Research Day | 2007 Awardees

Chemistry | Graduate

_070527-021_AwardeeA Theoretical Investigation on the Isomerism and the NMR Properties of Thiosemicarbazones

N. W. S. V. Nuwan De Silva
Faculty Research Advisor: Dr. Titus V. Albu

Hybrid density functional theory calculations at the mPW1PW91/6-31+G(d,p) level of theory have been used to investigate the optimized structures and other molecular properties of five different series of thiosemicarbazones. The investigated compounds were obtained based on acenaphthenequinone, isatin and its derivatives, and alloxan. The focus of the study is the isomerism and the NMR characterization of these thiosemicarbazones. It was found that only the one isomer is expected for thiosemicarbazones and methylthiosemicarbazones, while for dimethylthiosemicarbazones, two isomers are possible. All investigated thiosemicarbazones exhibit a hydrazinic proton that is highly deshielded and resonates far downfield in the proton NMR spectra. This proton is a part of a characteristic six-membered ring, and its NMR properties are a result of its strong, intermolecular hydrogen bond. The relationships between the calculated 1H and 13C NMR chemical shifts and various geometric parameters are reported

Computer Science | Graduate

_070527-027_AwardeeDistributed System for Record Linkage Gold Standard Generation

Jeremy Ey (Pictured) and Andrew Walker
Faculty Research Advisor: Dr. Doug Talbert

Record linkage is the process used to create associations between records in disjoint record sources. This technique has many applications [1,2,3], one example is the linkage of medical records from various hospitals to form a more complete view of an individual’s medical history [4]. The proper evaluation of the algorithms requires measuring the performance of the algorithm over a set with known links. This set is referred to as a gold standard set. These sets are often hand produced. This leads to sets that are either too small or nonexistent [5]. The need to easily produce gold standard data sets has motivated the development of a distributed deterministic rule engine. This system allows for the specification of deterministic rules which are used to produce a gold standard data set. This gold standard set can then be compared to the results produced by implementations and enhancements of record linkage algorithms.

References

  1. Clark, D. E. Practical introduction to record linkage for injury research. Injury Prevention 10, 3 (2004), 186–191.
  2. Winkler, W. The state of record linkage and current research problems. RR99/03, US Bureau of the Census (1999).
  3. Elfeky, M., Verykios, V., and Elmagarmid, A. TAILOR: a record linkage toolbox. Data Engineering, 2002. Proceedings. 18th International Conference on (2002), 17–28.
  4. Working Group on Accurately Linking Information for Health Care Quality and Safety. Linking health care information: proposed methods for improving care and protecting privacy. Markle Foundation, February 2005.
  5. Tromp, M., Reitsma, J., Ravelli, A., Meray, N., and Bonsel, G. Record linkage: Making the most out of errors in linking variables. In AMIA Symposium Proceedings 2006 (2006), pp. 779–783.

Computer Science | Undergraduate

Oscar Package Sets

Wesley Bland
Faculty Research Advisor: Dr. Ambareen Siraj
Collaborators: Thomas Naughton, Geoffrey Vallee, and Stephen L. Scott Oak Ridge National Laboratory

A cluster is a dedicated group of computers working together. For creating and maintaining such a cluster in Linux environment, OSCAR (Open Source Cluster Application Resources) is often used, which combines many of the most popular applications in this environment. Currently, there are many different "flavors" of OSCAR including High Availability and Diskless, and a need for a package set system to simplify the installation. By creating a "package set", different flavors of OSCAR could essentially be combined into a single version, making OSCAR installation much simpler and more flexible for current users The new package set system for OSACR would divide up the different flavors of OSCAR and resolve any conflicts or requirements that may arise in doing so. It would then be incorporated into the main OSCAR code and be released for use with future versions of OSCAR.

_070527-032_AwardeeDesigning for the Mobile Web - Standards and Best Practices

Derek Pennycuff
Faculty Research Advisor: Dr. Ambareen Siraj

This research targets availability of Cascading Style Sheet media support in a variety of mobile devices. The World Wide Web Consortium’s specifications for various web standards document how mobile browsers should behave. Designing based on these standards without testing or documentation on their support proves impossible even in more traditional devices. Testing on all possible mobile platforms is impractical. A baseline level of documentation could lead to a list of best practices when designing for mobile devices. This research seeks to contribute to that documentation with a sampling of cell phones, personal digital assistants, and hand held gaming systems. The research methodology will involve loading in the web browsers of the available hardware a compact test case consisting of all the necessary test criteria and recording the results. These results will be compared against the published standards and analyzed to report the extent of any deviations found.

Mathematics (Graduate)

_070527-034_AwardeeHierarchical Matrix Based Smoother for the Multigrid Method

David Priebel
Faculty Research Advisor: Dr. Sabine Le Borne

Hierarchical matrices are a class of matrices that are well suited to represent sparse data and provide almost linear complexity operations[1]. In particular, the cost of computing the approximate LU decomposition of a hierarchical matrix is relatively inexpensive[2]. This fact makes it possible to apply H-matrices to the problem of smoothing the error of intermediate approximate solutions. Using the H-matrix based method as a smoother for the Multigrid Method results in an improved convergence rate. We have implemented the Multigrid Method with H-matrix smoothing and provide a numerical study of robustness for a variety of test problems.

References

  1. Wolfgang Hackbusch. A sparse matrix arithmetic based on H-matrices. Part 1: Introduction to H-matrices. Computing, 62(2):89-108, 1999.
  2. S. Le Borne, L. Grasedyck. H-matrix preconditioners in convection-dominated problems. SIAM J. Matrix Anal. Appl., 1172-1183 (2006).

Mathematics (Undergraduate)

_070527-038_AwardeeNEW MATHEMATICAL TECHNIQUES FOR COMPUTATIONAL FLUID FLOW SIMULATION

David W. Cook IIl
Faculty Research Advisor: Dr. Sabine Le Borne

Mathematically modeling how fluids flow in an environment is important, allowing for simulations of situations that have prohibitive costs and dangers involved; further, situations which are simply impossible to test in real laboratory experiments can also be simulated. These models often lead to the formation of saddle point systems. Recently, a large amount of research has been devoted to finding more efficient methods for solving systems of equations—saddle point systems, in particular. However, finding techniques which scale up to larger problems with a minimal increase in requirements is a daunting task. We have developed a novel factorization technique H-QR in [1] which allowed the development of a new and widely applicable solver for saddle point problems. The originality of this solver is based on the combination of the well-known null space method with the recently discovered technique of hierarchical matrices.

References

  1. Sabine Le Borne and David W. Cook II. Construction of a discrete divergence-free basis through orthogonal factorization in H-arithmetic. Submitted for publication, 2007.

Physics (Undergraduate)

Limitations and Improvement of the Gamow Window Approximation for Thermonuclear Reaction Rates

J. Tokiwa, R. L. Kozub (Tenn. Tech. U.)
Faculty Research Advisor: Dr. Raymond L. Kozub
Collaborators: M. S. Smith (ORNL), J. P. Scott, E. J. Lingerfelt, K. Chae (ORNL/UT-Knoxville)

The knowledge of thermonuclear reaction rates is vital to simulate numerous types of astrophysical events. Standard codes to calculate rates, such as the tools at nucastrodata.org, utilize a Gaussian approximation [1] to estimate the relative energy range (Gamow window) over which the calculation is performed numerically. This approximation fails by returning an energy range that extends to negative values for some reactions involving low Z particles at low temperatures, such as the d(d, n)3He and d(d, p)t reactions, which are important for Big Bang Nucleosynthesis. A new code has been written to numerically determine the energy range for the calculation needed to obtain an accuracy of less than 1% in the reaction rate, based on rate contributions from various energies in the Gamow window at a given temperature. This extends the rate calculation capabilities at nucastrodata.org to include Big Bang Nucleosynthesis. This research is supported by the U.S. Department of Energy under grants DE-AC05-00OR22725 (ORNL) and DE-FG02-96ER40955 (TTU).

  1. See, e.g., C. E. Rolfs and W. S. Rodney, “Cauldrons in the Cosmos,” The University of Chicago Press, Chicago (1988), p. 158.

Exceptional Learning (Ph.D.)

_070527-039_AwardeePursuing Diagnosis for Children with Asperger syndrome: Parents' Perspectives

Xiuchang Ann Huang, John J. Wheeler
Faculty Research Advisor: Dr. John J. Wheeler

Late diagnosis in children with Asperger syndrome (AS) is common. The purpose of this qualitative study is to reveal the parents' experiences and perspectives of pursuing diagnosis for their children with AS in order to assist other parents’ of children with similar symptoms in pursuing diagnosis earlier and more successfully. The major research method is semi-structured interview. Parents from 8 families participated in this study. Data were coded and categorized first and then were analyzed using constant comparison method. Finally conclusion was made and recommendations were provided.

Chemical Engineering (Graduate)

_070527-043_AwardeeOrdered Nanolayers ofCeramic Nanoparticles

Prasad S. Bhosale
Faculty Research Advisor: Dr. Holly Stretz

Postsynthesis processing of nanoparticles in polymer nanocomposites to obtain meso- and bulk scale hierarchal structures remains a challenge for nanotechnology and for smart materials development. This work is to investigate a coating processes to achieve ordered arrays of anisotropic, high modulus nanoparticles ceramic nanoparticles like fumed silica and montmorillonite clay nanoparticles which contribute a combination of stiffness, wear resistance and thermal stability to the final material. While ordered arrays of nanoparticles are reported often in the literature [1-3], the results are generally for spherical gold and silver-type nanoparticles, and to our knowledge deposition of anisotropic, high modulus particles on polymer surfaces (outside of carbon nanotubes) is not well understood. In particular this study is focused on the deposition by layer by layer deposition [4], nanoparticle self assembly processes [5] and CO2 expanded liquid deposition [6].

References

  1. T P Bigioni, X M Lin, T T Nguyen, E I Corwin, T A Witten, H M Jager, Nature Materials, 3, 2006, 265-270.
  2. D Xia, D Li, Y Luo, S R J Brueck, Adv. Mater. 2006, 18, 930-933.
  3. Yi Chi, M T Bjork, J A Liddle, B Boussert, and A Alivisatos, Nano Letters 2004,Vol 4, No 6, 1093-1098.
  4. P Podsiadlo, S Paternal, J M Rouillard, Z Zhang, J Lee, J W Lee, E Gulari, N A Kotov, Langmuir 2005, 21, 11915-11921.
  5. X M Lin, H M Jaeger, C M Sorensen, K J Klabunde, J. Phys. Chem. B 2001, 105, 3353- 3357.
  6. M C McLeod, C L Kitchens, C B Roberts, Langmuir 2005, 21, 2414-2418.

Chemical Engineering (Graduate)

_070527-054_AwardeeInvestigating Nanoparticle Dispersion in a Monomer Solution

D. R. Gollamandala
Faculty Research Advisor: Dr. Ileana Carpen

Composite materials are becoming increasingly important in a number of industries, due to their various advantageous properties, a factor that has led to growing interest in the development of new compounds. The combination of nanoparticles (or nanotubes) and polymers1 is amongst the most promising of these new materials, but also introduces unique production issues. One of the most troubling of these is the issue of dispersion. Nanoparticles tend to aggregate2, and designing a well-mixed system of nanoparticles and polymers is difficult. Experimentally, the level of dispersion is difficult to determine and therefore difficult to alter, but this problem can be avoided by studying the material in silico. By using computer simulations to study systems of nanoparticles and monomers3 (or varying chain-length polymers), we are able to investigate the factors affecting the dispersion of nanoparticles in the monomer/polymer matrix.

References

1. George J. Papakonstantopoulos et al, Physical Review E 72, 031801 _2005.

2. Sinyagin. A.Y et al, J. Phys. Chem. B 2006, 110, 7500-7507.

3. Michele Vacatello, Macromolecules 2001, 34, 1946-1952.

Chemical Engineering (Graduate)

_070527-061_AwardeeElectrokinetic-Based Drug Delivery Through the Skin and Separation of Biomacromolecules

Jennifer Pascal (Pictured), Ryan O’Hara, Mario Oyanader
Faculty Research Advisor: Dr. Pedro Arce

Electrokinetic-based methods are a promising way to accomplish effective and non-invasive delivery of drugs. By using a capillary model for the skin and, applying the principles of electrostatics and hydrodynamics, velocity profiles were determined for two types of idealized capillary geometries assumed to exist in the skin, rectangular and cylindrical. Volumetric flowrates were determined for both geometries so that effect of the geometry in predictions can be assessed. Electrokinetic-based methods are also useful in Bio-Separations. It has been found that applying an electrical field orthogonally to a Poiseulle flow regime, decreases the optimal separation time [1]. Therefore, a similar analysis was performed for a Couette-electrokinetic based separator, often used to separate biomacromolecules. By utilizing the area averaging technique along with the principles of electrostatics and hydrodynamics, effective parameters were determined to predict optimal times of the separation of biomacromolecules.

References

  1. Oyanader, Mario, P. Arce. “Role of geometrical dimensions in electrophoresis applications with orthogonal fields.” Electrophoresis. (26): 2005, 2857-2866.

Chemical Engineering (Undergraduate)

_070527-080_AwardeeInvestigating Tumor Growth in the Presence of Drugs

Nemoy Rau
Faculty Research Advisor: Dr. Ileana Carpen

Cells continuously adapt to changing conditions through coordinated molecular and mechanical responses. As cells evolve for their surroundings, uncontrollable, abnormal growth patterns can occur leading to cancer. These events can be studied using different methodologies. Mathematical models can integrate the different aspects of complex tumor growth allowing for a non-experimental study of cancer.[1-3] We use the cellular automaton model to take into account multiple factors affecting tumor growth in tissue. In this in silico “experiment,” a multiscale mathematical model of tumor growth based upon molecular and life cycle features is used. This model includes life cycle parameters such as replication rate and life span and possible drug effects. This type of model can be used to test prototype drugs and compare their effectiveness on tumor growth under different conditions and location of application.

References

  1. Quaranta V, W. A., Cummings P, Anderson A (2005). "Mathematical modeling of cancer: The future prognosis and treatment." Clinica Chimica Acta 357: 173-179.
  2. Wein L, W. J., Kirn D (2003). "Validation and Analysis of a Mathematical Model of a Replication-competent Oncolytic Virus for Cancer Treatment: Implications for Virus Design and Delivery." Cancer Research 63: 1317-1324.
  3. Tzafriri A, L. E., Flashner-Barak M, Hinchcliffe M, Ratner E, Parnas H (2005). "Mathematical Modeling and Optimization of Drug Delivery from Intratumorally Injected Microspheres." Clinical Cancer Research 11: 826-834.

Chemical Engineering (Undergraduate)

_070527-081_AwardeeThe Effect of Charged Laponite Nanoparticles on Polyacrylamide Electrophoresis of Proteins

Hope E Sedrick, Jennifer R Bollig
Faculty Research Advisor: Dr. Holly Stretz, Dr. Pedro Arce

_070527-083_AwardeeCurrently, there is an interest in novel drug delivery systems and diagnostic capabilities. One possible approach is to add charged nanoparticles to the polyacrylamide gel electrophoresis system to observe the difference in protein separation efficiency. Another approach included creating templated pores by polymerizing a polyacrylamide gel with various macromolecules (including DNA, xanthan, and SDS) randomly dispersed throughout the gel and removed before performing gel electrophoresis, which improved protein separation efficiency1. Polyacrylamide gels were successfully cast and crosslinked with well dispersed, charged nanoparticles of varying diameters (Southern Clay Laponite RD and an experimental Laponite) at a concentration of approximately 1% (w/w). The nanoparticle dispersion is characterized by the visual clarity of the resultant gels and by environmental scanning electron microscopy. The charged nature of the nanoparticles is expected to improve the protein separation efficiency of the polyacrylamide gel, by comparison to the analogous system where templated pores were introduced into the gel. Future work could include modifying the current drug delivery systems to optimize the performance capabilities of pharmaceuticals.

Reference

  1. Rill RL, Locke, BR, Liu, Y, Dharia, J, Van Winkle, D, “Protein electrophoresis in polyacrylamide gels with templated pores,” Electrophoresis 17 (1996) 1304-1312

Civil and Environmental Engineering (Graduate)

_070527-090_AwardeeInternal Curing Materials to Mitigate Early Age Shrinkage in High Performance Portland Cement Mortars

Kristen Batey
Faculty Research Advisor: Dr. Benjamin Mohr

With the advent of high performance concrete containing low water-to-cement ratios, early age shrinkage cracking of concrete has occurred with greater frequency. Early age cracking (primarily due to autogenous shrinkage) significantly compromises the durability of the concrete. This research program is investigating the effect of internal curing materials such as saturated lightweight aggregates on cement pastes, mortars, and concretes. Currently, internal curing materials have been evaluated for their shrinkage reducing effectiveness in cement pastes and mortars at early and later ages. One important aspect of this research will be to investigate the movement of internal curing water in the cementitious microstructure at early ages. Analytical techniques are presently being considered to assess the distance and rate of water transport through the microstructure. The ability to determine an effective area of influence around internal curing materials would significantly improve the understanding of water movement through the evolving pore structure.

Electrical and Computer Engineering (Graduate)

_070527-108_AwardeeDetermination of Feeder Losses by an Improved Linear Model in a Radial Circuit

Ndaga Mwakabuta
Faculty Research Advisor: Dr. Arun Sekar

Feeder losses play an important role in the economics of a distribution system. In the traditional power flow analysis algorithms, the losses are determined as a follow up of the feeder voltages and currents. In this paper the line flow based analysis proposed by Yan and Sekar [1] is extended to derive an improved linear model that can directly evaluate the losses with sufficiently good accuracy. The proposed technique uses feeder section power and reactive power and the receiving end voltage as the variables to be determined. After writing line voltage equations and power and reactive power balance equations at each feeder section, the improved linear model is derived using the Taylor series expansion.

The improved model is applied to the standard IEEE 13 Node Test Feeder distribution system and shown to provide the losses quite accurately. The paper provides extensions of application of the model to solve some practical problems.

Electrical and Computer Engineering (Graduate)

_070527-111_AwardeeTime Reversal for UWB Communications

Chenming Zhou (Pictured) and Qiang Zhang
Faculty Research Advisor: Dr. Robert Qiu

This paper experimentally investigates the scheme of time reversal (TR) combined with multiple-input single-output (MISO) antennas over ultra-wideband (UWB) channels. In particular, temporal and spatial focusing as well as array gain are studied based on a 4*1 MISO scheme in an office environment.

The results confirm that the energy of UWB signals in an MISO scheme is more spatial-temporally focused than in a single-input single-output (SISO) scheme. As a result, a strong peak is observed in the equivalent channel impulse response. The magnitude of this peak grows linearly with the square root of the number of antenna elements at the transmitter. All the measurements and data processing are completed in the time domain.

Based on the experiment results, a UWB testbed with TR capability is developing in our lab. Some of the most recent results on the testbed will be shown.

Electrical and Computer Engineering (Undergraduate)

System Identification and Control of Counter Gravity Systems

Malik Davis
Faculty Research Advisor: Dr. Sally Pardue

The research performed was used to develop a controller for a counter gravity casting machine. The counter gravity casting machine was originally a SISO system that uses a transducer to turn voltage into a pressure that is used to control the position of two valves. This setup uses a PID controller to control the voltage that is being sent to the transducer and thus controls the pressure in the system.

While this setup has the advantage of being very simple, it tends to respond poorly within certain pressure ranges. This poor response is attributed to the pressure in the plenum that dramatically decreases during periods of high flow rate through the valves. After this period of high flow rate the system struggles to reach pressures any higher than its current state. The research done describes different methods and controllers that avoid the problem with high flow rate.

Industrial and Systems Engineering (Graduate)

_070527-114_AwardeeParameter Utilization in the Cross Dock Problem

Chad Bournes, Jennifer Cloud, Vanessa Kasten, Jake Mitchell, Chris Potts (Not Pictured), Tarrah Wilkerson
Faculty Research Advisor: Dr. David Elizandro

_070527-117_AwardeeIn the cross dock environment arriving freight, measured in handling units, are moved from a trailer to a stripping door to a destination trailer at a loading door (Elizandro). The goal in the cross dock problem was to find the most efficient layout of shipping and receiving doors, subject to material and distance _070527-118_Awardeeconstraints. This representation of the cross dock problem is an application of the quadratic assignment problem (Taha). A genetic algorithm was created to search for the five best configurations. The algorithm incorporates set parameters, e.g., number of chromosomes, mutations, and gene splices, that affect the performance of the search (Cheng). This research study will identify which algorithm parameters have the greatest affect on finding the best solutions in the least amount of time.

_070527-121_AwardeeReferences

  1. Taha, Hamdy A., Operations Research: An Introduction. New Jersey: Prentice Hall, 2007.
  2. Cheng, Runwei and Mitsuo Gen., Genetic Algorithms and Engineering Design. New York: John Wiley and Sons, Inc., 1997.
  3. _070527-122_AwardeeElizandro, David. Discrete Event Simulation in an Excel/VBA Environment, Draft Manuscript, 2005

Manufacturing & Industrial Technology (Undergraduate)

_070527-125_AwardeeAnalysis of Lost Foam Casting Grain Refinement in Magneium AM60B

James Droke, Dr. Kenneth Currie
Qingyou Han (Oak Ridge National Laboratory)

The addition of hexachloroethane aides as a degas agent and a means of grain refinement when added to cast metals. By using a vacuum chamber and a 1% solution of hexachloroethane dissolved in ethanol, the foam was impregnated with a small amount of the degas agent. Thirty six samples were analyzed with the use of a microscope and austenite reticle after a two hour heat treatment followed by mounting, grinding, polishing and etching all samples. Through a series of experiments including different types of foam, the addition of hexachloroethane through impregnation, addition of degas agent in molten metal and without degas agent was tested and analyzed. The results show that the addition of hexachloroethane inside the pattern before casting is better in reducing grain size than no degas agent. Using the degas agent in the molten metal with a low fusion level foam resulted the lowest average grain size.

Mechanical Engineering (Graduate)

_070527-128_AwardeeModeling Friction Stir Welding Heat Transfer

Satish Perivilli
Faculty Research Advisor: Dr. John Peddieson, Dr. Jie Cui

Friction Stir Welding (FSW) heat transfer has been an area of concentrated research over the past few years [1-5]. The amount of heat generated during the process defines the quality of weld, its mechanical properties and workpiece and tool distortion. For this study, a quasi-steady numerical model pertinent to a typical partial penetration configuration is developed using FLUENT and validated with its literature source. Subsequently, this formulation is extended to full penetration and self-reacting FSW configurations. Mechanical dissipation heating, responsible for the welding is modeled by means of a thermal boundary condition at the tool surfaces. The resulting temperature distributions are analyzed at various planes and lines for the three configurations studied. It is shown that the partial and full penetration models predict the same peak temperature whereas the self-reacting configuration predicts a higher temperature owing to the additional bottom shoulder.

References

  1. McClure, J. C., Feng, Z., Tang, T., Gould, J. E., Murr, L. E., Guo, X., “A Thermal Model of Friction Stir Welding,” 5th International Conference on Trends in Welding Research, 1998, p 590-595
  2. Chao, Y. J., Qi, X., “Thermal and Thermo-Mechanical Modeling of Friction Stir Welding of Aluminum Alloy 6061-T6,” Journal of Materials Processing and Manufacturing Science, v 7, 1998, pp 215-233.
  3. Song, M., Kovacevic, R., “Thermal Modeling of Friction Stir Welding in a Moving Coordinate System and its Validation,” International Journal of Machine Tools and Manufacture, v 43, n 6, 2003, pp 605-615.
  4. Chen, C. M., Kovacevic, R., “Thermomechanical modelling and force analysis of friction stir welding by the finite element method,” Proc. Instn. Mech. Engrs. Part C: Journal of Mechanical Engineering Science, v 218, 2004, pp 509-519
  5. Ulysse, P., “Three-dimensional modeling of the friction stir-welding process,” International Journal of Machine Tools & Manufacture, v 42, 2002, p 1549-1557

Mechanical Engineering (Undergraduate)

Nondestructive Infrared Themography for Characterization of EPS Foam Fusion

Viktor L. Orekhov
Faculty Research Advisor: Dr. Sally Pardue

The degree of fusion in foam patterns has been shown to have a significant effect on defects in the lost foam casting process. As a result, an increasing amount of interest has developed to find a method capable of measuring fusion nondestructively. In the present research, several infrared techniques typically used in thermography have been examined in an effort to develop a method of characterizing bead fusion. The results indicate that one-sided techniques will be challenging to implement due to the foam properties in the infrared spectrum. Nevertheless, a two-sided technique has been developed which exploits infrared radiation to reveal fusion variations within a pattern. The technique has been effectively used in both qualitative and quantitative measurements on simple patterns.

 

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