Chemical Engineering Commons^™

Design And Cost Analysis Of Acrylic Acid Plant, Adam Ferrier

Chemical Engineering Undergraduate Honors Theses

The purpose of this project was to model and design a plant to produce 75,000 tons per year of acrylic acid. Using the design in section B.9 of Richard Turton’s Analysis, Synthesis, and Design of Chemical Processes as a starting point, a plant was designed based around the partial oxidation of propylene to acrylic acid. The final plant design produces about 86,000 tons per year of acrylic acid. Using an interest rate of 10%, the plant has a discounted cash flow rate of return of 32% over 2 years of startup and 10 years of operation. Attached is an executive …

Exergetic Relationship Between The Thermal Properties Of Direct Contact Membrane Distillation, D. Perdue, L. Chen, L. Schaefer

Publications

Direct contact membrane distillation (DCMD) is a process that has shown promise within the field of desalination due to its less energy intensive methods and widespread applications. DCMD is a thermally driven microfiltration separation process that operates on the principle of vapor–liquid equilibrium conditions where heat and mass transfer occur simultaneously. Fundamentally, DCMD is based on a porous hydrophobic membrane separating the hot solution (feed) from the cold solution (permeate) where desalinated water condenses. The membrane interfacial temperatures determine the vapor pressure difference across the membrane. In this work, a direct simulation Monte Carlo analysis is employed to investigate how …

Transient Multiphase Flow Simulation For Unloading Of Frac Hit Gas Wells, Miguel Angel Cedeno Moreno

Doctoral Dissertations

"This work seeks to develop a fully step-by-step transient multiphase flow simulation valid for unloading gas wells using nitrogen. It studies the behavior of nitrogen for unloading horizontal gas wells with gas injection in the annulus. The work investigates unloading non-Newtonian fluids such as those which invade offset wells when a frac hit occurs during hydraulic fracturing operations in unconventional wells. The effect of varying tubing depth and injection pressure are included in the study.

Results show that as the plastic viscosity increases, the nitrogen volume and time to unload will be increased. As tubing depth increases, the nitrogen volume …

Cfd Modeling Of Smoke Movement In An Atrium, Robin Wu

UNLV Theses, Dissertations, Professional Papers, and Capstones

The purpose of this paper is to better understand the behavior of smoke movement in an atrium. Thus gives first responders and civilians in and out of building a better understanding

With the advancements of modern technology, computers and softwares make simulation models possible such as fire models to simulate fire and smoke movements. In this paper, a computational fluid dynamic (CFD) software Fire Dynamic Simulator (FDS) is used to conduct a series of atrium tests to investigate the effectiveness of smoke exhaust systems. FDS solves the Navier-Stokes equations appropriate for low speed flows (Ma < 0.3) with an emphasis on smoke, heat transport and CO2 concentrations from fires. The default turbulence model used in FDS simulation is the Large Eddy Simulation (LES), which is the solution of Navier-Stokes equations at low speed.

The compartment tested was 9 …

Thermophotovoltaic Devices: Combustion Chamber Optimization And Modelling To Maximize Fuel Efficiency, Arnold Chris Toppo, Ernesto Marinero, Zhaxylyk Kudyshev

The Summer Undergraduate Research Fellowship (SURF) Symposium

Currently, 110 billion cubic meters of natural gas (primarily methane), a potent greenhouse gas, are flared off for environmental and safety reasons. This process results in enough fuel to provide the combined natural gas consumption of Germany and France. The research team developed a thermophotovoltaic device to convert thermal energy to electricity at a high efficiency using proprietary emitters and combustion system. With the current focus being fuel efficiency and the combustion process, the assembly was simulated using ANSYS Fluent modelling software and the following parameters were optimized: air/fuel ratios, flow rates, and inlet sizes. Simultaneously the heat transfer across …

Computational Catalysis: Creating A User-Friendly Tool For Research And Education, Kevin P. Greenman, Peilin Liao

The Summer Undergraduate Research Fellowship (SURF) Symposium

Catalysis is used in a significant portion of production processes in the industrialized world, including most processing of chemicals and fuels. This makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by experiments. Density functional theory (DFT) has been widely and successfully used to calculate material properties relevant to catalysis and to screen promising candidates for experimental testing, but there currently exists no publicly- available, user-friendly tool for performing these DFT calculations. This work details the development of such a tool for nanoHUB.org …

Study Of Gas Production From Shale Reservoirs With Multi-Stage Hydraulic Fracturing Horizontal Well Considering Multiple Transport Mechanisms, Chaohua Guo, Mingzhen Wei, Hong Liu

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Development of unconventional shale gas reservoirs (SGRs) has been boosted by the advancements in two key technologies: horizontal drilling and multi-stage hydraulic fracturing. A large number of multi-stage fractured horizontal wells (MsFHW) have been drilled to enhance reservoir production performance. Gas flow in SGRs is a multi-mechanism process, including: desorption, diffusion, and non-Darcy flow. The productivity of the SGRs with MsFHW is influenced by both reservoir conditions and hydraulic fracture properties. However, rare simulation work has been conducted for multi-stage hydraulic fractured SGRs. Most of them use well testing methods, which have too many unrealistic simplifications and assumptions. Also, no …

Mechanistic Modeling Of Nanoparticle-Stabilized Supercritical Co2 Foams And Its Implication In Field-Scale Eor Applications, Doris Patricia Ortiz Maestre

LSU Master's Theses

Previous experimental studies show that nanoparticle-stabilized supercritical CO₂ foams (or, NP CO₂ foams) can be applied as an alternative to surfactant foams, in order to reduce CO₂ mobility in gas injection enhanced oil recovery (EOR). These nanoparticles, if chosen correctly, can be an effective foam stabilizer attached at the fluid interface in a wide range of physicochemical conditions.

By using NP CO₂ foam experiments available in the literature, this study performs two tasks: (i) presenting how a mechanistic foam model can be used to fit experimental data and determine required model parameters, and (ii) investigating the …

Modelling And Simulation Of Hydrogen Production Via Membrane Reactor, Aya Abdel-Hamid Smail Mourad

Chemical and Petroleum Engineering Theses

A membrane reactor is a promising device to produce pure hydrogen and enrich CO₂ from syngas. A simulation study of a double tubular catalytic membrane reactor for the water-gas shift reaction (WGS) under steady-state operation is presented in this work. The membrane consists of a dense Pd layer (selective to H₂) deposited on a porous glass cylinder support. The reaction side was filled with a commercial iron-chromium oxide catalyst, designed as Girdler G-3. The mass of the catalyst was 12.1 g and the height of the catalyst bed was 8 cm. The WGS model was carried out …

Role Of Surface Factors On Heterogeneous Ice Nucleation, Brittany Glatz

All Dissertations

Heterogeneous ice nucleation is the primary pathway for ice formation. However, the detailed molecular mechanisms by which surfaces promote or hinder ice nucleation are not well understood. We present results from extensive molecular dynamics and forward flux sampling (FFS) simulations of ice nucleation near modified surfaces. The surfaces are modified to investigate the effects of different surface factors on the rate and mechanism of ice nucleation. We find that the surface charge distribution has significant effects on ice nucleation. We also investigate the interplay of surface lattice and hydrogen bonding properties in affecting ice nucleation. We find that lattice matching …

Experimental And Modeling Studies In Membrane Distillation, Lin Li

Dissertations

A variety of microporous hydrophobic flat sheet membranes of polyvinylidene fluoride (PVDF) and expanded-polytetrafluoroethylene (e-PTFE) are studied to evaluate the influence of membrane properties on their performance in desalination by direct contact membrane distillation (DCMD) and vacuum membrane distillation (VMD) processes. The membrane thickness is varied between 23 μm to 125 μm; the pore size is varied from 0.05 μm to 0.45 μm. The porosity is generally high in the range of 0.7 - 0.8. DCMD experiments are performed over a hot brine temperature range of 65 °C to 85 °C and distillate temperature at 25 °C for various brine …

Modeling Of Gas Production From Shale Reservoirs Considering Multiple Transport Mechanisms, Chaohua Guo, Mingzhen Wei, Hong Liu

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Gas transport in unconventional shale strata is a multi-mechanism-coupling process that is different from the process observed in conventional reservoirs. In micro fractures which are inborn or induced by hydraulic stimulation, viscous flow dominates. And gas surface diffusion and gas desorption should be further considered in organic nano pores. Also, the Klinkenberg effect should be considered when dealing with the gas transport problem. In addition, following two factors can play significant roles under certain circumstances but have not received enough attention in previous models. During pressure depletion, gas viscosity will change with Knudsen number; and pore radius will increase when …

Heat Transfer Mechanisms In Water-Based Nanofluids., Masoudeh Ahmadi

Electronic Theses and Dissertations

Nanofluids are a class of heat transport fluids created by suspending nano-scaled metallic or nonmetallic particles into a base fluid. Some experimental investigations have revealed that the nanofluids have remarkably higher thermal conductivities than those of conventional pure fluids and are more suited for practical application than the existing techniques of heat transfer enhancement using millimeter and/or micrometer-sized particles in fluids. Use of nanoparticles reduces pressure drop, system wear, and overall mass of the system leading to a reduction in costs over existing enhancement techniques. In this work, the heat transfer coefficient is determined experimentally using copper oxide (CuO) based …

Photonic Crystal-Based Flow Cytometry, Justin William Stewart

USF Tampa Graduate Theses and Dissertations

Photonic crystals serve as powerful building blocks for the development of lab-on-chip devices. Currently they are used for a wide range of miniaturized optical components such as extremely compact waveguides to refractive-index based optical sensors. Here we propose a new technique for analyzing and characterizing cells through the design of a micro-flow cytometer using photonic crystals. While lab scale flow cytometers have been critical to many developments in cellular biology they are not portable, difficult to use and relatively expensive. By making a miniature sensor capable of replicating the same functionality as the large scale units with photonic crystals, we …

Discrete Element Method Based Scale-Up Model For Material Synthesis Using Ball Milling, Priya Radhi Santhanam

Dissertations

Mechanical milling is a widely used technique for powder processing in various areas. In this work, a scale-up model for describing this ball milling process is developed. The thesis is a combination of experimental and modeling efforts.

Initially, Discrete Element Model (DEM) is used to describe energy transfer from milling tools to the milled powder for shaker, planetary, and attritor mills. The rolling and static friction coefficients are determined experimentally. Computations predict a quasi- steady rate of energy dissipation, Ed, for each experimental configuration. It is proposed that the milling dose defined as a product of Ed and milling …

Numerical Investigation Of Cryopreserved Zebrafish Sperm Cell Activation In Microchannels, Thomas Foster Scherr

LSU Doctoral Dissertations

This aim of this research project is to probe the activation process of zebrafish spermatozoa. Zebrafish are a model species for biological engineering applications, and the cryopreservation of their reproductive cells allows for inexpensive cataloging and maintenance of valuable biological material. Evaluation of cryopreservation protocols for aquatic sperm cells is typically accomplished by motility analysis after subjecting cells to a cryopreservation treatment. In zebrafish sperm cells, motility is initiated when cells come into contact with a hypo-osmotic environment. Subsequent activation analysis is currently done manually and brings with it an inherent difficulty and error. This process is slow and not …

Bridging The Gap Between Simulation And Experiment With Multi-State Protein Folding, Jacob Lewis, Dr. Thomas Knotts

Journal of Undergraduate Research

Proteins are made up of extremely long chains of amino acids. Depending on it constituent amino acids, proteins fold in many 3-dimensional patterns to facilitate various biochemical processes such as catalyzing chemical reactions which allow us to live. How proteins fold is thought to be the “holy grail” of biochemistry research and, as of yet, no one has been able to predict exactly how a given sequence of amino acids will fold a priori. Protein folding has been probed in experiment and simulated on computers, but there are discrepancies between the two methods. Naturally, the experimental results are what computer …

Aspen Plus Simulation Of Biomass Gasification In A Steam Blown Dual Fluidised Bed, Wayne Doherty, Anthony Reynolds, David Kennedy

Book/Book Chapters

The efficient utilisation of biomass resources is of utmost importance. Biomass gasification offers much higher efficiencies than combustion. Gasification is a process in which a fuel is converted to a combustible gas (syngas). A dual fluidised bed gasifier known as the fast internally circulating fluidised bed (FICFB) was selected. It has been demonstrated at industrial scale and data is readily available for model validation. An Aspen Plus model was developed to simulate the FICFB gasifier. The model is based on Gibbs free energy minimisation and the restricted equilibrium method was used to calibrate it. The model has been validated and …

The Effects Of Mismatches And Probe Tethering Configurations On The Stability Of Dna Duplexes On Surfaces, Kyle Evan Pratt

Theses and Dissertations

DNA microarrays are chip-based, analysis tools which can perform hundreds of thousands of parallel assays to determine the identity of genes or gene expression levels present in a sample. They have been identified as a key technology in genomic sciences and emergent medical techniques; however, despite their abundant use in research laboratories, microarrays have not been used in the clinical setting to the fullest potential due to the difficulty of obtaining reproducible results. Microarrays work on the principle of DNA hybridization, and can only be as accurate as this process is robust. Fundamental, molecular-level understanding of hybridization on surfaces is …

Protein-Surface Interactions With Coarse-Grain Simulation Methods, Shuai Wei

Theses and Dissertations

The interaction of proteins with surfaces is a major process involved in protein microarrays. Understanding protein-surface interactions is key to improving the performance of protein microarrays, but current understanding of the behavior of proteins on surfaces is lacking. Prevailing theories on the subject, which suggest that proteins should be stabilized when tethered to surfaces, do not explain the experimentally observed fact that proteins are often denatured on surfaces. This document outlines several studies done to develop a model which is capable of predicting the stabilization and destabilization of proteins tethered to surfaces. As the start point of the research, part …

Inkjet Printability Of Electronic Materials Important To The Manufacture Of Fully Printed Otfts, Sooman Lim

Dissertations

In this study, the inkjet printability of materials important to fabricating OTFTs was researched. In order to understand the jetting evolution of inkjet printed inks, simulations were performed with a nano copper and nano particle silver ink. To predict the inkjettability of the nano copper ink, Z and Oh numbers at different temperatures were determined. The results from the simulation studies were compared to experimental results obtained using a Dimatix inkjet printer. For the semiconductor ink, the inkjet printability of two organic semiconductors, P2TDC17FT4 (poly[(3,7-diheptadecylthieno[3,2-b]thieno[2',3':4,5]thieno[2,3-d]thiophene-2,6-diyl)[2,2'-bithiophene]-5,5'-diyl] dissolved in 1,2-dichlorobenzene and P3HT (poly-3 hexylthiophene) were compared to determine the relationship between drop …

Clay Minerals For Nanocomposites And Biotechnology: Surface Modification, Dynamics And Responses To Stimuli, Hendrik Heinz

College of Polymer Science and Polymer Engineering

Clay minerals find a wide range of application in composites, paints, drilling liquids, cosmetics, and medicine. This article reviews chemical and physical properties of natural and organically modified clay minerals to understand the nanometre-scale structure, surface characteristics, and application in functional materials. The relation between fundamental properties and materials design is emphasized and illustrated by examples. The discussion comprises the following: an overview; surface structure and cation density; solubility and solubility reversal by surface modification; the degree of covalent and ionic bonding represented by atomic charges; the distribution of metal substitution sites; measurements and simulations of interfacial properties at the …

One-Dimensional-Turbulence Simulation Of Flame Extinction And Reignition In Planar Ethylene Jet Flames, David O. Lignell, Devin Rappleye

Faculty Publications

A series of three simulations of temporally evolving, planar, nonpremixed ethylene jet flames are performed using the one-dimensional-turbulence (ODT) model. The simulations are performed at a fixed Reynolds number, but varying Damköhler numbers, under conditions that result in significant flame extinction and reignition. Results are compared to corresponding direct numerical simulations (DNSs), which exhibit 40, 70, and nearly 100% peak flame extinction among the three cases. The planar, temporal configuration is ideal for comparison and validation of the ODT model, and identical thermodynamic, transport, and kinetic models were used. The ODT model captures the jet evolution and heat …

Multi-Processor Computation Of Thrombus Growth And Embolization In A Model Of Blood-Biomaterial Interaction Based On Fluid Dynamics, Brandon Thomas Andersen

Theses and Dissertations

This work describes the development and testing of a real-time three-dimensional computational fluid dynamics simulation of thrombosis and embolization to be used in the design of blood-contacting devices. Features of the model include the adhesion and aggregation of blood platelets on device material surfaces, shear and chemical activation of blood platelets, and embolization of platelet aggregates due to shear forces. As thrombus develops, blood is diverted from its regular flow field. If shear forces on a thrombus are sufficient to overcome the strength of adhesion, the thrombus is dislodged from the wall. Development of the model included preparing thrombosis and …

Using Thermally Coupled Reactive Distillation Columns In Biodiesel Production, Nghi Nguyen, Yaşar Demirel

Yaşar Demirel Publications

Production of ethyl dodecanoate (biodiesel) using lauric acid and methanol with a solid acid catalyst of sulfated zirconia is studied by using two distillation sequences. In the first sequence, the methanol recovery column follows the reactive distillation column. In the second sequence, the reactive distillation and methanol recovery columns are thermally coupled. Thermally coupled distillation sequences may consume less energy by allowing interconnecting vapor and liquid streams between the two columns to elminate reboiler or condenser or both. Here we study the thermally coupled side-stripper reactive distillation and eliminate the condenser of the reactive distillation column. Both the sequences are …

Design Of Novel Drug Delivery System And Optimal Dosage Regimens, Kwang Seok Kim

Dissertations

Three representative drug delivery systems were analyzed to emphasize the roles of mathematical models and computer-aided simulations in pharmaceutical research. In the first project, a protocol was developed so that the optimal regimen, consisting of the intravenous boluses and subsequent infusion of theophylline, could be obtained once information on the pharmacokinetics became available. The method was based on a two-compartment model of the human body. A module was created and posted on a website for free access. The second project dealt with the transdermal heat-assisted delivery of corticosterone. Heat conduction and drug diffusion through the patch and the skin were …

The Structure And Stability Of Alpha-Helical, Orthogonal-Bundle Proteins On Surfaces, Shuai Wei

Theses and Dissertations

The interaction of proteins with surfaces is a major problem involved in protein microarrays. Understanding protein/surface interactions is key to improving the performance of protein microarrays, but current understanding of the behavior of proteins on surfaces is lacking. Prevailing theories on the subject, which suggest that proteins should be stabilized when tethered to surfaces, do not explain the experimentally observed fact that proteins are often denatured on surfaces. In an attempt to develop some predictive capabilities with respect to protein/surface interactions, it was asked in previous works if the stabilization/destabilization of proteins on surfaces could be correlated to secondary structure …

Simulation Of A Tubular Solid Oxide Fuel Cell Stack Operating On Biomass Syngas Using Aspen Plus, Wayne Doherty, Anthony Reynolds, David Kennedy

Articles

A tubular solid oxide fuel cell (SOFC) stack was modelled and its operation on biomass syn-gas was investigated. The objective of this work was to develop a computer simulation model of a biomass gasification-SOFC (BG-SOFC) system capable of predicting performance under various operating conditions and using diverse fuels. The stack was modelled using Aspen Plus and considers ohmic, activation and concentration losses. It was validated against published data for operation on natural gas. Operating parameters such as fuel and air utilisation factor U_f and U_a, current density j and steam to carbon ratio STCR were varied and …

Prediction Of Fluid Viscosity Through Transient Molecular Dynamic Simulations, Jason Christopher Thomas

Theses and Dissertations

A novel method of calculating viscosity from molecular dynamics simulations is developed, benchmarked, and tested. The technique is a transient method which has the potential to reduce CPU requirements for many conditions. An initial sinusoidal velocity profile is overlaid upon the peculiar velocities of the individual molecules in an equilibrated simulation. The transient relaxation of this initial velocity profile is then compared to the corresponding analytical solution of the momentum equation by adjusting the viscosity-related parameters in the constitutive equation that relate the shear rate to the stress tensor. The newly developed Transient Molecular Dynamics (TMD) method was tested for …

Modelling Of Coal Slag Flow And Layer Thickness In A High Temperature Entrained Flow Gasifier, H. Katalambula

Tanzania Journal of Engineering and Technology (TJET)

A 2-D model for the slag flow simulation in an entrained flow gasifier has been developed. In addition to mass, momentum and energy conservation equations, volume of fluid (VOF) equation was solved to track the liquid-gas interface. Liquid phase consists of melted coal ash particles which deposits on the wall and move downward. The gasification reaction is not considered here but it is postulated to have a mass flow through the interface towards the mass of the liquid phase. The reactor walls are usually kept cold so a temperature gradient and then a solid layer form within the slag layer. …