Student Abstracts: ANL

A Cell-Free Membrane Protein Factory Fueled by Rhodobacter Extracts. MICHAEL BELLISARIO (University of Illinois at Urbana-Champaign, Champaign, IL, 61820) PHIL LAIBLE (Argonne National Laboratory, Argonne, IL, 60439)

A New Build System for The Common Component Architecture. DANIEL TAYLOR (Edinboro University of Pennsylvania, Edinboro, PA, 16444) BOYANA NORRIS (Argonne National Laboratory, Argonne, IL, 60439)

The Common Component Architecture (CCA) is a set of tools to allow researchers to easily link together multiple scientific software components, to create custom application to run on large compute clusters. Specifically, the components allow code written in C/C+, Java, Python, and Fortran to be linked using a standard scientific definition language. Contractor is an installation system written in Python that allows developers to write complex build and package configuration swith dependencies and options. The CCA tools are complex and require many dependencies to build properly. A new build system based on Contractor, but with many improvements, was created to simplify the process of getting and using the CCA tools. It replaces the old build scripts with a robust, easy-to-use, automated configuration and installation, including a graphical client to configure the build. A a result, releases can be built with few changes to the build system, the build system can manage complex configurations eliminating manual configuration, and it can report errors back to the CCA team to facilitate fixing bugs. Most importantly, the new build system lets developers work with the CCA tools quickly and easily without focusing on mundane computer science details.

A physical description of fission product behavior in fuels for advanced power reactors. GARY KAGANAS (Florida International University, Miami, FL, 33199) JEFF REST (Argonne National Laboratory, Argonne, IL, 60439)

The Global Nuclear Energy Partnership (GNEP) is considering a list of reactors and nuclear fuels as part of its chartered initiative. Because many of the candidate materials have not been explored experimentally under the conditions of interest, and in order to economize on program costs, analytical support in the form of combined first principle and mechanistic modeling is highly desirable. The present work is a compilation of mechanistic models developed in order to describe the fission product behavior of irradiated nuclear fuel. The mechanistic nature of the model development allows for the possibility of describing a range of nuclear fuels under varying operating conditions. Key sources include the mechanistic FASTGRASS code and the Dispersion Analysis Research Tool (DART). Described behavior mechanisms are divided into subdivisions treating fundamental materials processes under normal operation as well as the effect of transient heating conditions on these processes. Model topics discussed include intra- and intergranular gas-atom and bubble diffusion, bubble nucleation and growth, gas-atom re-solution, fuel swelling and fission gas release. In addition, the effect of an evolving microstructure on these processes (e.g., irradiation-induced recrystallization) is considered. The uranium-alloy fuel, U-xPu-Zr, is investigated and behavior mechanisms are proposed for swelling in the α-, intermediate- and γ-uranium zones of this fuel. The work reviews the FASTGRASS kinetic/mechanistic description of volatile fission products and, separately, the basis for the DART calculation of bubble behavior in amorphous fuels. Development areas and applications for physical nuclear fuel models are identified.

A Piping Flow Diagram: Verifying the Nitrogen Supply System for Argonne National Laboratory Building 212. SOPHIA PAN (Swarthmore College, Swarthmore, PA, 19081) ELIZABETH GROM (Argonne National Laboratory, Argonne, IL, 60439)

There is a significant need to maintain accurate records for configuration management of nuclear facilities at Argonne National Laboratory. Building 212 at Argonne National Laboratory contains the Alpha-Gamma Hot Cell Facility that is presently used to handle and process radioactive material. An important aspect of creating safe working conditions is the maintenance of an inert atmosphere within the hot cell, due to the storage of pyrophoric material. This project involves the verification and updating of the system schematic for the existing safety-significant nitrogen supply system piping and valves showing the flow of nitrogen into Building 212 as well as for an H-wing as-built document of the nitrogen storage tanks and vaporizers. The updated nitrogen flow schematic includes drawings of pipe lines, the numbered valve system, which controls the flow of nitrogen gas into the building, and two nitrogen tanks—a main and auxiliary tank—that hold the nitrogen supply. The H-wing as-built includes the two nitrogen tank plan views as well as two detailed elevated views. When the updated schematic and H-wing as-built are approved, they will be added to the Document Control Center archives in Building 214. It is important to keep careful records of system as-built diagrams for routine maintenance, system updates, or in the event of an emergency at the laboratory.

Accelerated Wear Testing of Ultrananocrystalline Diamond-Coated Pump Seals. LINDSEY GOODMAN (Binghamton University, Binghamton, NY, 10025) GREG KRUMDICK (Argonne National Laboratory, Argonne, IL, 60439)

The performance of industrial chemical pumps can depend directly on the performance of the seals installed within the pumps. Using a chemical vapor deposition process developed at Argonne National Laboratory, scientists can coat standard pump seals with a thin layer of Ultrananocrystalline Diamond (UNCD™). Prior laboratory tests conducted at Argonne found that when subjected to identical conditions as uncoated seals, UNCD™-coated seals show increased energy efficiency and dramatically increased seal life expectancy. The objective of the experiment described in this paper was to design a system that can be used to verify these findings by subjecting UNCD™ coated and uncoated seals to accelerated wear conditions. The experimental protocol requires the pumping of an abrasive slurry of diatomaceous earth for 100 consecutive hours. Prior to their installation into the abrasive pump testing system, Raman spectroscopy and surface profilometry was used to analyze and characterize the surfaces of uncoated and UNCD™ coated seals. Before performing a complete 100 hour test with both identical pumps, the system was evaluated for robustness and durability using only the pump containing the uncoated seal. Critical temperatures, pressures, and flows were continuously recorded while abrasives were pumped for 100 hours. Upon completion of the test, components of the test system were inspected for damage due to the abrasives. Accelerated wear was found on system parts, requiring design modifications to the experimental system. Analysis was performed on the uncoated seal. Wear on this seal was evaluated by comparison between pre and post-experimental surface profile analyses. When system modifications are complete, both UNCD-coated and uncoated seals will be subjected to identical accelerated wear conditions. Wear on the seals will be compared using surface profilometry and Raman spectroscopy.

AirMagnet System Installation: Securing and Assuring the Advanced Photon Source Wireless Network. MARYA PEARSON (Norfolk State University, Norfolk, VA, 23504) KEN SIDOROWICZ (Argonne National Laboratory, Argonne, IL, 60439)

Using a wireless network in a government research enterprise raises concerns of security breaches, signal interference, and internet connectivity. Initially, the wireless network at the Advanced Photon Source was vulnerable because efficient managing tools were not available. The AirMagnet system, manufactured by AirMagnet Incorporated, is a security software utility which provides a secure overview of the wireless network. New AirMagnet technology detects and reduces wireless vulnerabilities at the APS through a system of monitoring software and spectrum sensors. Following the system’s installation on the APS site, spectrum evaluations were conducted to gather information on the network’s performance. AirMagnet’s survey-planner feature was used to scan the ring and each floor of APS for radio frequency signal data. In response to user complaints of poor internet connection, spectrum analyzer and laptop analyzer were enabled to identify devices that were affecting the wireless signal. The survey-planner’s RF signal distribution prompted adjustments to the signal strength and the access point channel allocations. Information gathered using spectrum analyzer and laptop analyzer implicated unknown rogues and channel interference affecting the network. In addition, the programs offered troubleshooting solutions for each alarm. Subsequently, the spectrum evaluations improved the wireless network environment. Using the AirMagnet system as an administrative tool minimized speculation and time-consuming tasks related to network problem-solving.

Alvina Elston abstract. ALVINA ELSTON (Governors State University, University Park, IL, 60466) DR. ANDRZEJ JOACHIMIAK (Argonne National Laboratory, Argonne, IL, 60439)

The Midwest Center for Structural Genomics (MCSG) at Argonne National Laboratory develops and optimizes integrated methods for determination of protein structures through x-ray crystallography. The MCSG program requires entering data and procedures to common database using LIM system. The goal of the project is to design and develop a Personal Digital Assistant (PDA) application with MCSG cloning and purification databases. The PDA will exhibit the same functionality as the web page but will provide much greater convenience and accuracy on a secure network. The initial PDA application was developed by using Microsoft .NET 2003. However, the new system will be re-developed using Microsoft .NET 2005 technology. User interfaces are developed with ASP.NET Mobile forms, HTML, WML and JavaScript. Scientific logics are implemented with C++/C# programming languages and Oracle PL/SQL. Like the Web page, the PDA application uses Oracle 9i/10g databases for data storage. Current web applications are designed, implemented and upgraded for common web task and data storage in order to fit into the scale of a PDA window using most up-to-date technologies. Users can scan the data using a PDA scanner and save the data directly into the database. The major areas of work during this project are to design and implement rich mobile web content and applications across a variety of hardware platforms and hand held devices. Using the PDA interface scientists can scan the data using a PDA scanner and save the data directly into the database. When scientists enter data it prevents scientist from entering invalid and out of range data. The PDA mobile applications are able to deliver access to anyone authorized at anytime, anyplace on any hand-held device.

An Internet-Enabled Computer Simulation for Cleaning Up Contaminants In Groundwater and Soil. RAUL ORTIZ and TODD SALLIS (Governor State Univeristy, Univerosity Park, IL, 60466) EUGENE YAN (Argonne National Laboratory, Argonne, IL, 60439)

Due to the many sources that could potentially contaminate Groundwater, remedial strategies for cleaning groundwater have become increasingly important. Soil Vapor Extraction is currently the most widely used method for removing contaminants from the groundwater. Tough2 is a complex numerical simulator developed by the Lawrence Berkeley National Laboratory in 1999 and used to simulate different characteristics as they dynamically change in the groundwater. To simplify the process of using the Tough2 simulator, the integrated development environment (IDE) Visual Studio.NET was used to generate a more user friendly system. The IDE provides tools enabling convenient input pages to be created and tools to design a database with multiple tables to store and secure input data. When different scenarios are recreated using selected data, the system will determine calculations and ultimately help improve current methods of cleaning groundwater and removing volatile organic compounds. The main objective is to add pre-processing and post-processing features to the TOUGH2 design. The new application provides an efficient way for entering data that represents both the thermodynamic and thermo-physical properties of the mass components. Also, the application will display visualized results using the TecPlot360 plotting software.

Analysis of Beta-Decay of 51,52K. EMILY JACKSON (Knox College, Galesburg, IL, 61401) MICHAEL CARPENTER (Argonne National Laboratory, Argonne, IL, 60439)

The beta decay of ^51,52K has been analyzed from data taken at TRIUMF (TRI-University Meson Facility) in Vancouver, Canada. The high purity Ge detectors were calibrated with respect to energy and efficiency using standard calibration sources (¹⁵²Eu, ¹³³Ba, and ⁵⁷Co). The peaks in the beta decay spectra from the two K isotopes were identified and the energy and intensity were fitted. These results were compared to a table of energy and intensity published in a paper by F. Perrot et al. to check for consistency: they were found to agree with the published results. From another data set obtained at the ATLAS accelerator at Argonne with the Gammasphere array, the level scheme for ⁵²Ti was established and expanded a great deal in comparison to the known level scheme. Any further research into the neutron-rich nuclei will require a more powerful accelerator than the accelerator used in this experiment in addition to a radioactive beam.

Analysis of Consistency in Channel Pedestal Readings for the Track Imaging Cerenkov Experiment (TrICE) Camera as a Function of Temperature and Time. ANA CHACHIAN (Florida International University, Miami, FL, 33199) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

Track Imaging Cerenkov Experiment (TrICE) is a telescope prototype on site at Argonne National Laboratory. Its camera is composed of an array of 16 high definition multi-anode photomultiplier tubes (MAPMTs) that give an angular pixel spacing (0.08deg) better than most existing Cerenkov shower detecting telescopes (~0.15deg). The TrICE telescope is a testbed for the development of a next-generation gamma-ray telescope. TrICE has been observing cosmic rays since earlier this year. The stability of the TrICE camera performance was analyzed through the study of background noise pedestals recorded by its channels to determine if these are constant under the background sky. The method involved generating histograms that compared the pedestal signals for each channel over different days, times, and temperatures, using a C++ interfaced with Root macro. The results of this analysis concluded that the pedestal means were constant over a variety of conditions and are therefore reliable to reproduce accurate Cerenkov signals. The result of this analysis is the first step in understanding the data taken by the camera. Further steps to this end include research of each channel’s gain as a function of these pedestal fluctuations.

Analysis of Nuclear Semi-Inclusive Deep Inelastic Scattering Events for Charged Pions Using FORTRAN. BRYAN RAMSON (Howard University, Washington, DC, 20059) KAWTAR HAFIDI (Argonne National Laboratory, Argonne, IL, 60439)

Because of the nature of the strong interaction, it is impossible to directly observe free quarks. Therefore their fundamental properties must be studied through the results of deep-inelastic scattering of electrons off stationary nuclei. The Continuous Electron Beam Accelerator (CEBA) at the Thomas Jefferson National Accelerator Facility (JLab) provides an electron beam of sufficient energy (5.014 GeV) to study such reactions. The electron beam was used on targets of deuterium, carbon, iron, and lead. Particles produced in the reactions were detected by the CEBA Large Acceptance Spectrometer (CLAS) and analysis of the data is being conducted through collaboration of teams from JLab and Argonne National Laboratory. One area of analysis is the production of pions in the nuclear medium and the relationship that their production have with the properties of quark propagation in the nuclear medium. The analysis was not completed.

Analysis of the Particle Identification Capabilities of the Proposed Helical Orbit Spectrometer (HELIOS). ZACHARY GRELEWICZ (University of Chicago, Chicago, IL, 60637) DR. BIRGER BACK (Argonne National Laboratory, Argonne, IL, 60439)

In order to study nuclear reactions involving short lived nuclei, inverse kinematic reactions must be used. Therefore, a novel spectrometer, HELIOS, has been designed to optimize the detection of particles in inverse kinematic reactions. In principle, the cyclotron period of an ejectile traveling along a helical orbit in a uniform magnetic field corresponds to a unique charge-to-mass ratio. However, if the ejectile is intercepted before completing a full period, the extended geometry of the detector may be used to determine not only a charge-to-mass ratio, but a unique mass. Using the Geant4 toolkit provided by the European Organization for Nuclear Research (CERN), as well as analytical techniques, the data collected by the detector from proton, deuteron, triton, helium-3, and alpha particle ejectiles were simulated. Then a program for identifying particles based on time-of-flight, energy of impact, and distance traveled along the axis of the detector, as well as an analysis of the characteristics of unidentifiable particles, was developed using the C++ programming language, with visualizations provided by CERN's ROOT system. It was found that successful particle identification depends most strongly on the lab angle of the ejected particles, with different lab angle ranges and acceptances for the five particles. Most particles may be identified by their location in the phase space, with few areas of phase space containing overlapping particles.

Applicability of Steady RANS Turbulence Models for Simulation of 7-Pin Wire Wrapped Fuel Pins. JEFFREY SMITH (Kansas State University, Manhattan, KS, 66502) DR. DAVID POINTER (Argonne National Laboratory, Argonne, IL, 60439)

In response to the goals outlined by the U.S. Department of Energy’s Global Nuclear Energy Partnership program, Argonne National Laboratory has initiated an effort to create an integrated multi-physics multi-resolution thermal hydraulic simulation tool package for the evaluation of nuclear power plant design and safety. As part of this effort, the applicability of a variety of thermal hydraulic analysis methods for the prediction of heat transfer and fluid dynamics in the wire-wrapped fuel-rod bundles found in a fast reactor core is composed is being assessed. The work described herein provides an initial assessment of the predictive capabilities of steady RANS turbulence models for this application using the general purpose commercial computational fluid dynamics code Star-CD. A 7-pin wire wrapped fuel rod bundle based on the dimensions of fuel elements in the concept Advanced Burner Test Reactor was simulated using the standard high Reynolds number k-e model, standard high Reynolds number k-ε model with a Norris & Reynolds two layer wall treatment, the RNG formulation of the high Reynolds number k-ε model, and a six equation algebraic Reynolds Stress Model. The turbulent kinetic energy and velocity magnitude predictions were compared for each case. Among the k-ε formulations, the RNG formulation of the high Reynolds number k-ε model results in the most distinctive change in predicted flow features in comparison to the baseline high Reynolds number k-ε model.

Application of Modern X-ray Techniques to Common Industrial Materials: Measuring the Local Density of Compressed Cellulose Fibers by Ultra Small Angle X-Ray Scattering. JOSHUA HAMMONS (Texas Tech University, Lubbock, TX, 79414) JAN ILAVSKY (Argonne National Laboratory, Argonne, IL, 60439)

Cellulose Fibers have a wide range of applications from simple typing paper to cleaning and personal hygiene products. In many applications the density of the cellulose fibers is very important to ensure the quality of the product. The dimensions of the lamellae fibers are on the order of 1 micron in thickness and several millimeters long. Several other techniques can be employed such as BET analysis and SEM imaging; however, these techniques are very time consuming for large samples and may require cutting of the sample so that individual sections can be evaluated separately. Ultra small angle scattering (USAXS) allows small angle scattering (SAS) data to be obtained from large volumes of samples up to a few cubic mm. A complete 3-dimensional statistical representation of relatively large volumes of samples can be obtained in approximately 20 to 30 minutes for each sample point. Additionally, as many as 100 different USAXS scans can be performed with little to no interaction required by the experimenter at the Advanced Photon Source Beamline 32-ID. The motivation of this research is to evaluate the ability of USAXS to differentiate between varying levels of cellulose density. SAS data obtained from USAXS experiments span up to 4 decades, in Q, of useful data. Therefore, fiber and void sizes, ranging from 1 nm to just over 1 µm can be evaluated. The correlation between the SAS data and density is due to additional hydrogen bonding between fibers, induced by compression, which result in the reduced shared surface area between the cellulose fibers and voids. The reduced surface area is extracted by the Porod constant, obtained from SAS data. All of the data obtained from 52 USAXS experiments indicate that variation in the SAS data can be directly correlated to the density of the cellulose fibers. Some recommendations for future USAXS experiments were also developed. Small angle scattering data obtained from the sample sheets indicated some multiple scattering affects at low Q. For this reason, future USAXS experiments, on similar samples, should be performed at either energies greater than 18 keV or samples thinner than 2 mm. Additionally, the SAS data can be evaluated at much smaller intervals by decreasing the x-ray beam size. In this manner, a complete map of the fluctuation in density can be made for very large industrial samples, comprised of compressed cellulose fibers.

Aquatic Macroinvertebrates of Wetland R at Argonne National Laboratory, Illinois: A Comparative Study of Pond Populations and Water Health. LEAH JOHNSTON (University of Illinois at Urbana-Champaign, Champaign, IL, 61820) KIRK LAGORY (Argonne National Laboratory, Argonne, IL, 60439)

Wetlands are essential for sustaining dynamic and healthy environments. The presence of wetlands has decreased during the past one hundred years due to human-caused disturbances. In order to comply with wetland protection laws, Wetland R was created to replace the 1.8 acres of natural wetlands that were destroyed during the construction of the Advanced Photon Source at Argonne National Laboratory in DuPage County, IL. Construction of Wetland R began in August 1990. The purpose of this study was to survey and compare the aquatic macroinvertebrate populations in Wetland R to those in upper Freund Pond. Upper Freund Pond is located northwest of building 617 at Argonne National Laboratory. Aquatic macroinvertebrates are used as bioindicators of water quality. Based on the populations found in both locations, the qualitative health of each was determined and compared. Samples were taken from each site using a dipnet and were sorted with a series of sieves to find specimens. Once collected, specimens were examined and identified to the genus level. The known sensitivity towards pollution levels of each genus was determined from the literature to determine the water health of each area. The water surface area was measured weekly at Wetland R. A total of 15 genera were discovered. There was a higher genus diversity present in Wetland R (10 genera) than in Freund Pond (seven genera). Of the genera discovered at each site, eight of the 10 (80%) in Wetland R and three of the seven (43%) at Freund pond were sensitive or moderately sensitive towards water pollution. Biomonitoring (the utilization of biological responses to assess environmental changes) using the sensitivity levels of the collected genera from each location indicated that the water quality at Wetland R exceeded that of Freund Pond. It is recommended that annual monitoring of aquatic macroinvertebrates in Wetland R continue. The utilization of laboratory-based chemical analysis on the water of Wetland R is recommended to provide additional information on water quality. Maintaining good water quality in Wetland R will promote high species diversity.

Atomic Layer Deposition of Alumina on High Surface Area Silica Powders. TRANG HUYNH (DePaul University, Chicago, IL, 60647) JEFF ELAM (Argonne National Laboratory, Argonne, IL, 60439)

Alumina is a transparent insulating oxide which is widely used as a catalyst support layer. Thin films of alumina can be grown by atomic layer deposition (ALD) down to the nanoscale of one monolayer per reaction cycle by using trimethylaluminum and water. The purpose of this project was to determine whether nanoporous silica powders with high surface areas could be uniformly coated with alumina by the ALD method such that full saturation could occur. X-ray fluorescence and direct weight measurements were used to determine the growth rate of alumina with respect to the number of reaction cycles during growth. In order to better understand the surface chemistry of these powders, the properties of the alumina coated powders were analyzed using scanning electron microscopy and energy dispersive analysis of X-rays (EDAX) measurements. These measurements revealed uniform infiltration of the high surface area powder by the ALD alumina coating. There is future interest in growing cobalt oxide on silica powders by ALD for its potential use as a catalyst in nanoporous membranes using alumina as a support.

Automatic Differentiation Optimization on Vector Arithmetic implementation on the Cell Broadband Engine Processor. ELISEO RAMON (La Sierra University, Riverside, CA, 92515) PAUL HOVLAND (Argonne National Laboratory, Argonne, IL, 60439)

The Cell Broadband Engine processor is currently the latest multi-core processor with distinctive parallel processing elements offering optimization in automatic differentiation (AD). By developing a general Scalar Vector Plus Vector library (AXPY), the Synergistic Processing Elements (SPE) can be exploited to improve runtime performance. Using single precision arithmetic on available SPE, the Cell processor can provide high runtime reductions by means of vectorization and the use of the Simple Instruction Multiple Data (SIMD) method. Furthermore, individual AXPY computations are executed in parallel which provide an independent runtime decrement. When comparing runtime estimates of single core implementation vs multiple core implementation, runtime gain occurred when data was elongated or when more stress was put on individual SPE. Although the actual computation produces reduced runtime results, the initial cost of activating the SPE requires multiple uses of the AXPY library before it results in an overall runtime gain. The most optimal result produced is an seven time speed increment. Currently this performance indicates that the Cell processor offers advantages to AD. Development of this library also indicates that other libraries can be ported to the Cell processor from a x86 structure.

Automatically Generated Unit Testing for Large FORTRAN Models. NICK EDDS (University of Chicago, Chicago, IL, 60639) ROB JACOB (Argonne National Laboratory, Argonne, IL, 60439)

Many modern climate models, such as the Community Atmosphere Model and the Weather Researching and Forecasting Model, are large models written in FORTRAN 90. There are a number of such large FORTRAN climate models, but they do not collectively adhere to any general standards. There are accepted standards of validity for much of the data they generate, but there is currently no system in place to test them against these standards. A program has been developed as part of this project that enables unit testing of these large FORTRAN climate models against the industry standards. This program parses the source files of climate models, extracts any pertinent information from each subroutine, and generates a series of testing subroutines to verify the validity of the original subroutine. The program utilizes netCDF for input and output because of its portability. Its development in ruby reflects an emphasis on ease of development rather than a need for greater efficiency. Automatic unit test generation has gained industry recognition for its usefulness, but it has not been previously applied to FORTRAN climate models, which makes this project unique. This program will allow for easier extension and improvement of the existing FORTRAN climate models

CCA Linear Solver Components Using SciPy. ANDREA BERGER (Clarion University, Clarion, PA, 16214) BOYANA NORRIS (Argonne National Laboratory, Argonne, IL, 60439)

The Common Component Architecture (CCA) is a standard for component design used during software development that allows components to be used effectively for high performance or scientific computing. CCA also gives scientists the ability to dynamically change components during program execution. This methodology allows programmers to interact easily with code written in other languages, and supports code re-usability. Components are accessed through high-level interfaces and are designed for the scientist's specific needs. The Towards Optimal Petascale Simulation (TOPS) Interface is one of these interfaces that is used to solve systems of linear equations. TOPS solver components provide an easy common interface to parallel libraries such as PETSc, hypre, and SuperLU; however, these libraries are usually more advanced than beginners may desire to experiment with. This project demonstrates basic usage of the TOPS solver interface via a simple component implementation built on the SciPy (Scientific Python) library, which offers the advantage of being a relatively easy starting point for beginning users. To aid in the understanding of this software, Python component examples to solve systems of linear equations using SciPy were created. They will be added, along with reference documentation, to the CCA Tutorial as an initial starting point for those wishing to use the CCA software. Scientists can then run these examples to understand how the components work together. These examples will also become part of the new test bed being developed by the Computational Quality of Service working group, which is part of the CCA Forum.

Characterization of a Burle Planacon Microchannel Plate Photomultiplier Tube for Use in Picosecond Time-of-Flight Detectors. CAMDEN ERTLEY (University of Akron, Akron, OH, 44325) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

Particle accelerators use time-of-flight (TOF) detectors to distinguish between lighter and heavier particles of the same momentum. Current TOF detectors have a timing resolution of ~100 picoseconds. A higher-precision TOF detector would allow more accurate measurement of the particles’ energy in a detector such as CDF at the Fermilab Tevatron. The purpose of this project was to characterize the gain and response uniformity of the Burle Planacon microchannel plate photomultiplier tube (MCPPMT) and to begin the development of a laser test stand. The characterization of the MCPPMT was the beginning stage in the development of a TOF detector with a 1-picosecond resolution. A dark box containing a light-emitting diode, filter wheel and reference photomultiplier tube was used to test the MCPPMT. The diode and filter wheel were used to control the amount of light used to illuminate single pixels of the MCP. The output was recorded and put into a histogramming program. The gain and number of photoelectrons were calculated from this data. The intrinsic timing resolution of the electronic components in a laser test stand has been tested. The gain mapping was not finished due to technical problems. The timing resolution of the CAMAC control module has been found to be 25ps. The next step for this research will be characterizing the timing resolution of the MCP in a laser test stand.

Characterization of a Microchannel Plate Photomultiplier Tube for Use in Picosecond Time-of-Flight Detectors. CAMDEN ERTLEY (University of Akron, Akron, OH, 44325) KAREN BYRUM (Argonne National Laboratory, Argonne, IL, 60439)

Particle accelerators use time-of-flight (TOF) detectors to distinguish between lighter and heavier particles of the same momentum. Current TOF detectors have a timing resolution of ~100 picoseconds. A higher-precision TOF detector would allow more accurate measurement of the particles’ energy in a detector such as the Collider Detector at Fermilab. The purpose of this project was to test the timing resolution of the Burle Planacon microchannel plate photomultiplier tube (MCPPMT) in a laser test stand. The laser test stand consisted of a Hamamatsu picosecond laser pulsar and lenses to focus the laser on the MCPPMT. The timing resolution of the MCPPMT was found to be 70 picoseconds when in a single-photoelectron mode and 32 picoseconds when the number of photoelectrons was high, ~150. A dark box containing a light-emitting diode, filter wheel, and reference photomultiplier tube was used to test the gain and response of the MCPPMT. The diode and filter wheel were used to control the amount of light used to illuminate single pixels of the MCP. The output was recorded and put into a histogramming program. The gain and number of photoelectrons were calculated from these data. The next step for this research is to determine the timing resolution between two MCPPMTs. The ultimate goal is to develop a TOF detector with a 1-picosecond resolution.

Characterization of Non-platinum Electrocatalysts for Polymer Electrolyte Fuel Cells. JAMES GILBERT (University of Illinois at Chicago, Chicago, IL, 60607) XIAOPING WANG (Argonne National Laboratory, Argonne, IL, 60439)

Two of the limiting factors for polymer electrolyte fuel cell (PEFC) development are the cost and supply availability of platinum, which is currently used as the electrocatalyst for both the oxygen reduction reaction (ORR) and the fuel oxidation reaction. The goal of this project is to develop ORR catalysts that do not contain platinum, are less expensive, and offer comparable ORR activity to platinum-based catalysts. In this work, a testing procedure was established to evaluate ORR activity by using commercial platinum and non-platinum electrocatalysts and using cyclic voltammetry with a rotating disk electrode setup that is used for correction for mass transport contribution. The non-platinum catalysts studied were different compositions of a palladium-based bimetallic system supported on carbon that were prepared by impregnation and post-temperature-programmed reduction. Their ORR activity per mass of metal catalyst was determined and compared to that of commercial catalysts. Results show that the alloying of the base metal to the palladium yields a greater activity. The best ORR activity was observed from the atomic ratio of palladium to the base metal of 1:1, with ratios of 9:1 and 3:1 showing improved activity than that of the palladium catalyst alone. This project is part of a larger effort to develop an effective, low-cost, platinum-free cathode catalyst for PEFC technologies. Future work will include a broader characterization of the palladium-based bimetallic catalyst for practical use in a PEFC, along with the study of other palladium-based bimetallic systems.

Characterization of the Magnetic Field of a Large-Bore Superconducting Solenoid Magnet. JACK WINKELBAUER (Western Michigan University, Kalamazoo, MI, 49009) BIRGER BACK (Argonne National Laboratory, Argonne, IL, 60439)

At Argonne National Lab a new type of spectrometer is being developed, the HELIcal Orbit Spectrometer (HELIOS). HELIOS utilizes a 90cm bore superconducting Magnetic Resonance Imaging (MRI) magnet. To ensure that the magnet will be adequate for the project, the magnetic field will be mapped. Of particular importance is the field’s homogeneity and axis of symmetry. To map the magnetic field in this cylindrical region (345 cm long, 90 cm diameter), an apparatus was designed and built to position a gaussmeter probe in precise cylindrical coordinates. In order to efficiently collect this data, a program was created using the graphical programming software, Labview. This field mapping data will eventually be applied to existing simulations to improve predictions.

Compiling and Organizing RIMS-Related Data. WALTER PETTUS (Hillsdale College, Hillsdale, MI, 49242) DR. MICHAEL R. SAVINA (Argonne National Laboratory, Argonne, IL, 60439)

Investigation of microscopic silicon carbide grains found in meteorites has revealed isotopic ratios which closely match the predicted values based on the nucleosynthesis models, but are unlike anywhere in the solar system. This has led scientists to classify the grains as presolar, having been unchanged since their creation in stars before the formation of our solar system. Using Resonant Ionization Mass Spectrometry (RIMS) at Argonne, investigations into heavier elements have been made possible. The existing data associated with this project was scattered throughout many published articles and several electronic files. In order to expedite the processes of research and analysis, it was necessary to organize all the available data into searchable databases. The first phase was to gather all the RIMS data along with corresponding standards and laser information and to sort it into a Microsoft Access database. The second phase was to organize the data collected regarding the Titanium:Sapphire laser cavity configurations so that when tuning the lasers back to the same wavelength in the future, an optic arrangement could be quickly recreated to optimize power. Finally the RIMS data was reformatted and exported so that it could be combined with the online database of all presolar grain data that Washington University in St. Louis is constructing. The databases that have been created hold the formatting so that all future data obtained can be easily entered and the databases maintained with all the available data.

Construction of a Functional Replica of the Transfer Chute in the Clean Transfer Area of the Alpha-Gamma Hot Cell Facility. ERIC BECKER (University of Illinois, Urbana-Champaign, IL, 61801) DONAL PREUSS (Argonne National Laboratory, Argonne, IL, 60439)

The Clean Transfer Area (CTA) is part of the Alpha-Gamma Hot Cell Facility (AGHCF) where 7-gallon drums containing Remote-Handled Transuranics (RH-TRU) are transferred to 30-gallon drums. The drums are lined with plastic pouches that are subsequently vacuum sealed and tightly covered for transportation off-site following the AGHCF-OPS-305 RH-TRU 30-gal Waste Drum Outloading procedure. The CTA is radioactively contaminated, however, making practicing the Waste Drum Outloading procedure in it unsafe. Workers may receive more than the allowed radiation dosage if they are in the CTA for long periods of time. The purpose of building a replica of the transfer chute in the CTA is to provide a safe environment for the radiation workers to practice the Waste Drum Outloading procedure while still using an accurate model of the structure they will be working with. The transfer chute in the CTA was measured both from the inside and outside using a sextant. The controlled area where the replica was constructed was also assessed for usable parts and existing structures. The final step in acquiring the necessary measurements was researching the parts that needed to be ordered from outside sources. The replica design was then drawn and reviewed by the Assistant Facility Manager of the AGHCF, in addition to a Cognizant Systems Engineer. The specified materials were then ordered, both from outside vendors and from the Argonne Central Shops. A procedure outlining the necessary materials, tools, and assembly steps was written to equip the persons responsible to complete the replica accurately, efficiently, and safely. Once the materials arrived, they were moved to the assembly area where the replica would be constructed. Construction proceeded as outlined in the assembly procedure, and completed on-time (July 16, 2007), allowing the radiological workers time to practice the operation before the actual outloading takes place. The execution of the assembly procedure was also documented in order for later disassembly and reassembly to take place.

Data Analysis and Social Collaboration. EUGENE SANDBERG (Mississippi State University, Starville, MS, 39762) DANE SKOW (Argonne National Laboratory, Argonne, IL, 60439)

This summer I am working on the TeraGrid project. TeraGrid is an open scientific discovery infrastructure that combines resources at nine different sites to create an integrated computational resource. There are well over a thousand users that work on and use and the TeraGrid system. More information on TeraGrid can be found on the website (http://www.teragrid.org/). I have two different tasks in the TeraGrid project. First I will be doing computational analysis on all the user data since 2004 to produce histograms of various grouping of the data. My second task is to setup a social collaboration for all of the project’s users. A social collaboration is an integration of networking tools that are specifically driven to better user connectivity.

Data Processing and Analysis for the Superconductivity Program. MICHAEL DUITSMAN (University of Evansville, Evansville, IN, 47722) VICTOR MARONI (Argonne National Laboratory, Argonne, IL, 60439)

The Superconductivity for Electric Systems Program at Argonne is performing detailed characterization studies on Y1Ba2Cu3O7 (YBCO) superconducting films deposited on long-length metal-substrate tapes. One of the important research tools used in this research is Raman micro-spectroscopy. With Raman spectroscopy it is possible to determine phase composition and texture quality of the YBCO films. A large number of Raman spectra have been collected for this program. Each spectrum has to be processed to remove background noise, so that a representative Raman spectrum extrapolated to a horizontal baseline can be obtained for further analysis. Various types of computer programs are available to carry out these tasks. In this report the use of one such series of programs, the GRAMS series, is discussed. The work is focused on processing groups of spectra obtained from YBCO tapes for which the processing time and temperature were varied from end to end. The tape was then diagonally milled in intervals throughout its length, so that the effects of baking could be observed throughout the depth of the superconducting film. The samples were analyzed by applying the software for baselining, noise smoothing, spectral subtraction, and curve-fitting of such spectra. It is clear that baking, as well as the introduction of rare earth elements, has a significant effect on the performance of superconducting films.

Database Management Systems for the Inventory of Nuclear Materials. REBECCA WARD (McDaniel College, Westminster, MD, 21157) ARTHUR A. FRIGO (Argonne National Laboratory, Argonne, IL, 60439)

Argonne National Laboratory observes stringent inventory practices with regards to nuclear materials as promulgated in the Code of Federal Regulations (10 CFR 830, 10 CFR 835). The Department of Energy also provides specific guidelines for complying with the codes and sets forth instructions for transporting, storing, and accounting for nuclear materials of security concern. The ability to ensure the implementation of these policies depends on the accuracy with which the inventory of nuclear materials is maintained. Several privately-developed databases are used to track nuclear material inventories at Argonne. The goal of this project is to provide an in-depth examination of Argonne databases as well as databases developed by other national laboratories and the private sector. This paper recommends a comprehensive nuclear materials database that meets the needs of the user, meets the appropriate information technology requirements, and reliably tracks information about nuclear materials. The following databases are considered and evaluated in detail in this paper: Argonne Chemical Engineering Division (CMT) Radionuclide Inventory Database, Local Area Nuclear Materials Accountability Software (LANMAS), Argonne Fissile Inventory Management System (FIMS), Argonne Waste Management System, and the Argonne Sealed Source Inventory Database (SSID). In addition, a comparable database from Oak Ridge National Laboratory was considered, as well as IsoStock©, a commercial software bundle produced by the Gillett Partnership; however, due to space restrictions, details about these other databases are not reported. Information about each database was gathered through dialogue with the architect and the primary users, as well as from available written documentation. The CMT Radionuclide Inventory Database was found to be the most user-friendly and comprehensive tracking system. With a few improvements, this system could be adopted to serve as the inventory database for all nuclear materials at Argonne.

Dense Ceramic Membranes for Hydrogen Production. STEPHEN MENKE (University of Illinois at Urbana-Champaign, Urbana, IL, 61801) U. BALACHANDRAN (Argonne National Laboratory, Argonne, IL, 60439)

It is known that the ceramic compound SrFeCo_0.5O_x (SFC2) can be used as an oxygen transport membrane (OTM) to produce hydrogen through water dissociation. The primary challenge for this project was the development of OTMs that transport oxygen at an industrially significant rate. Several factors affect oxygen flux through a membrane including membrane thickness, temperature, and water partial pressure (pH₂O). Previous studies with thick membranes (1.76 ~ 0.21 mm) show that oxygen flux through the membrane increases as membrane thickness decreases. To try and further increase oxygen flux, SFC2 membranes of thickness 20 ~ 30 µm were made. Porous layers made of SFC2 were added on both sides of the membrane to maximize surface reaction kinetics. Membranes were sealed in a reactor assembly to conduct pH₂O dependence measurements as well as compare thickness dependence measurements. A hydrogen production rate of 6.5 cm³/min-cm² was obtained with a thin film membrane at 900°C, 49 vol% H₂O/N₂//80% H₂/He. The hydrogen production rates obtained were similar to previous measurements conducted on a 0.21 mm disk without porous layers. SEM characterization was then performed and indicated differences in the dense layer microstructure when sintered in hydrogen vs. air. Further work should be allotted to better understanding the microstructure of SFC2 as its composition plays an important role in determining the hydrogen production rate.

Deployment Process. MAT FOLZ (Elmhurst College, Elmhurst, IL, 60126) ERIC PERSHEY (Argonne National Laboratory, Argonne, IL, 60439)

Deployment Process: Mat Folz, intern of CIS department of ANL. In the past the steps that had to be taken to get an asset (computer, printer, etc) out onto the network and delivered would take up to one or more weeks. With this time delay people would take short cuts by skipping some steps that should not be skipped. Deliver the asset and forget were that asset was put. Never get it signed out of their name so that it would say they owned that asset. We plain on solving this be making the steps necessary to get the asset out onto the network as automated as possible. We are going to break each step into four groups and have very simple forms that the person can fill out. Have the data saved so that the data builds off of its self and does not allow for any one to skip an asset from one step to the next with out the proper information field in. With the deployment process being automated the process will take less time in certain steps and also allow CIS to keep track of all their assets.

Design and Development of Palladium- Iron Bimetallic Electrocatalyst for Polymer Electrolyte Fuel Cells. RICHARD COOK and JESSICA PRICE (Berea College, Berea, KY, 40404) MARK CUNNINGHAM (Argonne National Laboratory, Argonne, IL, 60439)

The path to more efficient energy sources for modes of transportation, to replace the CO2-emitting, low efficiency internal combustion engine, has led The Department of Energy and Argonne National Laboratory to develop commercially competitive polymer electrolyte fuel cells (PEFCs). The purpose of this project is to design and develop bimetallic cathodic electrocatalysts for PEFCs with high electrochemical activity and high stability in order to replace more expensive platinum-based electrocatalysts. The bimetallic electrocatalysts reported in this study are composed of the precious metal palladium (Pd) and the base metal iron (Fe) fixed onto carbon support. The less expensive base metal, iron, is designed to comprise the core of the bimetallic alloy with a monolayer outershell consisting of palladium. The Pd-Fe electrocatalysts were synthesized by the impregnation method, utilizing Fe (NO3)3 and Pd(NO3)2 as metal precursors, producing bimetallic catalysts with a range of metal compositions. The precursor salts were reduced to the Pd-Fe bimetallic electrocatalyst in a dilute hydrogen atmosphere. Transmission electron microscopy, temperature programmed-reduction, and cyclic voltammetry, using the rotating disk electrode, were used to characterize the electrocatalysts’ composition and particle size, reduction conditions for heat treatment, and catalyst stability and performance, respectively. The bimetallic catalyst with a molar ratio of 30:70 (Pd:Fe), heat treated in regen gas at 620 oC for 10 h, showed the highest activity of 65.31 mA/mgPd at 0.85V. Further research will focus on maximizing catalyst performance by optimizing heat treatment conditions to minimize particle size with a core-shell morphology. The desired end result is a bimetallic alloyed electrocatalyst that is cost efficient, has a high rate of oxygen reduction, a small particle size, and an activity of 440 mA/mg metal at 0.9V ( 2010 DOE target).

Developing a Single Source Precursor for Next Generation Lithium Ion Batteries. TONI MCINTYRE (Fayetteville State University, Fayetteville, NC, 28314) JONATHAN BREITZER (Argonne National Laboratory, Argonne, IL, 60439)

The electrical conductivity of manganese oxides make them an ideal cathode material in lithium ion batteries. Coupled with the electrochemical stability of titanium, this combination proved to be an excellent cathode with exceptional electrochemical performance. Using a single source precursor method for combining these ions demonstrated a much better performing cathode material than by physically mixing them, due to the resulting smaller crystal size and better cation mixing. The precursor MnTiO(C2O4)2 was synthesized by first forming a stable solution of H2TiO(C2O4)2 and then adding a stoichiometric amount of Mn(II) to precipitate the final product. LiOH · H2O was added and the sample was heated to 300°C to produce the desired material, Li2Mn0.5Ti0.5O3. Li2Ni0.5Ti0.5O3 can also be synthesized using this method. The ceramic sample was formed by physically grinding MnO, TiO2, and LiOH · H2O and heating in air at 900°C. The ratio of Ti to Mn was varied by synthesizing a precursor with Ti and H2C6H12N2 (DABCO) replacing Mn as the +2 cation. Coin cells were constructed using four different materials as the cathode laminates, lithium metal as the anode, and 1.2M LiPF6 in a 3:7 % wt mixture of ethylene carbonate (EC)/diethyl carbonate (DEC) as the electrolyte. The coin cells were tested by cycling them from 4.85 V to 1.8 V with a fixed current of 0.16 mA at room temperature. The cells containing the laminates prepared using the precursor method with a 1:1 metal ratio performed better than the other batteries, with an average first cycle capacity of 350 mA·h/g. The laminates with the 2:1 (Ti to Mn) ratio had an average first cycle capacity of about 100 mA·h/g, but had a very stable cycle pattern. The physically synthesized laminate had an average first cycle capacity of about 50 mA·h/g.. The compound containing only Ti had a first cycle capacity of about 0.03 mA·h/g. The precursor method of synthesizing these cathode materials proved to be more electrochemically favorable than the ceramic method. Further studies on increasing the ratio of manganese to titanium may further optimize the electrochemical performance of cathodes.

Developing Minimally Resistive and Highly Transparent Conduction Oxides Films by Atomic Layer Deposition. VICTOR OYEYEMI (Goshen College, Goshen, IN, 60478) JEFFERY ELAM (Argonne National Laboratory, Argonne, IL, 60439)

Zinc oxide (ZnO) and indium oxide (In2O3) are important members of the group of oxides known as transparent conducting oxides (TCOs), which are used in thin film coatings for such applications as energy-conserving windows, surface electrodes for flat panel displays and solar panels, and invisible security shields in windows. The electrical and optical properties of these oxides depend on the method of preparation and can also be modified by the incorporation of dopant materials. ZnO and In2O3 films can be prepared in various ways including spray pyrolysis, sputtering, chemical vapor deposition and pulsed laser deposition. Researchers at Argonne National Laboratory are investigating a new technology known as atomic layer deposition (ALD), which uses the self-limiting surface reactions of the precursors (reactants), sequentially applied to the surface, to generate thin films one molecular layer at a time. Thus, film thickness can be controlled with precision on an Angstrom level. In particular, ALD is more advantageous to traditional methods because it produces films that are smooth and conformal. This report presents a study to develop TCO films that are both more conductive and transparent than what is currently available. There are two parts to the study. The first part involves establishing the growth rate, morphology, and crystalline structure of ZnO films produced by the ALD of diethyl zinc and ozone precursors, and how these properties are affected by the growth temperature. The effect of aluminum doping on the ZnO film resistivity was also examined. The second part of the study examined the effect of zinc doping on the resistivity, transparency, and crystalline structure of ALD grown In2O3 films, as well as how these properties depend on growth temperature. The pure zinc oxide films deposited at 150°C were shown to have a linear growth rate of ~0.46Å/cycle and a resistivity of 0.26 - 0.6 Ocm. Contrary to expectations, the aluminum-doped ZnO films deposited at 200° C were found to have a strictly increasing resistivity with respect to doping level. Investigation remains ongoing to obtain a complete picture of the properties outlined above.

Development of an Apparatus for Analysis of Monolayers by Grazing Incidence X-ray Diffraction (GIXD) and Brewster Angle Microscopy (BAM). MORGAN JACOBS (University of California, Berkeley, Berkeley, CA, 94707) JAMES VICCARO (Argonne National Laboratory, Argonne, IL, 60439)

The simultaneous use of grazing incidence x-ray diffraction (GIXD) and Brewster angle microscopy (BAM) is a powerful tool in imaging surfactant-water interfaces in Langmuir troughs. The use of both techniques allow imaging on both the angstrom and the micron scale. Previously, each technique has been used individually, however, due to the geometrical limitations of the Langmuir trough, it is difficult to use both techniques simultaneously. X-ray diffraction requires that the surfactant be in an inert atmosphere and BAM requires that a microscope be placed close to the surface being analyzed. The BAM setup previously used at Argonne National Laboratory has served as a starting point from which to make modifications. The trough is not large enough to contain the BAM microscope in its entirety, and it is therefore not possible to seal the trough. As such, an inert atmosphere is no longer practical. It may be possible to place the BAM microscope outside of the trough, using a coherent fiber optic bundle to transport the light from the inside of the trough to the microscope. However, there are a few issues that one must consider when using fiber optics. Foremost among these are collecting enough light, keeping high enough resolution, and maintaining polarization. The purpose of this project is to develop an apparatus based on an investigation of these problems. The IG-163 wound fiber optic bundle from Schott Fiber Optics seems like a promising candidate for our setup as it does seem to fit our criteria, but some testing will be required to determine whether or not it will be suitable.

Educating Communities of Industrial Contaminants and Health Effects. MARGARET MCKIE (Loyola College Maryland, Baltimore, MD, 21210) MARGARET MACDONELL (Argonne National Laboratory, Argonne, IL, 60439)

An overall project of educating communities on safe contaminant levels and health effects concerning these contaminants is being realized through two different applications. The Research Institute of Industrial Science and Technology (RIST) in South Korea has requested the occupational and health-related toxicity values and key health effects of a list of more than 50 contaminants released into the air during the steel making process, to compare with the current output of these chemicals from a local steel company. Toxicity values from governmental and other scientific agencies were compiled into tables. These tables will serve as a foundation for a database for the communities, making them easily accessible by the responsible industry managers and the community, and other agencies in the future. The toxicity values will give the company a mark to measure their own values against, to see if they are within a safe range and to prioritize their future pollution mitigation plans. Another application of this project that puts knowledge of toxicity values into use concerns mercury and other chemicals used in the gold mining process. The purpose of this project is to educate gold shop owners and local artisans of the dangers when working with mercury and cyanide when producing gold. A prototype of a website was started to get the information to local people via teachers and trainers. The goal of this program is to develop health based information and facilitate training through easy to understand lessons. Outlines of chemical fact sheets that address mercury and cyanide have been created so that employers and the community can have a quick reference for the health effects of these chemicals. Nearly 20 resources used to create the fact sheets and website were put into a matrix delineating the most prominent topic and key content, so readers can navigate through the literature more easily. A business plan was outlined in order to support the wider use of mercury retorts to reduce airborne releases throughout the world of small gold mining. Through the education of workers and employers the Environmental Protection Agency hopes to create a safer working and living environment in these regions. Both applications have similar goals which are to notify communities of the toxicity and possible health effects of contaminants in the air and water, so educated decisions concerning health and the environment can be made.

Effect of Deposition Temperature on the Crystallinity and Resistivity of ZnO Films by Atomic Layer Deposition using DEZ and H2O. VICTOR OYEYEMI (Goshen College, Goshen, in, 46526) JEFFERY ELAM (Argonne National Laboratory, Argonne, IL, 60439)

ZnO films were deposited by atomic layer deposition using diethyl zinc (DEZ) and ozone as precursors. The depositions were done at temperatures ranging from 50°C to 350°C, and the effect of the different temperatures on growth rate, film morphology, crystallinity and resistivity characterized. It was found that ZnO exhibits linear growth with respect to the number of ALD cycles, and with a rate that increases with increasing deposition temperature; the rate for the 150°C deposition being 0.6Å/cycle. Surface roughening increases with temperature. Scanning electron microscopy shows grain sizes that get bigger with temperature. Also, there is a ZnO (002) preferred crystal orientation. The film resistivity decreases with growth temperature for temperatures less than 300°C but increase sharply for higher temperatures. The minimum resistivity of 0.04O was recorded for the 250°C film. Measurement of carrier mobility of the films shows a near inverse relationship with resistivity.

Effect of Solvent Box Size on Wide-Angle X-ray Scattering Patterns. HEATHER SUTTON (Chicago State University, Chicago, IL, 60628) DAVID M. TIEDE (Argonne National Laboratory, Argonne, IL, 60439)

Wide-angle x-ray scattering (WAXS) has been presented as an alternative method to the use of x-ray diffraction and nuclear magnetic resonance (NMR) for experimental structural verification of solution-phase macromolecular assemblies. Use of WAXS to determine solution structure requires comparison of the experimental scattering patterns to scattering patterns produced by molecular models. One approach for producing these models is to use structures produced during explicit solvent molecular dynamics (MD) simulations. These simulations place the solute in a bath (a box or sphere shape is most common) of explicit solvent molecules. Prior work has focused on the solute scattering, removing all solvent molecules before the x-ray scattering pattern is computed, thus ignoring all solvent scattering. The long-term goal of this work is to extend the simulation model approach by including solvent in the scattering calculation in order to investigate the structure of solvent around porphyrin solutes. However, the finite size of the simulation solvent box results in artificial x-ray scattering. The present goal of this work is to facilitate treatment of solvent in MD simulations by determining adequate solvent box size to prevent the appearance of edge scattering peaks within our range of interest in the calculated scattering pattern. Solvate baths of various sizes and shapes were created using the solvate tool in visual molecular dynamics (VMD). After equilibration, constant energy (nve) simulations were run on these solvation boxes using the CHARMM force-field. Coordinates of these simulations were Fourier transformed to produce the calculated scattering patterns. These calculated scattering patterns have shown that the edge-scattering peaks can not be eliminated by increasing the size of the solvation box. However, spherical solvation baths have an analytic form for the edge scattering allowing the "false" scattering peaks to be subtracted off. These spherical baths will be used to study the solvent/solute interactions of porphyrin systems. Additionally, this work suggests that the TIP3 water model is accurate enough to use in further simulation work. In contrast, the charmm 22 toluene parameters will need to be adjusted before being used to model toluene/porphyrin interactions. The usage of WAXS data combined with simulation will provide, for the first time, a means to achieve this re-parameterization that is directly linked to experimental data.

Effects of Phosphate on the Bioreduction of Iron Oxyhydroxide. KATHRYN FENSKE (University of Illinois at Urbana-Champaign, Urbana, IL, 61801) EDWARD O'LOUGHLIN (Argonne National Laboratory, Argonne, IL, 60439)

Effects of the Porphyrin Oxidation State on the Conformation of C-type Cytochromes. TIM VUONG (Chicago State University, Chicago, IL, 60628) KRISTY L. MARDIS (Argonne National Laboratory, Argonne, IL, 60439)

The increase in natural gas and oil prices has sparked renewed interest in alternative fuel sources such as solar energy. C-type cytochromes, found in a variety of bacteria, plants, and animals are being studied as possible building blocks for solar energy devices. Their usage depends on electron transfer (ET). To make these proteins suitable for ET devices, their solution conformation must be determined. Experimental wide-angle x-ray scattering (WAXS) studies have found that the c-type cytochrome (Protein Data Bank entry 1os6), extracted from the Geobacter genome and expressed in Escherichia coli, has identifiably different conformations in the reduced and oxidized form. The current work seeks to determine if the Chemistry of Harvard Molecular Modeling (CHARMM) force field can reproduce the experimental scattering pattern. This protein was chosen because (1) experimental scattering data are available and (2) it has three heme sites making the effect of oxidizing or reducing the iron in the center of the site larger than for proteins with single hemes. Calculations of the scattering profile were accomplished using structures obtained from crystal structure data. These starting structures were then subjected to nanosecond scale molecular dynamics simulations in a water sphere (radius = 30 Angstroms). The scattering profiles were obtained as the Fourier transform of the atomic coordinates. The scattering profiles calculated from the ensemble of structures for both the oxidized and reduced structures were then compared to the experimental data. Preliminary results indicate that the CHARMM 22 force field does distinguish between the oxidized and reduced forms of the protein. However, longer simulations are required before the results can be directly compared to experiment. The results will indicate the ability of the CHARMM forcefield to distinguish between two proteins differing only in the charge state of the irons in the three heme groups.

Electricity Market Complex Adaptive System (EMCAS) as a tool for teaching undergraduates about power market, environmental policies and renewable energy. ANGEL REYES (University of Puerto Rico, Mayaguez, PR, 680) EDUARDO I. ORTIZ-RIVERA and LUIS RODRIGUEZ (Argonne National Laboratory, Argonne, IL, 60439)

Electricity Market Complex Adaptive Systems (EMCAS) is the next generation energy and environmental market simulation tool developed recently by Argonne National Laboratories. EMCAS simulates the behavior of restructured power market participants using an agent-based complex adaptive systems approach. EMCAS provides an agent based framework to capture and investigate the complex interactions between the physical infrastructures and the economic behavior of market participants that are a trademark of the newly emerging markets. As an introduction for the EMCAS software simple cases were studied in order to understand the capabilities of this analytical tool. The eleven node and the central European cases were hypothetical cases in which the main functions of EMCAS were studied. After that, the simple market of Puerto Rico`s grid was studied using EMCAS to analyze how the system behaves. Also, the effect of the Hurricane George and the Palo Seco’s power plant fire on the system of the Puerto Rico Electric Power Authority was analyzed. Future studies will include the analysis and the development of the system in the next couple of years, the effect of adding new transmission lines in the transmission system and the addition of renewable energy sources in the island’s power system.

Electron Cyclotron Resonance Ion Source Interlock Design. FRANCISCO RAMIREZ (Yuba Community Colllege, Marysville, CA, 95901) DR RICHARD PARDO (Argonne National Laboratory, Argonne, IL, 60439)

ATLAS (Argonne Tandem Linac Accelerator System), is a series of machines whose purpose is to accelerate ions and deliver them to several targets. ATLAS has two electron cyclotron resonance (ECR) ion sources. In the event of a failure, several of the ECR source components which includes solenoids, voltage sources, radiofrequency generators, and magnets can damage themselves as well as other machinery or workers around the source. A digital interlock is to be designed so that the source cannot damage itself or humans working around it. This interlock device is a digital circuit constructed of small electronic circuits called logic gates, which are simple electrically controlled switches. This interlock circuit will receive inputs indicating water flow, temperature among other conditions and the interlock will shut down the source or the appropriate component if any failure is detected in any of these inputs. A panic button will be provided which will shut down the source in case of an emergency. In addition, a reset button will be included in the interlock system; its purpose will be to allow the interlock system to function again after a failure has occurred or the panic button has been pressed. This interlock is to be designed in two different ways, TTL (Transistor-Transistor Logic) and Relay logic. This device’s TTL circuit is still being designed, having its frame and part of its relay logic already built.

Elevated Atmospheric Carbon Dioxide Effects on Agricultural Soil Carbon Using Free-Air Concentration Enrichment. LIZ HOFREITER (Bradley University, Peoria, IL, 61625) JULIE D. JASTROW (Argonne National Laboratory, Argonne, IL, 60439)

Increasing atmospheric carbon dioxide (CO₂) has raised concerns that global climate change will result in adverse consequences including a loss of ecosystem biodiversity. In attempts to offset rising CO₂ levels, carbon (C) sequestration potential in agricultural ecosystems is being examined to determine if agricultural soil will act as a sink for future C emissions. This study examined the effects of CO₂ enrichment on soil C storage in maize (Zea maize L.) and soybean (Glycine max L.) rotation agro-ecosystems in Champaign, Illinois over a seven year period. Free air concentration enrichment was used to elevate CO₂ in four crop rings 70m in diameter. An identical set-up was established for an additional four control rings held at normal atmospheric CO₂ levels. Core samples 25cm deep were collected from all eight rings and fractionated into particulate organic matter (POM), microaggregates >53µm, silt, and clay. Microaggregates >53µm were further fractionated, isolating intra-aggregate POM, silt, and clay. Fractions were dried and processed through the Carlo Erba to find percent C by gas chromatography. The C distribution dropped in all soil fractions in both control and elevated rings by less than 2 mg C/g soil between 2001 (when pre-experiment samples were taken) and 2007. Percent carbon also decreased in all soil rings (control and elevated) ranging from -0.0736% to -0.9905%, with the exception of ring five (elevated) which increased by 0.0339%. The nominal change of C can be attributed to slow soil organic matter accretion. Although past studies show increases in root biomass in elevated CO₂ rings, only a fraction of C in root biomass is translated to soil organic carbon, resulting in a slight accumulation of soil C, which may take more than 7-10 years to detect. A greater time period is needed before future studies are conducted to compare soil C accumulation to initial 2001 values.

Elucidating a Practical Approach to the Study of Eukaryotic Genes: Expression of Eukaryotic Zebrafish Proteins in Prokaryotic E coli Expression Vectors. ASHLEY FRANK (Elmhurst College, Elmhurst, IL, 60126) FRANK COLLART (Argonne National Laboratory, Argonne, IL, 60439)

Student Abstracts at ANL: