Development of one-dimensional and two-dimensional computational tools that simulate steady internal condensing flows in terrestrial and zero-gravity environments

This dissertation presents an effective quasi one-dimensional (1-D) computational simulation tool and a full two-dimensional (2-D) computational simulation methodology for steady annular/stratified internal condensing flows of pure vapor. These simulation tools are used to investigate internal condensing flows in both gravity as well as shear driven environments. Through accurate numerical simulations of the full two dimensional governing equations, results for laminar/laminar condensing flows inside mm-scale ducts are presented. The methodology has been developed using MATLAB/COMSOL platform and is currently capable of simulating film-wise condensation for steady (and unsteady flows). Moreover, a novel 1-D solution technique, capable of simulating condensing flows inside rectangular and circular ducts with different thermal boundary conditions is also presented. The results obtained from the 2-D scientific tool and 1-D engineering tool, are validated and synthesized with experimental results for gravity dominated flows inside vertical tube and inclined channel; and, also, for shear/pressure driven flows inside horizontal channels. Furthermore, these simulation tools are employed to demonstrate key differences of physics between gravity dominated and shear/pressure driven flows. A transition map that distinguishes shear driven, gravity driven, and “mixed” driven flow zones within the non-dimensional parameter space that govern these duct flows is presented along with the film thickness and heat transfer correlations that are valid in these zones. It has also been shown that internal condensing flows in a micro-meter scale duct experiences shear driven flow, even in different gravitational environments. The full 2-D steady computational tool has been employed to investigate the length of annularity. The result for a shear driven flow in a horizontal channel shows that in absence of any noise or pressure fluctuation at the inlet, the onset of non-annularity is partly due to insufficient shear at the liquid-vapor interface. This result is being further corroborated/investigated by R. R. Naik with the help of the unsteady simulation tool. The condensing flow results and flow physics understanding developed through these simulation tools will be instrumental in reliable design of modern micro-scale and spacebased thermal systems.

COMPUTATIONAL STUDY OF MICROSTRUCTURE-PROPERTYMECHANISM RELATIONS IN FERROIC COMPOSITES

Ferroic materials, as notable members of smart materials, have been widely used in applications that perform sensing, actuation and control. The macroscopic property change of ferroic materials may become remarkably large during ferroic phase transition, leading to the fact that the macroscopic properties can be tuned by carefully applying a suitable external field (electric, magnetic, stress). To obtain an enhancement in physical and/or mechanical properties, different kinds of ferroic composites have been fabricated. The properties of a ferroic composite are determined not only by the properties and relative amounts of the constituent phases, but also by the microstructure of individual phase such as the phase connectivity, phase size, shape and spatial arrangement. This dissertation mainly focuses on the computational study of microstructure – property – mechanism relations in two representative ferroic composites, i.e., two-phase particulate magnetoelectric (ME) composite and polymer matrix ferroelectric composite. The former is a great example of ferroic composite exhibiting a new property and functionality that neither of the constituent phases possesses individually. The latter well represents the kind of ferroic composites having property combinations that are better than the existing materials. Phase field modeling was employed as the computing tool, and the required models for ferroic composites were developed based on existing models for monolithic materials. Extensive computational simulations were performed to investigate the microstructure-property relations and the underlying mechanism in ferroic composites. In particulate, it is found that for ME composite 0-3 connectivity (isolated magnetostrictive phase) is necessary to exhibit ME effect, and small but finite electrical conductivity of isolated magnetic phase can beneficially enhance ME effect. It is revealed that longitudinal and transverse ME coefficients of isotropic 0-3 particulate composites can be effectively tailored by controlling magnetic domain structures without resort to anisotropic two-phase microstructures. Simulations also show that the macroscopic properties of the ferroelectricpolymer composites critically depend on the ferroelectric phase connectivity while are not sensitive to the sizes and internal grain structures of the ceramic particles. Texturing is found critical to exploit the paraelectric«ferroelectric phase transition and nonlinear polarization behavior in paraelectric polycrystal and its polymer matrix composite. Additionally, a Diffuse Interface Field model was developed to simulate packing and motion in liquid phase which is promising for studying the fabrication of particulatepolymer composites.

Length of the annular regime for condensing flows inside a horizontal channel - the experimental determination of its values and its trends

The experiments observe and measure the length of the annular regime in fully condensing quasi-steady (steady-in-the-mean) flows of pure FC-72 vapor in a horizontal condenser (rectangular cross-section of 2 mm height, 15 mm width, and 1 m length). The sides and top of the duct are made of clear plastic that allows flow visualization. The experimental system in which this condenser is used is able to control and achieve different quasi-steady mass flow rates, inlet pressures, and wall cooling conditions (by adjustment of the temperature and flow rate of the cooling water flowing underneath the condensing-plate). The reported correlations and measurements for the annular length are also vital information for determining the length of the annular regime and proposing extended correlation (covering many vapors and a larger parameter set than the experimentally reported version here) by ongoing independent modeling and computational simulation approach.

Computational simulations of latent heat thermal energy storage systems - with innovative and first-principles based simulation for the underlying unsteady melting (and solidification) processes

This thesis develops an effective modeling and simulation procedure for a specific thermal energy storage system commonly used and recommended for various applications (such as an auxiliary energy storage system for solar heating based Rankine cycle power plant). This thermal energy storage system transfers heat from a hot fluid (termed as heat transfer fluid - HTF) flowing in a tube to the surrounding phase change material (PCM). Through unsteady melting or freezing process, the PCM absorbs or releases thermal energy in the form of latent heat. Both scientific and engineering information is obtained by the proposed first-principle based modeling and simulation procedure. On the scientific side, the approach accurately tracks the moving melt-front (modeled as a sharp liquid-solid interface) and provides all necessary information about the time-varying heat-flow rates, temperature profiles, stored thermal energy, etc. On the engineering side, the proposed approach is unique in its ability to accurately solve – both individually and collectively – all the conjugate unsteady heat transfer problems for each of the components of the thermal storage system. This yields critical system level information on the various time-varying effectiveness and efficiency parameters for the thermal storage system.

Reynolds-stress turbulence model in the KIVA code for engine simulation

A Reynolds-Stress Turbulence Model has been incorporated with success into the KIVA code, a computational fluid dynamics hydrocode for three-dimensional simulation of fluid flow in engines. The newly implemented Reynolds-stress turbulence model greatly improves the robustness of KIVA, which in its original version has only eddy-viscosity turbulence models. Validation of the Reynolds-stress turbulence model is accomplished by conducting pipe-flow and channel-flow simulations, and comparing the computed results with experimental and direct numerical simulation data. Flows in engines of various geometry and operating conditions are calculated using the model, to study the complex flow fields as well as confirm the model’s validity. Results show that the Reynolds-stress turbulence model is able to resolve flow details such as swirl and recirculation bubbles. The model is proven to be an appropriate choice for engine simulations, with consistency and robustness, while requiring relatively low computational effort.

Three dimensional finite element simulation of polymer melting and flow in a single-screw extruder : optimization of screw channel geometry

Single-screw extrusion is one of the widely used processing methods in plastics industry, which was the third largest manufacturing industry in the United States in 2007 [5]. In order to optimize the single-screw extrusion process, tremendous efforts have been devoted for development of accurate models in the last fifty years, especially for polymer melting in screw extruders. This has led to a good qualitative understanding of the melting process; however, quantitative predictions of melting from various models often have a large error in comparison to the experimental data. Thus, even nowadays, process parameters and the geometry of the extruder channel for the single-screw extrusion are determined by trial and error. Since new polymers are developed frequently, finding the optimum parameters to extrude these polymers by trial and error is costly and time consuming. In order to reduce the time and experimental work required for optimizing the process parameters and the geometry of the extruder channel for a given polymer, the main goal of this research was to perform a coordinated experimental and numerical investigation of melting in screw extrusion. In this work, a full three-dimensional finite element simulation of the two-phase flow in the melting and metering zones of a single-screw extruder was performed by solving the conservation equations for mass, momentum, and energy. The only attempt for such a three-dimensional simulation of melting in screw extruder was more than twenty years back. However, that work had only a limited success because of the capability of computers and mathematical algorithms available at that time. The dramatic improvement of computational power and mathematical knowledge now make it possible to run full 3-D simulations of two-phase flow in single-screw extruders on a desktop PC. In order to verify the numerical predictions from the full 3-D simulations of two-phase flow in single-screw extruders, a detailed experimental study was performed. This experimental study included Maddock screw-freezing experiments, Screw Simulator experiments and material characterization experiments. Maddock screw-freezing experiments were performed in order to visualize the melting profile along the single-screw extruder channel with different screw geometry configurations. These melting profiles were compared with the simulation results. Screw Simulator experiments were performed to collect the shear stress and melting flux data for various polymers. Cone and plate viscometer experiments were performed to obtain the shear viscosity data which is needed in the simulations. An optimization code was developed to optimize two screw geometry parameters, namely, screw lead (pitch) and depth in the metering section of a single-screw extruder, such that the output rate of the extruder was maximized without exceeding the maximum temperature value specified at the exit of the extruder. This optimization code used a mesh partitioning technique in order to obtain the flow domain. The simulations in this flow domain was performed using the code developed to simulate the two-phase flow in single-screw extruders.

Integration of computational models and experimental characterization to study internal frost damage in cementitious materials

The objective of this doctoral research is to investigate the internal frost damage due to crystallization pore pressure in porous cement-based materials by developing computational and experimental characterization tools. As an essential component of the U.S. infrastructure system, the durability of concrete has significant impact on maintenance costs. In cold climates, freeze-thaw damage is a major issue affecting the durability of concrete. The deleterious effects of the freeze-thaw cycle depend on the microscale characteristics of concrete such as the pore sizes and the pore distribution, as well as the environmental conditions. Recent theories attribute internal frost damage of concrete is caused by crystallization pore pressure in the cold environment. The pore structures have significant impact on freeze-thaw durability of cement/concrete samples. The scanning electron microscope (SEM) and transmission X-ray microscopy (TXM) techniques were applied to characterize freeze-thaw damage within pore structure. In the microscale pore system, the crystallization pressures at sub-cooling temperatures were calculated using interface energy balance with thermodynamic analysis. The multi-phase Extended Finite Element Modeling (XFEM) and bilinear Cohesive Zone Modeling (CZM) were developed to simulate the internal frost damage of heterogeneous cement-based material samples. The fracture simulation with these two techniques were validated by comparing the predicted fracture behavior with the captured damage from compact tension (CT) and single-edge notched beam (SEB) bending tests. The study applied the developed computational tools to simulate the internal frost damage caused by ice crystallization with the two dimensional (2-D) SEM and three dimensional (3-D) reconstructed SEM and TXM digital samples. The pore pressure calculated from thermodynamic analysis was input for model simulation. The 2-D and 3-D bilinear CZM predicted the crack initiation and propagation within cement paste microstructure. The favorably predicted crack paths in concrete/cement samples indicate the developed bilinear CZM techniques have the ability to capture crack nucleation and propagation in cement-based material samples with multiphase and associated interface. By comparing the computational prediction with the actual damaged samples, it also indicates that the ice crystallization pressure is the main mechanism for the internal frost damage in cementitious materials.

Computational fluids domain reduction to a simplified fluid network

The primary goal of this project is to demonstrate the practical use of data mining algorithms to cluster a solved steady-state computational fluids simulation (CFD) flow domain into a simplified lumped-parameter network. A commercial-quality code, “cfdMine” was created using a volume-weighted k-means clustering that that can accomplish the clustering of a 20 million cell CFD domain on a single CPU in several hours or less. Additionally agglomeration and k-means Mahalanobis were added as optional post-processing steps to further enhance the separation of the clusters. The resultant nodal network is considered a reduced-order model and can be solved transiently at a very minimal computational cost. The reduced order network is then instantiated in the commercial thermal solver MuSES to perform transient conjugate heat transfer using convection predicted using a lumped network (based on steady-state CFD). When inserting the lumped nodal network into a MuSES model, the potential for developing a “localized heat transfer coefficient” is shown to be an improvement over existing techniques. Also, it was found that the use of the clustering created a new flow visualization technique. Finally, fixing clusters near equipment newly demonstrates a capability to track temperatures near specific objects (such as equipment in vehicles).

EXPERIMENTAL AND COMPUTATIONAL STUDIES OF ELECTROMAGNETIC CLOAKING AT MICROWAVES

An invisibility cloak is a device that can hide the target by enclosing it from the incident radiation. This intriguing device has attracted a lot of attention since it was first implemented at a microwave frequency in 2006. However, the problems of existing cloak designs prevent them from being widely applied in practice. In this dissertation, we try to remove or alleviate the three constraints for practical applications imposed by loosy cloaking media, high implementation complexity, and small size of hidden objects compared to the incident wavelength. To facilitate cloaking design and experimental characterization, several devices and relevant techniques for measuring the complex permittivity of dielectric materials at microwave frequencies are developed. In particular, a unique parallel plate waveguide chamber has been set up to automatically map the electromagnetic (EM) field distribution for wave propagation through the resonator arrays and cloaking structures. The total scattering cross section of the cloaking structures was derived based on the measured scattering field by using this apparatus. To overcome the adverse effects of lossy cloaking media, microwave cloaks composed of identical dielectric resonators made of low loss ceramic materials are designed and implemented. The effective permeability dispersion was provided by tailoring dielectric resonator filling fractions. The cloak performances had been verified by full-wave simulation of true multi-resonator structures and experimental measurements of the fabricated prototypes. With the aim to reduce the implementation complexity caused by metamaterials employment for cloaking, we proposed to design 2-D cylindrical cloaks and 3-D spherical cloaks by using multi-layer ordinary dielectric material (εr>1) coating. Genetic algorithm was employed to optimize the dielectric profiles of the cloaking shells to provide the minimum scattering cross sections of the cloaked targets. The designed cloaks can be easily scaled to various operating frequencies. The simulation results show that the multi-layer cylindrical cloak essentially outperforms the similarly sized metamaterials-based cloak designed by using the transformation optics-based reduced parameters. For the designed spherical cloak, the simulated scattering pattern shows that the total scattering cross section is greatly reduced. In addition, the scattering in specific directions could be significantly reduced. It is shown that the cloaking efficiency for larger targets could be improved by employing lossy materials in the shell. At last, we propose to hide a target inside a waveguide structure filled with only epsilon near zero materials, which are easy to implement in practice. The cloaking efficiency of this method, which was found to increase for large targets, has been confirmed both theoretically and by simulations.

COMPUTATIONAL ANALYSIS OF THE AEROELASTIC DYNAMICS OF A WIND TURBINE BLADE WITH VARIABLE-SPEED STALL CONTROL

The accuracy of simulating the aerodynamics and structural properties of the blades is crucial in the wind-turbine technology. Hence the models used to implement these features need to be very precise and their level of detailing needs to be high. With the variety of blade designs being developed the models should be versatile enough to adapt to the changes required by every design. We are going to implement a combination of numerical models which are associated with the structural and the aerodynamic part of the simulation using the computational power of a parallel HPC cluster. The structural part models the heterogeneous internal structure of the beam based on a novel implementation of the Generalized Timoshenko Beam Model Technique.. Using this technique the 3-D structure of the blade is reduced into a 1-D beam which is asymptotically equivalent. This reduces the computational cost of the model without compromising its accuracy. This structural model interacts with the Flow model which is a modified version of the Blade Element Momentum Theory. The modified version of the BEM accounts for the large deflections of the blade and also considers the pre-defined structure of the blade. The coning, sweeping of the blade, tilt of the nacelle and the twist of the sections along the blade length are all computed by the model which aren’t considered in the classical BEM theory. Each of these two models provides feedback to the other and the interactive computations lead to more accurate outputs. We successfully implemented the computational models to analyze and simulate the structural and aerodynamic aspects of the blades. The interactive nature of these models and their ability to recompute data using the feedback from each other makes this code more efficient than the commercial codes available. In this thesis we start off with the verification of these models by testing it on the well-known benchmark blade for the NREL-5MW Reference Wind Turbine, an alternative fixed-speed stall-controlled blade design proposed by Delft University, and a novel alternative design that we proposed for a variable-speed stall-controlled turbine, which offers the potential for more uniform power control and improved annual energy production.. To optimize the power output of the stall-controlled blade we modify the existing designs and study their behavior using the aforementioned aero elastic model.

ACETYL RADICAL IN TOBACCO SMOKE: DETECTION, QUANTIFICATION AND SIMULATION

Free radicals are present in cigarette smoke and can have a negative effect on human health by attacking lipids, nucleic acids, proteins and other biologically important species. However, because of the complexity of the tobacco smoke system and the dynamic nature of radicals, little is known about the identity of the radicals, and debate continues on the mechanisms by which those radicals are produced. In this study, acetyl radicals were trapped from the gas phase using 3-amino-2, 2, 5, 5- tetramethyl-proxyl (3AP) on solid support to form stable 3AP adducts for later analysis by high performance liquid chromatography (HPLC), mass spectrometry/tandem mass spectrometry (MS-MS/MS) and liquid chromatography- mass spectrometry (LC-MS). Simulations of acetyl radical generation were performed using Matlab and the Master Chemical Mechanism (MCM) programs. A range of 10- 150 nmol/cigarette of acetyl radical was measured from gas phase tobacco smoke of both commerial and research cigarettes under several different smoking conditions. More radicals were detected from the puff smoking method compared to continuous flow sampling. Approximately twice as many acetyl radicals were trapped when a GF/F particle filter was placed before the trapping zone. Computational simulations show that NO/NO2 reacts with isoprene, initiating chain reactions to produce a hydroxyl radical, which abstracts hydrogen from acetaldehyde to generate acetyl radical. With initial concentrations of NO, acetaldehyde, and isoprene in a real-world cigarette smoke scenario, these mechanisms can account for the full amount of acetyl radical detected experimentally. This study contributes to the overall understanding of the free radical generation in gas phase cigarette smoke.

Assessments and Computational Simulations in Support of a Time-Varying Mass Flow Rate Measurement Technique for Pulsatile Gas Flow

This thesis covers the correction, and verification, development, and implementation of a computational fluid dynamics (CFD) model for an orifice plate meter. Past results were corrected and further expanded on with compressibility effects of acoustic waves being taken into account. One dynamic pressure difference transducer measures the time-varying differential pressure across the orifice meter. A dynamic absolute pressure measurement is also taken at the inlet of the orifice meter, along with a suitable temperature measurement of the mean flow gas. Together these three measurements allow for an incompressible CFD simulation (using a well-tested and robust model) for the cross-section independent time-varying mass flow rate through the orifice meter. The mean value of this incompressible mass flow rate is then corrected to match the mean of the measured flow rate( obtained from a Coriolis meter located up stream of the orifice meter). Even with the mean and compressibility corrections, significant differences in the measured mass flow rates at two orifice meters in a common flow stream were observed. This means that the compressibility effects associated with pulsatile gas flows is significant in the measurement of the time-varying mass flow rate. Future work (with the approach and initial runs covered here) will provide an indirect verification of the reported mass flow rate measurements.