Computational Engineering Commons^™

The Influence Of Heat And Mass Transfer On The Setting Rate Of Adhesives Between Porous Substrates, Mubarak Mohammed Khlewee

Electronic Theses and Dissertations

The dynamic penetration of fluid into a porous media where other changes are occurring such as temperature or concentration is of interest to a number of situations. However, little experimental and theoretical analysis of this situation is found in the literature where most of the previously published works have studied the penetration with constant physical properties, where there is no change of the fluid as it enters the pores. This situation is important in the setting of adhesives in porous medium such as in the setting of hot melt and water-based adhesives in the production of paper based packaging. The …

Optimal Design And Operation Of Integrated Hydrogen Generation And Utilization Plants, Ijiwole Solomon Ijiyinka

Graduate Theses, Dissertations, and Problem Reports

There are considerable efforts worldwide for reducing the use of fossil fuel for energy production. While renewable energy sources are being increasingly used, fossil fuel still contribute about 80% of the energy used worldwide. As a result, the level of CO₂ is still increasing fast in the atmosphere currently exceeding about 410 parts per million (ppm). For reducing CO₂ build up in the atmosphere, various approaches are being investigated. For the electric power generation sector, two key approaches are post-combustion CO₂ capture and use of hydrogen as a fuel for power generation. These two solutions can also …

Impact Of Spallation And Internal Radiation On Fibrous Ablative Materials, Raghava Sai Chaitanya Davuluri

Theses and Dissertations--Mechanical Engineering

Space vehicles are equipped with Thermal Protection Systems (TPS) that encounter high heat rates and protect the payload while entering a planetary atmosphere. For most missions that interest NASA, ablative materials are used as TPS. These materials undergo several mass and energy transfer mechanisms to absorb intense heat. The size and construction of the TPS are based on the composition of the planetary atmosphere and the impact of various ablative mechanisms on the flow field and the material. Therefore, it is essential to quantify the rates of different ablative phenomena to model TPS accurately. In this work, the impact of …

Analysis Of Physicochemical Properties And Terrestrial Dynamics Of Mechanically Formed Micro-Nano Scaled Particles From Agricultural Plastic Mulches, Anton Friedrich Astner

Doctoral Dissertations

Release of microplastics (MPs) and nanoplastics (NPs) into agricultural fields is of great concern due to their reported ecotoxicity to organisms that provide beneficial service to the soil such as earthworms, and the potential ability of MPs and NPs to enter the food chain. Most fundamental studies of the fate and transport of plastic particulates in terrestrial environments employ idealized MP materials as models, such as monodisperse polystyrene spheres. In contrast, plastics that reside in agricultural soils consist of polydisperse fragments resulting from degraded films employed in agriculture. There exists a need for more representative materials in fundamental studies of …

Elucidation Of Active Site And Mechanism Of Metal Catalysts Supported In Nu-1000, Hafeera Shabbir

All Dissertations

Advances in extraction of shale oil and gas has increased the production of geographically stranded natural gas (primarily consisting of methane (C1) and ethane (C2)) that is burned on site. A potential utilization strategy for shale gas is to convert it into fuel range hydrocarbons by catalytic dehydrogenation followed by oligomerization by direct efficient catalysts. This work focuses on understanding metal cation catalysts supported on metal-organic framework (MOF) NU-1000 that will actively and selectively do this transformation under mild reaction conditions, while remaining stable to deactivation (via metal agglomeration or sintering). I built computational models validated by experimental methods to …

Accelerated Catalyst Diffusion In Chemically Amplified Resists, Christopher M. Bottoms

Doctoral Dissertations

Quantitative reaction-diffusion models are critical for the development of high-resolution lithographic processes based on chemically amplified resists (CARs). CARs consist of a glassy polymer resin with a photoacid generator. Patterns are formed through a coupled reaction-diffusion process. It is known that reaction kinetics is controlled by the slow diffusion of acid-anion pairs (catalysts), and catalyst diffusion lengths partly control the pattern resolution and uniformity. However, it is difficult to quantify the diffusivity during reaction, let alone examine the roles of polymer-ion and ion-ion interactions on catalyst mobility, using direct measurements. This work presents a concerted experimental and computational effort to …

The Effect Of Oxygen On Properties Of Zirconium Metal, Jie Zhao

Doctoral Dissertations

The influence of oxygen on the thermophysical properties of zirconium has been investigated using MSL-EML (Material Science Laboratory Electromagnetic Levitator) on ISS (International Space Station) in collaboration with NASA (National Aeronautics and Space Administration), ESA (European Space Agency), and DLR (German Aerospace Center). Zirconium samples with different oxygen concentrations was subjected to multiple melt cycles during which the thermophysical properties, such as density, viscosity and surface tension, have been measured at various undercooled and superheated temperatures. Also, there are melt cycles for verifying the solidification mechanism. Similar samples were found to show anomalous nucleation of the solid for certain ranges …

Coarse-Grained Dynamically Accurate Simulations Of Ionic Liquids At Vacuum-Interface, Tyler D. Stoffel

Theses and Dissertations--Mechanical Engineering

Ionic liquids, possessing improved properties in many areas of technical application, are excellent candidates as components in development of next-generation technology, including ultra-high energy batteries. If they are thus applied, however, extensive interfacial analysis of any selected ionic configuration will likely be required. Molecular dynamics (MD) provides an advantageous route by which this may be accomplished, but can fall short in observing some phenomena only present at larger time/length scales than it can simulate. Often times this is approached by coarse-graining (CG), with which scope of simulation can be significantly increased. However, coarse-grained MD systems are generally known to produce …

Fluid Agitation Studies For Drug Product Containers Using Computational Fluid Dynamics, Matthew Hiroki Ichinose

Master's Theses

At Amgen, the Automated Vision Inspection (AVI) systems capture the movement of unwanted particles in Amgen's drug product containers. For quality inspection, the AVI system must detect these undesired particles using a high speed spin-stop agitation process. To better understand the fluid movements to swirl the particles away from the walls, Computational Fluid Dynamics (CFD) is used to analyze the nature of the two phase flow of air and a liquid solution.

Several 2-D and 3-D models were developed using Fluent to create simulations of Amgen's drug product containers for a 1 mL syringe, 2.25 mL syringe, and a 5 …

Image-Based Modeling Of Flow Through Porous Media: Development Of Multiscale Techniques For The Pore Level, Timothy Wayne Thibodeaux

LSU Doctoral Dissertations

Increasingly, imaging technology allows porous media problems to be modeled at microscopic and sub-microscopic levels with finer resolution. However, the physical domain size required to be representative of the media prohibits comprehensive micro-scale simulation. A hybrid or multiscale approach is necessary to overcome this challenge. In this work, a technique was developed for determining the characteristic scales of porous materials, and a multiscale modeling methodology was developed to better understand the interaction/dependence of phenomena occurring at different microscopic scales. The multiscale method couples microscopic simulations at the pore and sub-pore scales. Network modeling is a common pore-scale technique which employs …

An Application Of M-Matrices To Preserve Bounded Positive Solutions To The Evolution Equations Of Biofilm Models, Richard S. Landry Jr.

University of New Orleans Theses and Dissertations

In this work, we design a linear, two step implicit finite difference method to approximate the solutions of a biological system that describes the interaction between a microbial colony and a surrounding substrate. Three separate models are analyzed, all of which can be described as systems of partial differential equations (PDE)s with nonlinear diffusion and reaction, where the biological colony grows and decays based on the substrate bioavailability. The systems under investigation are all complex models describing the dynamics of biological films. In view of the difficulties to calculate analytical solutions of the models, we design here a numerical technique …

Multiphase Flow Modeling For Design And Optimization Of A Novel Down-Flow Bubble Column, Mutharasu Lalitha Chockalingam

LSU Doctoral Dissertations

The application of the Euler-Euler framework based Computational Fluid Dynamics (CFD) models for simulating the two-phase gas-liquid bubbly flow in down-flow bubble columns is discussed in detail. Emphasis is given towards the modelling and design optimization of a novel down-flow bubble column. The design features of this novel down-flow bubble column and its advantages over a conventional Plunging Jet down-flow bubble column are discussed briefly. Then, some of the present challenges in simulating a conventional Plunging Jet down-flow bubble column in the Euler-Euler framework is highlighted, and a sigmoid function based drag modification function is implemented to overcome those challenges. …

Ion Size Effects On The Properties Of Charge Regulating Electric Double Layers, Divya Jyoti Prakash

Nanoscience and Microsystems ETDs

The behavior of charged interfaces formed in various systems like colloidal solution, fuel cells, battery, electro-deposition, catalysis is governed by the properties of electrical double layer(EDL). Civilized model with charge regulation boundary condition determined by thermodynamic equilibrium at the interface has been used to model electrical double layer and shows that size of the solvent plays a critical role in characterizing the properties of EDL using classical density functional theory.This thesis investigates the impact of ion size in electrolyte solutions on the electrical double layer formed at the interface using a similar model. It is found that ion size greatly …

Improving Predictive Capabilities Of Classical Cascade Theory For Nonproliferation Analysis, David Allen Vermillion

Doctoral Dissertations

Uranium enrichment finds a direct and indispensable function in both peaceful and nonpeaceful nuclear applications. Today, over 99% of enriched uranium is produced by gas centrifuge technology. With the international dissemination of the Zippe archetypal design in 1960 followed by the widespread illicit centrifuge trafficking efforts of the A.Q. Khan network, traditional barriers to enrichment technologies are no longer as effective as they once were. Consequently, gas centrifuge technology is now regarded as a high-priority nuclear proliferation threat, and the international nonproliferation community seeks new avenues to effectively and efficiently respond to this emergent threat.

Effective response first requires an …

Large Scale Brownian Dynamics Simulation Of Dilute And Semidilute Polymeric Solutions, Amir Saadat

Doctoral Dissertations

Excluded Volume (EV) and Hydrodynamic Interactions (HI) play a central role in static and dynamic properties of macromolecules in solution under equilibrium and nonequilibrium settings. The computational cost of incorporating HI in mesoscale Brownian dynamics (BD) simulations, particularly in the semidilute regime has motivated significant research aimed at development of high-fidelity and efficient techniques.

In this study, I have developed several algorithms for the mesoscale bead-spring representation of a macromolecular solution in dilute and semidilute regimes. The Krylov subspace method enables fast calculation of single chain dynamics with simulation time scaling of O(N_b²) [order N …

A Model For Complex Heat And Mass Transport Involving Porous Media With Related Applications, Furqan A. Khan

Electronic Thesis and Dissertation Repository

Heat and mass transfer involving porous media is prevalent in, for example, air-conditioning, drying, food storage, and chemical processing. Such applications require non-equilibrium heat and mass (or moisture) transfer modeling inside porous media in conjugate fluid/porous/solid framework. Moreover, modeling of turbulence and turbulent heat and mass transfer becomes essential for many applications. A comprehensive literature review shows a scarcity of models having such capabilities. In this respect, the objectives of the present thesis are to: i) develop a formulation that simulates non-equilibrium heat and mass transfer in conjugate fluid/porous/solid framework, ii) demonstrate the capabilities of the developed formulation by simulating …

Applying Bayesian Machine Learning Methods To Theoretical Surface Science, Shane Carr

McKelvey School of Engineering Theses & Dissertations

Machine learning is a rapidly evolving field in computer science with increasingly many applications to other domains. In this thesis, I present a Bayesian machine learning approach to solving a problem in theoretical surface science: calculating the preferred active site on a catalyst surface for a given adsorbate molecule. I formulate the problem as a low-dimensional objective function. I show how the objective function can be approximated into a certain confidence interval using just one iteration of the self-consistent field (SCF) loop in density functional theory (DFT). I then use Bayesian optimization to perform a global search for the solution. …

Slope Stability Enhancement Of An Upstream Tailings Dam: Laboratory Testing And Numerical Modelling, Yazeed A. Alsharedah

Electronic Thesis and Dissertation Repository

Mine tailings are the byproduct of mining activities, which need to be disposed of once the ore is extracted. They can be disposed of in either dry or wet forms. The latter is most common with the tailings being disposed of in the form of slurry inside retention structures. The retention structure may be a natural, manmade, or built dam, which is the case in most of nowadays mining locations. In this thesis, improving the stability of an upstream tailings dam using soil additives is investigated. The experimental phase of this study involved laboratory tests conducted to characterize mine tailings …

Three-Dimensional Ideal Gas Reference State Based Energy Function, Avdesh Mishra

University of New Orleans Theses and Dissertations

Energy functions are found to be a key of protein structure prediction. In this work, we propose a novel 3-dimensional energy function based on hydrophobic-hydrophilic properties of amino acid where we consider at least three different possible interaction of amino acid in a 3-dimensional sphere categorized as hydrophilic versus hydrophilic, hydrophobic versus hydrophobic and hydrophobic versus hydrophilic. Each of these interactions are governed by a 3-dimensional parameter alpha used to model the interaction and 3-dimensional parameter beta used to model weight of contribution. We use Genetic Algorithm (GA) to optimize the value of alpha, beta and Z-score. We obtain three …

Disinfection And Advanced Oxidation Of Highly Absorbing Fluids By Uv/Vuv Light: Process Modeling And Validation, Ferdinando Crapulli

Electronic Thesis and Dissertation Repository

One of the limitations in treating highly absorbing fluids with ultraviolet photoreactors is the short light penetration into the fluid leading to the following issues: (a) if not engineered properly, ultraviolet photoreactors dealing with highly absorbing fluids are likely to be energy-inefficient due to a non-ideal use of emitted photons and non-uniform dose distribution (b) the quantification of photo-chemical rate constants could be a challenging task due to the severe mixing-limited conditions of the experimental apparatus used during the investigation. As a result, new lab-scale apparatus (alternative to the conventional collimated beam system) and modeling approaches are needed in order …

Modeling Of Spallation Phenomenon In An Arc-Jet Environment, Raghava Sai Chaitanya Davuluri

Theses and Dissertations--Mechanical Engineering

Space vehicles, while entering the planetary atmosphere, experience high loads of heat. Ablative materials are commonly used for a thermal protection system, which undergo mass removal mechanisms to counter the heat rates. Spallation is one of the ablative processes, which is characterized by the ejection of solid particles from the material into the flow. Numerical codes that are used in designing the heat shields ignore this phenomenon. Hence, to evaluate the effectiveness of spallation phenomenon, a numerical model is developed to compute the dynamics and chemistry of the particles. The code is one-way coupled to a CFD code that models …

Analytical And Computational Modeling Of Membrane Nanotubes, Sina Mirzaeifard

Masters Theses

This thesis investigates the interplay between cell membranes and the actin cytoskeleton in cellular structures known as membrane nanotubes. Membrane nanotubes are slender membrane structures that physically connect cells over long distances, and experiments suggest that they play a role in transferring material and information between cells. Disrupting the actin cytoskeleton disrupts membrane nanotubes. Although recent studies have revealed insight into the physical properties and functions of membrane-actin systems, further research is needed to understand their behavior in biological contexts. Membrane nanotubes provide a novel system with which to investigate interactions between the cell membrane and actin.

In this thesis, …

Ab Initio Studies Of Proton Transport In Proton Exchange Membranes, Jeffrey Keith Clark

Doctoral Dissertations

A molecular-level understanding of the factors that contribute to transport properties of proton exchange membranes (PEMs) for fuel cell applications is needed to aid in the development of superior membrane materials. Ab initio electronic structure calculations were undertaken on various PEM ionomer fragments to explore the effects of local hydration, side chain connectivity, protogenic group separation, and specific side chain chemistry on proton dissociation and transfer at low hydration. Cooperative interactions between both intra- and inter-molecular acidic groups and hydrogen bond connectivity were found to enhance proton dissociation at very low degrees of hydration. The energetics associated with proton transfer …

Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera

Doctoral Dissertations

In this work, a systematic computational study directed toward developing a molecular-level understanding of gas adsorption and diffusion characteristics in nano-porous materials is presented. Two different types of porous adsorbents were studied, one crystalline and the other amorphous. Physisorption and diffusion of hydrogen in ten iso-reticular metal-organic frameworks (IRMOFs) were investigated. A set of nine adsorbents taken from a class of novel, amorphous nano-porous materials composed of spherosilicate building blocks and isolated metal sites was also studied, with attention paid to the adsorptive and diffusive behavior of hydrogen, methane, carbon dioxide and their binary mixtures. Both classes of materials were …

Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong

Doctoral Dissertations

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage.

This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities of …