Chemical Engineering Commons^™

A Numerical Comparison Of Precipitating Turbulent Flows Between Large-Eddy Simulation And One-Dimensional Turbulence, Alex W. Abboud, Ben B. Schroeder, Tony Saad, Sean T. Smith, Derek D. Harris, David O. Lignell

Faculty Publications

This study presents the results of computational fluid dynamics simulations of a multiphase, reacting, turbulent mixing layer in an idealized geometry. The purpose is to compare large-eddy simulation (LES) to one-dimensional turbulence (ODT) and examine the trends of the flow under differing mixing conditions. Aqueous streams are mixed together to precipitate polymorphs of calcium carbonate. The polymorphs of calcium carbonate are tracked numerically using population balance equations (PBE). Each PBE contains all of the relevant physical models to track the particle evolution including nucleation, growth, and aggregation. A simple subgrid mixing model that is convenient for use with PBEs was …

An Improved Dynamic Particle Packing Model For Prediction Of The Microstructure In Porous Electrodes, Chien-Wei Chao

Theses and Dissertations

The goal of this work is to develop a model to predict the microstructure of Li-ion batteries, specifically focusing on the cathode component of the batteries. This kind of model has the potential to assist researchers and battery manufacturers who are trying to optimize the capacity, cycle life, and safety of batteries. Two dynamic particle packing (DPP) microstructure models were developed in this work. The first is the DPP1 model, which simulates the final or dried electrode structure by moving spherical particles under periodic boundaries using Newton's laws of motion. The experience derived from developing DPP1 model was beneficial in …

Communication: Antibody Stability And Behavior On Surfaces, Derek B. Bush, Thomas A. Knotts Iv

Faculty Publications

Antibody microarrays have the potential to revolutionize molecular detection in scientific, medical, and other biosensor applications, but their current use is limited because of poor reliability. It is hypothesized that one reason for their poor performance results from strong antibody-surface interactions that destabilize the antibody structure and create steric interference for antigen recognition. Using a recently developed coarse-grain protein-surface model that has been parameterized against experimental data, antibody-surface interactions for two antibody orientations on two types of surfaces have been investigated. The results show that regardless of attachment geometry, antibodies tend to collapse onto hydrophobic surfaces and exhibit lower overall …

Investigating The Impact Of Cryogenic Carbon Capture On Power Plant Performance, Seyed M. Safdarnejad, L. Kennington, Larry Lin Baxter, John Hedengren

Faculty Publications

Cryogenic Carbon Capture (CCC) is a CO2 mitigation process that can be integrated into existing baseline and load following fossil-fueled power plants. This process consumes less energy than conventional chemical absorption and includes energy storage capability. The CCC process has a fast response time to load changes to allow higher utilization of intermittent renewable power sources to be used at a grid-scale level in the power sector. The impact of the CCC process on the performance and operating profit of a single fossil-fueled power generation unit is studied in this paper. The proposed system (power production from wind, coal, and …

Plant-Level Dynamic Optimization Of Cryogenic Carbon Capture With Conventional And Renewable Power Sources, Seyed M. Safdarnejad, John Hedengren, Larry Lin Baxter

Faculty Publications

Increasing competitiveness of renewable power sources due to tightening restrictions on CO₂ emission from fossil fuel combustion is expected to cause a shift in power generation systems of the future. This investigation considers the impact of the Cryogenic Carbon Capture™ (CCC) process on transitional power generation. The CCC process consumes less energy than chemical and physical absorption processes and has an energy storage capability that shifts the parasitic loss of the CCC process away from peak hours. The CCC process responds rapidly to the variation of electricity demand and has a time constant that is consistent with the intermittent …

Advances In Catalyst Deactivation And Regeneration, Calvin H. Bartholomew, Morris D. Argyle

Faculty Publications

Catalyst deactivation, the loss over time of catalytic activity and/or selectivity, is a problem of great and continuing concern in the practice of industrial catalytic processes. Costs to industry for catalyst replacement and process shutdown total tens of billions of dollars per year. While catalyst deactivation is inevitable for most processes, some of its immediate, drastic consequences may be avoided, postponed, or even reversed through regeneration.

The Performance Of Structured High-Capacity Si Anodes For Lithium-Ion Batteries, Jui Chin Fan

Theses and Dissertations

This study sought to improve the performance of Si-based anodes through the use of hierarchically structured electrodes to provide the nanoscale framework needed to accommodate large volume changes while controlling the interfacial area – which affects solid-electrolyte interphase (SEI) formation. To accomplish this, electrodes were fabricated from vertically aligned carbon nanotubes (VACNT) infiltrated with silicon. On the nanoscale, these electrodes allowed us to adjust the surface area, tube diameter, and silicon layer thickness. On the micro-scale, we have the ability to control the electrode thickness and the incorporation of micro-sized features. Treatment of the interfacial area between the electrolyte and …

Post-Installed Fiber Optic Pressure Sensors On Subsea Production Risers For Severe Slugging Control, Ammon Eaton, Seyed M. Safdarnejad, John Hedengren, Kristi Moffat, Casey Hubbell, David Brower, Alexis Brower

Faculty Publications

Fiber optic sensors have gained increasing use in monitoring offshore structures. The sensors have successfully monitored flowlines, umbilicals, wells, Tension Leg Platform (TLP) tendons, production and drilling risers, and mooring lines. Fiber optic sensors are capable of monitoring strain, temperature, pressure, and vibration. While the success of fiber optic monitoring has been clearly demonstrated, the sensors are now under consideration for automation applications. This paper details the plausibility of using pressure measurements from post-installed fiber Bragg grating (FBG) sensors with Model Predictive Control (MPC) to suppress severe slugging in subsea risers. Prior control schemes demonstrate that slugging is mitigated using …

Parameter Estimation For Towed Cable Systems Using Moving Horizon Estimation, Liang Sun, Jeremy Castagno, John Hedengren, Randall Beard

Faculty Publications

This paper presents a strategy for optimal estimation of parameters for towed cable systems using moving horizon estimation (MHE). The main contributions of the work include a novel formulation of MHE using a dead-band that explicitly rejects measurement noise, real-time implementation results, and the investigation of time-varying stochastic disturbances as well as unknown yet constant disturbances. Further analysis is conducted on the observability and sensitivity of key parameters to determine which parameters can be estimated by the proposed approach using real-time streaming data from experiments. In addition to the real-time results, an offline multiobjective optimization is conducted to reveal the …

Insights Into Ultrasonic Release From Eliposomes, Marjan Javadi, William G. Pitt

Faculty Publications

A novel nanosized liposomal carrier was prepared consisting of perfluorocarbon emulsion droplet(s) encapsulated inside a liposome, which is called an eLiposome. This 200-nm construct is useful for acoustically activated drug delivery because ultrasound causes the emulsion droplet to expand from liquid to gas, which expansion ruptures the eLiposome bilayer and releases the internal contents. This study focuses on the parameters that influence control of the release of calcein (a model drug), including ultrasound amplitude, insonation time, and perfluorocarbon vapor pressure as a function of temperature and composition. The results show that calcein release increases as the ultrasound amplitude or insonation …

The Effect Of Microstructure On Transport Properties Of Porous Electrodes, Serena Wen Peterson

Theses and Dissertations

The goal of this work is to further understand the relationships between porous electrode microstructure and mass transport properties. This understanding allows us to predict and improve cell performance from fundamental principles. The investigated battery systems are the widely used rechargeable Li-ion battery and the non-rechargeable alkaline battery. This work includes three main contributions in the battery field listed below.

Direct Measurement of Effective Electronic Transport in Porous Li-ion Electrodes. An accurate assessment of the electronic conductivity of electrodes is necessary for understanding and optimizing battery performance. The bulk electronic conductivity of porous LiCoO2-based cathodes was measured as a …

Nonlinear Estimation And Control With Application To Upstream Processes, Reza Asgharzadeh Shishavan

Theses and Dissertations

Subsea development and production of hydrocarbons is challenging due to remote andharsh conditions. Recent technology development with high speed communication to subsea anddownhole equipment has created a new opportunity to both monitor and control abnormal or undesirableevents with a proactive and preventative approach rather than a reactive approach. Twospecific technology developments are high speed, long-distance fiber optic sensing for productionand completion systems and wired pipe for drilling communications. Both of these communicationsystems offer unprecedented high speed and accurate sensing of equipment and processes that aresusceptible to uncontrolled well situations, leaks, issues with flow assurance, structural integrity,and platform stability, as well …

Heterogeneous Catalyst Deactivation And Regeneration: A Review, Morris D. Argyle, Calvin H. Bartholomew

Faculty Publications

Deactivation of heterogeneous catalysts is a ubiquitous problem that causes loss of catalytic rate with time. This review on deactivation and regeneration of heterogeneous catalysts classifies deactivation by type (chemical, thermal, and mechanical) and by mechanism (poisoning, fouling, thermal degradation, vapor formation, vapor-solid and solid-solid reactions, and attrition/crushing). The key features and considerations for each of these deactivation types is reviewed in detail with reference to the latest literature reports in these areas. Two case studies on the deactivation mechanisms of catalysts used for cobalt Fischer-Tropsch and selective catalytic reduction are considered to provide additional depth in the topics of …

Energy Process Enabled By Cryogenic Carbon Capture, Mark Jensen

Theses and Dissertations

Global climate change concerns help shape current environmental regulations, which increasingly seek to reduce or capture CO2 emissions. Methods for capturing CO2 emissions from energy processes have been the focus of numerous studies to provide support for those seeking to reduce the environmental impact of their processes. This research has (1) simulated a baseline case of energy-storing cryogenic carbon capture for implementation on a 550 MWe coal fired power plant, (2) presented a novel cryogenic carbon capture process for removing CO2 from natural gas down to arbitrary levels, (3) presented a natural gas liquefaction process that has the ability to …

The Effects Of Multiple Probes On The Hybridization Of Target Dna On Surfaces, Ryan C. Welling, Thomas A. Knotts Iv

Faculty Publications

DNA microarrays have disruptive potential in many fields including genetics and medicine, but the technology has yet to find widespread clinical use due to poor reliability. Microarrays work on the principle of hybridization and can only be as dependable as this process is reliable. As such, a significant amount of theoretical research has been done to understand hybridization on surfaces on the molecular level. Previous simulations of a target strand with a single, surface-tethered probe molecule have yielded valuable insights, but such is an ideal system and little is known about the effects of multiple probes—a situation that more closely …

Steam Gasification Rates Of Three Bituminous Coal Chars In An Entrained-Flow Reactor At Pressurized Conditions, Aaron D. Lewis, Troy M. Holland, Nathaniel R. Marchant, Emmett G. Fletcher, Danley J. Henley, Eric G. Fuller, Thomas H. Fletcher

Faculty Publications

Three bituminous coal chars (Illinois #6, Utah Skyline, and Pittsburgh #8) were gasified separately at total pressures of 10 and 15 atm in an entrained-flow reactor using gas temperatures up to 1830 K and particle residence times gasification, although select experiments were performed at conditions where significant mass release was due to gasification by both H2O and CO2. The measured coal data were fit to three char gasification models including a simple first-order global model, as well as the CCKN and CCK models that stem from the CBK model. The optimal kinetic parameters for each of the three models are …

Fuel Element Combustion Properties For Live Wildland Utah Shrubs, Thomas H. Fletcher, Chen Shen

Faculty Publications

Current field models for wildfire prediction are mostly based on dry or low-moisture fuel combustion research. To better study the live fuel combustion behavior, a laminar flow flat-flame burner was used to provide a convection heating source to ignite an individual live fuel sample. In this research project, four Utah species were studied: Gambel oak (Quercus gambelii), canyon maple (Acer grandidentatum), big sagebrush (Artemisia tridentata), and Utah juniper (Juniperus osteosperma). Leaf geometrical parameters measured included individual leaf total mass, thickness, leaf width, leaf length, and moisture content. Time-stamped images of combustion behavior along with time-dependent mass data were recorded via …

The Application And Accuracy Of Structure From Motion Computer Vision Models With Full-Scale Geotechnical Field Tests, L. Palmer, Kevin W. Franke, R. Abraham Martin, B. E. Sines, Kyle M. Rollins, John Hedengren

Faculty Publications

Structure from motion (SfM) computer vision is a relatively new technology that allows engineers to reconstruct a three-dimensional (3D) model of a given scene using twodimensional digital photographs captured from a single, moving camera. SfM computer vision provides an economic and user-friendly alternative to other 3D scene-capture and modeling tools such as light distance and ranging (LiDAR). Although the resolution and accuracy of laser-based modeling methods are generally superior to vision-based modeling methods, the economic advantages associated with the latter may make it a useful and practical alternative for many geotechnical engineering applications. Although other engineering disciplines have investigated the …

Modeling Light Gas And Tar Yields From Pyrolysis Of Green River Oil Shale Demineralized Kerogen Using The Chemical Percolation Devolatilization Model, Daniel Barfuss, Ronald J. Pugmire, Thomas H. Fletcher

Faculty Publications

Recent detailed chemical structure analyses of three demineralized kerogens from Green River oil shale samples were used to generate input parameters for the chemical percolation devolatilization (CPD) model. This model uses a lattice network to describe pyrolysis of solid hydrocarbons, such as coal and biomass. It was necessary to modify the formulation of the CPD model to account for the long aliphatic carbon chains found in oil shale, because gases formed from these long chains condense at room temperature and are counted as tar. It was initially assumed that 20% of the aliphatic material was released as light gas during …

Model For The Evolution Of Pore Structure In A Lignite Particle During Pyrolysis, Sufen Li, He Yang, Thomas H. Fletcher, Ming Dong

Faculty Publications

In this paper, on the basis of the chemical percolation devolatilization (CPD) model and using the coal polymer network parameters to calculate the surface area and porosity of the particle, a model for the evolution of pore structure in a lignite particle during pyrolysis is established. The model connects the polymer network structure and the pore structure, and it may extend the application range of network statistical devolatilization models. Model predictions agree with experimentally observed trends reported in the literature for porosity and internal surface area with increasing mass release. Particle porosity increases during pyrolysis because of mass release and …

Simulation Of The Swelling Of High-Volatile Bituminous Coal During Pyrolysis. Part 2: Influence Of The Maximum Particle Temperature, He Yang, Thomas H. Fletcher, Ming Dong

Faculty Publications

A model was established previously to predict the swelling ratio of high-volatile bituminous coal during pyrolysis based on the assumption that the structure of bubble distribution in the particle at the beginning of the plastic stage is a central bubble surrounded by many surrounding bubbles. The initial number and size of the bubbles when the particles become plastic are calculated by the pressure in the particle, and the chemical percolation devolatilization (CPD) model is used to describe pyrolysis. In this paper, to obtain accurate results at low pyrolysis temperatures, the previous model is improved and the following parts in the …

Insights From A Global Engineering Outreach Course, Randy S. Lewis

Faculty Publications

A two-semester multi-disciplinary Global Engineering Outreach (GEO) course was initiated in 2007 to provide an opportunity for junior and senior-level engineering and technology students to design and implement humanitarian-based engineering projects in developing communities. Recently, the course was integrated with a sociology course to enhance the educational opportunities between social scientists and engineers. During the GEO course, students work on small-scale projects that are selected in conjunction with members of the developing communities. Students regularly interact with community members during project development. Following the GEO course, students participate in a two-week implementation trip. Learning outcomes associated with the course are …

Hydrodynamics Of Dna Confined In Nanoslits And Nanochannels, K. D. Dorfman, D. Gupta, A. Jain, Douglas R. Tree

Faculty Publications

Modeling the dynamics of a confined, semiflexible polymer is a challenging problem, owing to the complicated interplay between the configurations of the chain, which are strongly affected by the length scale for the confinement relative to the persistence length of the chain, and the polymer-wall hydrodynamic interactions. At the same time, understanding these dynamics are crucial to the advancement of emerging genomic technologies that use confinement to stretch out DNA and “read” a genomic signature. In this mini-review, we begin by considering what is known experimentally and theoretically about the friction of a wormlike chain such as DNA confined in …

Application Of Multivariate Analysis Techniques To Safeguards Of The Electrochemical Treatment Of Used Nuclear Fuel, Devin Rappleye, Sang-Mun Jeong, Michael Simpson

Faculty Publications

Several countries have shown interest in developing the electrochemical treatment of used nuclear fuel (UNF), commonly termed pyroprocessing. From a proliferation perspective, an advantage of pyroprocessing is its inability to isolate pure plutonium. However, because plutonium is present in the process, it needs to be effectively safeguarded to protect against diversion of plutonium-containing materials that could be post-processed elsewhere. The most complicated unit to safeguard in the process is the electrorefiner where UNF is chemically separated into several material entities. Molten LiCl–KCl serves as the electrolyte into which actinides (including uranium and plutonium), rare earths, and other active metals from …

Kinetic Experimental And Modeling Studies On Iron-Based Catalysts Promoted With Lanthana For The High-Temperature Water-Gas Shift Reaction Characterized With Operando Uv-Visible Spectroscopy And For The Fischer-Tropsch Synthesis, Basseem Bishara Hallac

Theses and Dissertations

The structural and functional roles of lanthana in unsupported iron-based catalysts for the high-temperature water-gas shift reaction and Fischer-Tropsch synthesis were investigated. The performance of the catalysts with varying lanthana contents was based on their activity, selectivity, and stability. With regard to the former reaction, extent of reduction of the iron in Fe2O3/Cr2O3/CuO/La2O3 water-gas shift catalysts is a key parameter that was characterized using UV-visible spectroscopy. Minor addition of lanthana (<0.5 wt%) produces more active and stable catalysts apparently because it stabilizes the iron-chromium spinel, increases the surface area of the reduced catalysts, enhances the reduction of hematite to the magnetite active phase, and facilitates the adsorption of CO on the surface of the catalyst modeled by an adsorptive Langmuir-Hinshelwood mechanism. Statistical 95% confidence contour plots of the adsorption equilibrium constants show that water adsorbs more strongly than CO, which inhibits the reaction rate. A calibration curve that correlates the oxidation state of surface iron domains to normalized absorbance of visible light was successfully generated and applied to the water-gas shift catalysts. UV-visible studies indicated higher extent of reduction for surface Fe domains for the catalysts promoted with 1 wt% of lanthana and showed potential to be a more convenient technique for surface chemistry studies than X-ray absorption near edge spectroscopy (XANES). Lanthana addition to iron-based Fischer-Tropsch catalysts enhances the olefin-to-paraffin ratio, but decreases their activity, stability, and selectivity to liquid hydrocarbons. Adding lanthana at the expense of potassium reduces the water-gas shift selectivity and enhances the activity and stability of the catalysts. Finally, a model that simulates heat and mass transfer limitations on the particle scale for the Fischer-Tropsch reaction applicable at lab-scale suggests optimal operating and design conditions of 256°C, 30 bar, and 80 mirons are recommended for higher selectivity to liquid hydrocarbons. The model considers pressure drop, deactivation, pore diffusion, film heat transfer, and internal heat transfer when solving for the optimal conditions, and maps them as functions of design variables. This model can be up-scaled to provide guidance for optimal design of commercial-size reactors.

Optimized Photogrammetric Network Design With Flight Path Planner For Uav-Based Terrain Surveillance, Ivan Yair Rojas

Theses and Dissertations

This work demonstrates the use of genetic algorithms as a stochastic optimization technique for developing a camera network design and the flight path for photogrammetricapplications using Small Unmanned Aerial Vehicles. This study develops a Virtual Optimizer for Aerial Routes (VOAR) as a new photogrammetric mapping tool for acquisition of images to be used in 3D reconstruction. 3D point cloud models provide detailed information on infrastructure from places where human access may be difficult. This algorithm allows optimized flight paths to monitor infrastructure using GPS coordinates and optimized camera poses ensuring that the set of images captured is improved for 3D …

Backfolding Of Wormlike Chains Confined In Nanochannels, Abhiram Muralidhar, Douglas R. Tree, Kevin D. Dorfman

Faculty Publications

Using pruned-enriched Rosenbluth method (PERM) simulations of a discrete wormlike chain model, we provide compelling evidence in support of Odijk’s prediction of two distinct Odijk regimes for a long wormlike chain confined in a nanochannel. In both cases, the chain of persistence length lp is renormalized into a series of deflection segments of characteristic length D2/3lp1/3, where D is the channel size. In the first (classic) Odijk regime, these deflection segments are linearly ordered. In the second Odijk regime, thin, long wormlike chains can backfold at a length scale quantified by the global persistence length. We …

Nonlinear Modeling, Estimation And Predictive Control In Apmonitor, John Hedengren, Reza Asgharzadeh Shishavan, Kody M. Powell, Thomas F. Edgar

Faculty Publications

This paper describes nonlinear methods in model building, dynamic data reconciliation, and dynamic optimization that are inspired by researchers and motivated by industrial applications. A new formulation of the ℓ₁-norm objective with a dead-band for estimation and control is presented. The dead-band in the objective is desirable for noise rejection, minimizing unnecessary parameter adjustments and movement of manipulated variables. As a motivating example, a small and well-known nonlinear multivariable level control problem is detailed that has a number of common characteristics to larger controllers seen in practice. The methods are also demonstrated on larger problems to reveal algorithmic …

Investigating The Release Mechanism Of Calcein From Eliposomes At Higher Temperatures, Ghaleb A. Husseini, William G. Pitt, Jacob B. Williams, Marjan Javadi

Faculty Publications

Numerous nanocarriers are currently being investigated as drug delivery vehicles for transporting chemotherapeutics to cancer cells. Our research group has recently synthesized a new generation of echogenic liposomes based on the concept of encapsulating one or more nanoemulsion droplets inside a liposome (called an “eLiposome”). The concept is to use a nanoemulsion droplet with a low boiling point near body temperature, thus requiring only a small acoustic nudge to vaporize the droplet from liquid to gas and break open the eLiposome, thus releasing its contents. The purpose of this note is twofold. First, we wanted to show experimentally that eLiposomes …

Gasification Of Biomass, Coal, And Petroleum Coke At High Heating Rates And Elevated Pressure, Aaron D. Lewis

Theses and Dissertations

Gasification is a process used to convert any carbonaceous species through heterogeneous reaction to obtain the desired gaseous products of H2 and CO which are used to make chemicals, liquid transportation fuels, and power. Both pyrolysis and heterogeneous gasification occur in commercial entrained-flow gasifiers at pressures from 4 to 65 atm with local gas temperatures as high as 2000 °C. Many gasification studies have been performed at moderate temperatures, heating rates, and pressures. In this work, both pyrolysis and char gasification experiments were performed on coal, petroleum coke, and biomass at conditions pertinent to commercial entrained-flow gasifiers. Rapid biomass pyrolysis …