass, there arises a need for developing strategies which can design renewable sustainable value chains that can be scaled up efficiently and provide tangible net environmental benefits from energy utilization. The objective of this research is to develop and implement a novel decision-making framework for the optimal design of renewable energy systems. The proposed optimization framework is based on a distributed, systematic approach which is composed of different layers including systems-based strategic optimization, detailed mechanistic modeling …

Ambit Of Multiphase Cfd In Modelling Transport Processes Related To Oil Spill Scenario And Microfluidics, Abhijit Rao

LSU Doctoral Dissertations

During the ‘Deepwater Horizon’ accident in the deep sea in 2010, about 4.9 million barrels of oil was released into the Gulf of Mexico, making the spill one of the worst ocean spills in recent times. To mitigate the ill effects of the event on the environment, subsea injection of dispersants was carried out. Dispersant addition lowers the interfacial tension at oil/water interface and presence of local turbulence enhances the droplet disintegration process. The oil droplets contain a plethora of hydrocarbons which are soluble in water. In deep spill scenarios, droplets spend large amounts of time in water column; hence, …