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Student Abstracts at PNNL:

A GIS Mapping Inventory of New York’s Lake Ontario Ordnance Works for the Benefit of Environmental Decision Making. KYLA GREGOIRE (Florida State University, Tallahassee, FL, 30206) LISA DURHAM (Pacific Northwest National Laboratory, Richland, WA, 99352)

Lake Ontario Ordinance Works (LOOW) of Niagara County, New York was, in 1942, home to a trinitrotoluene (TNT) production plant. From 1944 to the early 1950s, the Manhattan Engineering District (MED) used the site to store radioactive residue from the processing of uranium ore. Current remediation efforts, which began in 1970, focus on the implementation of risk-based environmental assessment (RBES) to determine future land use and appropriate clean-up criteria. Discontinuities in technology and the level of detail among the 50 years of LOOW documentation often make it difficult to use and combine the various historical maps, photos, and documents. Such discontinuities can impede the decision-making process for site remediation and closure. To eliminate this remediation obstacle, the ESRI Arc Geographic Information Systems (ArcGIS) program was employed to catalog historic, spatial layers relating to the site. All historic, hard-copy physical map layers such as parcel boundaries, utility lines, and structures were first cataloged in Excel spreadsheets. They were subsequently cross-referenced to the available layers of the electronic record. In this manner, the final GIS inventory will be compiled as a complete replica of the original, hard copy, historic record. Attention was paid to detail such as uniform coordinate systems and the evolution of site layers over 50 years, which ensures consistency and readability among maps. The end product will be a GIS dataset of physical, hydrologic, and ecologic maps related to the site and surrounding area. This product will aid in determining clean-up criteria for the LOOW site media, comparing remedial alternatives, and ultimately designing remediation and site closure strategies. Further, it will communicate remedial efforts and progress among all LOOW stakeholders. Similar GIS cataloging techniques could be employed for remedial decision-making and environmental communication of contaminated sites nationally and globally.

A study of Nitrogen-containing complexes of Zinc(II) as photocatalysts in the production of hydrogen peroxide. JENNIFER HAYES (University of Wyoming, Laramie, WY, 82070) ROBERT DISSELKAMP (Pacific Northwest National Laboratory, Richland, WA, 99352)

Hydrogen peroxide is a valuable chemical commodity and its use as a clean, easily stored, and high energy density fuel source may gain acceptance should there be efficient and sustainable methods of production from dioxygen and water using solar irradiation. The current method of manufacturing is not cost efficient and photocatalytic production from solar light is one approach that has not been explored in detail. The concentration of hydrogen peroxide produced in an ultraviolet (UV) irradiated environment using nitrogen-containing complexes of zinc(II) as photocatalysts was studied using isomers of imidazole, indazole, pyrazole, pyrazine, and phenylenediamine complexes. Three variables are at play in determining production efficiency including catalyst UV absorbance, photon output, and quantum yield. UV wavelengths between 280nm and 360nm were attained from a UV-B lamp. Sample catalyst complexes were immersed in water, aerated, and irradiated over time to initiate a redox reaction between dissolved oxygen and water using photoinduced ionization properties of the semiconductor system for electron transport. Concentration of at certain time intervals was determined by titration with potassium permanganate. Ultra-violet absorbance and percent transmittance of the photocatalyst solids were measured with a UV-VIS scanning spectrophotometer. Irradiation of multiple zinc complexes revealed Zn-5-amino indazole to have the greatest first day production of 62.63mM, 37% quantum yield for the first 24 hours. Para-phenylenediamine showed the greatest long-term production as concentrations increased for 70 hours before a decrease was measured. Isomeric forms of the catalyst’s organic components did have an effect on production. Irradiation of diaminopyridine isomers indicated 2,3 and 3,4 structures were the most productive, each generating 32mM hydrogen peroxide. However, the 2,5 isomer showed no production. After 90 hours, significant decrease in was noticed in all samples, suggesting a stoichiometric rather than catalytic relationship. In this study, Zn-indazole and certain isomers of Zn-diaminopyridine complexes seemed to be the most active among those tested, exhibiting greater production efficiency and producing the highest quantum yield based on UV-absorbance. Photocatalytic production of hydrogen peroxide using these compounds has a strong potential to be an energy and cost efficient prospect in a renewable energy economy.

Air Filter Pricing Analysis for a Business to Business or Indefinite Quantity Agreement (Alternative). MATTHEW HARDMAN (University of Idaho, Moscow, ID, 83843) DALE SCHIELKE (Pacific Northwest National Laboratory, Richland, WA, 99352)

As the number and breadth of the facilities under Pacific Northwest National Laboratory (PNNL) control increase, the need and importance of cost estimates for maintenance of these facilities also increases. As with any business, the cost to maintain operation of its facilities can be a daunting task. The price analysis on air filters for a 'cutting edge’ research facility such as PNNL is difficult to achieve since many non-traditional, higher rated filters are needed. In response to the growing difficulty in managing many systems, electronic databases complete with inventories, work orders, preventative maintenance, and purchasing capabilities are being built. One such program which the Facilities and Operations Directorate (F&O) at PNNL uses is MAXIMO, developed by mro software. MAXIMO contains a purchasing capability which can be set up with a business to business (B2B) agreement or indefinite quantity (IDQ) agreement. A B2B agreement is a contract between two businesses for the sale of products directly between the two entities. PNNL wants to set up a B2B or IDQ agreement for air filters as a pilot for using the full capabilities of MAXIMO purchasing capabilities in the future. Using MAXIMO report capabilities, descriptive reports were made for all air filters currently used at PNNL. Microsoft Excel files were then produced and sent out to previous vendors for pricing information. After gathering the pricing information into files, the information was then entered into MAXIMO. These files along with inventories were compared to determine which filters were eligible for excessing. Once the excessing was underway, work on a B2B began. If requirements for a B2B cannot be met, an IDQ will then be set up. This work towards a B2B or IDQ will help create a system in which filters are ordered for "just in time delivery". This kind of system will help with storage costs since not as many air filters will need to be stored on a regular basis. Overall, implementing a B2B or IDQ system will reduce cost and increase the efficiency of the maintenance work, therefore saving money, on mechanical systems here at PNNL.

Analysis of Compounds Produced by Biomass Burning using High Resolution Mass Spectrometry. JEFFREY SMITH (University of Washington, Seattle, WA, 98195) DR. JULIA LASKIN (Pacific Northwest National Laboratory, Richland, WA, 99352)

As global climate change becomes a pressing issue worldwide, it is important to identify thecomposition of particles emitted from biomass burning to understand the influence on our atmosphere from natural and anthropogenic pyrolysis. This study utilized high resolution mass spectrometry (MS) combined with electrospray ionization (ESI) for chemical characterization of smoke particles. The analyzed pyrolysis particles were collected on the six smallest particulate stages of a ten stage Micro-Orifice Uniform Deposit Impactor (MOUDI) using both Teflon and aluminum substrates. These substrates were then washed and filtered in solvents of both methanol and a 3:7 toluene:acetonitrile mixture. The samples were ionized using ESI, and analyzed in a high resolution hybrid linear ion trap Orbitrap instrument in both positive and negative ion modes. Tandem mass spectrometry (MS/MS) was performed for selected species to obtain more detailed structural information for specific compounds. Elemental composition was assigned to peaks based on their accurate mass-to-charge ratios. Comparison with literature data showed some overlap between the previously reported chemical components of smoke particles and species identified through the high resolution MS. Several known biomarkers for biomass pyrolysis, such as levoglucosan and dehyrdroabietic acid were observed in ESI-MS spectra. However, the high resolution MS identified many compounds not listed in existing literature publications; many of which contain nitrogen in their likely empirical assignments. These results indicate that the use of high resolution MS is a viable method for the analysis of compounds produced by biomass combustion, and can be used in conjunction with conventional approaches to obtain a more detailed characterization of the chemical composition of particulate matter emitted into the atmosphere during forest fires. Because this experiment only analyzed five biomass sources, substantial further research on a large variety of biomass burns will be needed to identify the majority of compounds produced through biomass combustion. Without first identifying the compounds produced by biomass combustion, it will not be known if these compounds pose risks to human health or potentially can affect the earth’s climate.

Analysis of Mixture Experiments Using Slack Variable and Mixture Approaches. SAMANTHA LANDMESSER (University of Tennessee, Knoxville, TN, 37916) GREG F. PIEPEL (Pacific Northwest National Laboratory, Richland, WA, 99352)

In a mixture experiment, the response variable depends on the proportions of the components, which must sum to one. Because of this constraint, standard polynomial models cannot be used to analyze mixture experiment data. To get around this, some researchers ignore one of the components and use standard polynomial models in the remaining components. Because the component proportions must sum to one, the ignored component (referred to as the "slack variable" (SV)) makes up the remaining proportion of the mixture. In the literature, there have been many examples of researchers using the SV approach instead of a mixture approach. We have analyzed several of these examples using both approaches. For screening examples, we fit full linear models and identified which components were important using both approaches. In six screening examples, the mixture approach revealed that the SV had a significant effect on the response. For the quadratic examples, we used stepwise regression to develop reduced quadratic models for the SV approach, and partial quadratic mixture (PQM) models for the mixture approach. In three examples, the PQM models identified the SV and/or one of its quadratic blending terms as having a significant effect on the response variable. Hence, by completely ignoring a component’s effect on the response, SV analysis carries an inherent risk of wrong conclusions. There are fewer possible reduced quadratic SV models than possible PQM models because the reduced quadratic models are a subset of the class of PQM models. As a result, the PQM models will always fit the data as well as, or better than, the best reduced quadratic SV model. Our research concludes that it is better to analyze mixture experiments using methods specifically developed for them instead of using standard methods with the SV approach.

Automation of Chromatographic Separation Procedures. NICK STUCKERT (University of Wyoming, Laramie, WY, 82609) ROSI PAYNE (Pacific Northwest National Laboratory, Richland, WA, 99352)

The purpose of this paper is to provide a detailed discussion of an attempt to automate UTEVA and TRU gravity chromatographic separation procedures. These procedures are used for the chemical separation of radioactive elements prior to analysis. The problems that were encountered will be presented along with solutions and potential solutions to the problems. The methods for leak detection and resolution are presented in addition to a suite of additional minor changes. Some specific suggestions for modifications include the use of flow meters or creating an open system that relies on gravity filtration. In both cases substantial work will be required to develop a working system.

Cadmium-doped SiO2 Nanoparticle Label for the Electrochemical Immunodetection of Protein IgG. XIAOHAI ZHANG (University of Washington, Seattle, WA, 98105) JUN WANG (Pacific Northwest National Laboratory, Richland, WA, 99352)

Semiconducting nanoparticles have garnered enormous attention in the field of biosensor development within the past decade. Due to recent advancements in the control of their growth size and shape, nanoparticles such as silica MCM-41, which have unique structural functionalities, are now an applicable material in creating novel methods of bio-detection. In this report, an amperometric biosensor using biochemically modified silica nanoparticles was developed for the detection of protein IgG via sandwich immunoassay. This novel electrochemical immunosensor is based on the encapsulation of Cadmium ions within mesoporous aluminosilicate nanoparticles (SiNPs) MCM-41. The synthesized silica NPs - antibody conjugates were then characterized with electrochemical detection as well as UV spectrum analysis. Preliminary tests have confirmed that Cadmium ions were immobilized inside the mesoporous shell of the silica NPs; they’ve also shown that the protein antibodies were successfully conjugated. In these experiments, the performance of the electrochemical immunosensor was evaluated via carbon Screen Printed Electrodes (SPE), and a detection sensitivity of 10ppm was achieved. This report has shown that SiNPs has great potential for future research and development of electrochemical bio-sensors; however, optimizations in its synthesis method are still required to increase the detection limit. Cadmium labeled silica NPs offers a viable approach for the rapid, simple, and cost-effective analysis of biological samples.

Characterization of the Sunset Semi-Continuous Carbon Aerosol Analyzer. JACE BAUER (Purdue University, West Lafayette, IN, 47907) XIAO-YING YU (Pacific Northwest National Laboratory, Richland, WA, 99352)

Atmospheric carbonaceous aerosols play a key role in climate forcing and global change. In-situ quantification of carbonaceous aerosols is therefore essential to reduce uncertainty in climate change models as well as for long-term monitoring by government agencies. The field deployable Sunset Semi-Continuous Organic Carbon/Elemental Carbon Aerosol Analyzer (Sunset OCEC) utilizes a modified National Institute for Occupational Safety and Health (NIOSH) thermal-optical method to determine total carbon (TC), organic carbon (OC), and elemental carbon (EC). It can provide in-situ semi-continuous measurements on an hourly basis; however, its performance is not yet fully characterized. Two collocated Sunset OCECs, identified as 'Unit A’ and 'Unit B,’ were used to characterize the relative standard deviation (RSD) and limit of detection (LOD) between June 23 and July 9, 2007 in Richland, WA. A high efficiency particulate air (HEPA) filter was utilized to determine the LODs of both instruments. The RSDs between the two Sunset OCECs are 9.1% for TC, 13.0% for optical OC, and 9.0% for thermal OC, indicating good precision between the instruments. In addition, the RSD for thermal EC is 29.0%, while optical EC is 48.3%. The LOD for Unit A is approximately 0.21 µgC/m3 for TC, optical OC, and thermal OC and ~0.004 µgC/m3 for optical and thermal EC. Similarly, Unit B has an LOD of ~0.29 µgC/m3 for TC, optical OC, and thermal OC, 0.018 µgC/m3 for optical EC, and 0.004 µgC/m3 for thermal EC. Several factors may have contributed to the poor RSDs of thermal and optical EC. First, the low EC mass loading at this location caused uncertainty in the measurements. Second, Unit B EC measurements were affected by a leakage in the oxygen valve. Third, the non-dispersive infrared detector in Unit B displayed excessive "noise," resulting in scattered optical EC measurements, which consequently worsened the comparison between Unit A and Unit B. Improved RSDs of all OC and EC parameters are expected after Unit B is repaired. Future work should reevaluate the precision of the Sunset OCECs and investigate the difference in various thermal-optical protocols on OCEC quantification.

Climate Change: A Systems Perspective on Research at Pacific Northwest National Laboratory. CAITLIN SHENK (Lehigh University, Bethlehem, PA, 18015) CHARLETTE A. GEFFEN (Pacific Northwest National Laboratory, Richland, WA, 99352)

Many aspects of the natural environment and human society are significantly affected by changes in climate. The impacts of climate change on both natural and social systems will be pervasive and complex, and are becoming increasingly apparent. As one of today’s most important and pressing environmental issues, climate change demands the expansion of fundamental scientific knowledge and the incorporation of this knowledge into practical mitigation and adaptation strategies. In order to examine and articulate the critical linkages between earth, energy, and social systems involved in addressing the climate change issue, an investigation and synthesis of current research efforts at Pacific Northwest National Laboratory (PNNL) in Richland, Wash. was conducted. Research initiatives and programs from divisions across the laboratory were examined, and information was synthesized to create an initial platform for the development of a comprehensive PNNL climate research policy and public image. PNNL’s research capabilities were divided into three categories of scientific and social interest based on gaps in knowledge about three major climate change questions. First is a question of climate change sensitivity: how sensitive are climate mechanisms to change? Second is a question of climate change impacts: how well can these changes, and the impacts of these changes, be predicted? Third is a question of climate change response: what, if anything, can be done to mitigate the impact on climate or adapt to the changes? By providing a useful composite of current issues and trends related to climate change, this project articulates the integral role of PNNL in climate research and provides a foundation for continued discussion of current and future scientific needs.

Combating Nuisance Alarms Caused by "Ship Effect" in 3He Based Neutron Detection Radiation Portal Monitors. JAMES BORGARDT, ELISE BUCKLEY and ANNA OLIVERI (Juniata College, Huntingdon, PA, 16652) JAMES ELY (Pacific Northwest National Laboratory, Richland, WA, 99352)

The "ship effect" occurs when high-energy neutrons produced by cosmic rays strike bulk materials and produce a burst of neutrons. These ship effect neutrons can present unique challenges in ongoing efforts to interdict illicit nuclear trafficking at border crossings. 3He neutron proportional counters, the neutron detection component in deployed radiation portal monitors (RPM), can generate false positives due to these neutron spikes, leading to cumbersome and time-consuming secondary radiation scans. This work explores methods to mitigate these nuisance alarms through a better understanding of how this effect is manifested in different materials, the role of a target materials’ neutron density, and data analysis techniques to account for its effects. We used a mobile RPM equipped with 3He tubes to detect the neutron flux from several commercial products containing naturally occurring radioactive materials (NORM), including ceramic tile, fertilizer, rock salt, cat litter, and lead. We compared the mass density and neutron density of these materials to their neutron count rates, finding a linear relationship between neutron density and neutron flux. High neutron density materials were found to be a greater source of ship effect neutrons. While neutrons from illicit nuclear sources such as plutonium are Poisson in their temporal frequency distribution, those from background are not. We found that ship effect neutrons deviated from a Poisson distribution when binned over 0.1 sec time intervals, however if the neutron flux was averaged instead over 2.0 sec time intervals the ship effect neutron spikes were washed out, recovering a Poisson distribution. These findings provide underlying knowledge regarding ship effect neutrons emanating from some common bulk materials, and suggest a data analysis algorithm to distinguish between innocent ship effect neutrons and more worrisome neutron-emitting illegal sources.

Comparison of Commercial Office Buildings Using the NC3 Database. KIMBERLY PETTY (Washington State University, Pullman, WA, 99301) EMILY RAUCH (Pacific Northwest National Laboratory, Richland, WA, 99352)

The effects of global climate change and the significant use of energy in the building sector of the United States has caused huge concern and prompted shifts to more sustainable building practices. In order to track the nations’ progress in improving building practices, analysis of current building practices must be done to create a benchmark. The National Commercial Construction Characteristics (NC3) database was formed in 2001 to provide such a benchmark by including building data from construction plans ranging from 1996-2007. Information collected includes general building information, envelope data, heating ventilation and air conditioning (HVAC) data, water heating data, and light fixture data. This information is gathered from design plans out for bid in the United States using the Dodgeview software that enables the user to perform take-offs from construction plans. With the information available in the NC3 database, an analysis comparing old and new office buildings was done to determine changes in the construction industry. Results showed that some changes have occurred within the eleven year time span. Differences were seen in the types of windows, wall and roof frames, water heating and HVAC fuel types, cooling distribution equipment, and lighting technology types. These suggest that the construction industry is starting to incorporate newer technologies and methods that will improve building function, increase energy efficiency, and help protect our natural resources.

Consolidating Three Data Sources Into a Centralized Data Repository That Can be Accessed by Multiple Systems. TASHA WHEATLEY (Clarion University, Clarion, PA, 16214) MARK BAYLESS (Pacific Northwest National Laboratory, Richland, WA, 99352)

The purpose of the system is to pull data from three different Lotus Domino application databases, Office of Science Application System (Edulink), SEE Application System (OFP), and SEE Request System (SEE), into a centralized location. The Edulink system provides and controls all online applications filed for DOE internships at any of the national laboratories while OFP merely contains applications for internal Pacific Northwest National Laboratory (PNNL) internships. In addition the SEE system allows PNNL mentors to request an intern that applied for an internship through either the Edulink or OFP systems. Before being pulled into the private Intern Tracking System database, the original system used the SEE System to pull information from the Edulink and OFP systems. Because of complexities in how data was being pulled together by the SEE system from the Edulink and OFP systems, modifications were needed to address data integrity issues. The new design provides a Domino agent that executes daily to compile the necessary data from the three databases. Once the data is compiled, a Microsoft SQL Server scheduled job runs to load the data from Domino into SQL Server tables, providing any final data scrubbing such as converting dates in varchar format to date/time format. A SQL Server view was also created so the Data Repository (Op Warehouse) can pull and store the data; thus, allowing several internal systems to access the data from a central source. This is ideal because it ensures consistent data among the systems. In the next couple of years the applications are going to be moved from Domino to a .NET application, which is another reason why these modifications needed to occur. Whenever the new applications are created, the hope is to ensure that all necessary information is available for all systems.

Developing standardized interactions between a variety of data sources and generally available map-display programs. WILLIAM KARNESKY (Columbia Basin College, Pasco, WA, 99301) DAVID MILLARD (Pacific Northwest National Laboratory, Richland, WA, 99352)

There is a wide variety of free service-based map programs aimed at the general user such as Google Earth, Google Maps, Microsoft’s Virtual Earth, and NASA’s World Wind. These map displays allow a user to add their own points of interest in a variety of ways including place-marks, polygons, and image overlays. There are many tools and applications that could benefit from the ability to connect their capabilities with a service-based map display. One example would be to dynamically link an Excel spreadsheet containing the location of a county’s traffic control points to Google Earth. Currently there are very few generic tools that provide efficient and standardized ways to dynamically link an application’s information with a service-based mapping program. This project’s purpose is to identify and develop mechanisms that make it simple to link map display capabilities to an external application. PNNL’s status board system called WebOSB which provides the dynamic status of user-defined information such as bridges, emergency shelters, traffic control points, etc. was used to develop an interoperability layer that will link data sources containing status information to a service-based map display capability. After a map-display interoperability layer is implemented in WebOSB, PNNL plans to continue to generalize that capability to allow a quick, seamless integration of data-oriented systems with a map display capability.

Development and Optimization of Growth Media for Anaeromyxobacter dehalogenans 2CP-C. ALLISON SPENCER (Whitman College, Walla Walla, WA, 99362) DAVID CULLEY (Pacific Northwest National Laboratory, Richland, WA, 99352)

Bioremediation has great potential for containing and neutralizing toxic materials present in the environment. Anaeromyxobacter dehalogenans’ ability to reduce different halogenated compounds makes it a prime candidate for environmental cleanup. Efficient growth conditions are essential for timely, cost-effective collection of the Anaeromyxobacter biomass necessary for genetic studies of this organism. The increased growth rate of Anaeromyxobacter dehalogenans 2CP-C based on spectrophotometric assay of optical density was achieved by identifying nutritional growth requirements and determining optimal concentrations in a defined media. All Anaeromyxobacter cells were grown anaerobically from freezer stock at 37C in 22mL Balsch tubes without shaking. Cultures were grown in 10mLs media with a headspace of 90:10 N2:CO2. Experimentation commenced using a defined DCB-1 media which was continually modified as results were obtained. The optical density indicating peak cell concentrations resulted from the addition of 30mM Fumarate and 0.5uM Cysteine with a 40 fold decrease in Selenium and Tungsten concentrations previously used in a defined DCB-A media. Heat labile vitamins, trace minerals, Sodium Acetate, Sodium Fumarate, Selenium and Tungsten were added after autoclaving. The optical density of cell cultures increased from a maximum value of 0.077 after 16 days under standard conditions to a final density of 0.722 with the altered nutrients under identical growing conditions. This increase in optical density is proportional to a ten fold increase in cell biomass.

Development of a Model for Electrical Distribution Utility Switching Analysis. SHAWN WALTON (Big Bend Community College, Moses Lake, WA, 98837) CLINT GERKENSMEYER (Pacific Northwest National Laboratory, Richland, WA, 99352)

The ability to assess and respond to a situation is imperative in the operation of an electric utility. Electric utility dispatchers are required to reconfigure the system on a daily basis, but may not always have the necessary instructions or data to make correct decisions. The goal of this project was to create a Model for Electrical Distribution Utility Switching Analysis (MEDUSA). The model was created using Invensys Wonderware, Practical Extraction and Report Language (PERL) scripts, and a Structured Query Language (SQL) database. PERL and SQL were used to create simulated electrical line values, including amps and volts, for two distribution lines. Using Wonderware, a graphical user interface was created to represent the distribution line system including breakers, loads, connecting lines, and switches. This interface allows the dispatcher to manipulate any combination of breakers and switches and view the resulting configuration and estimated system measurements. Once the configuration is simulated and optimized, the switches can either be operated directly from the MEDUSA dashboard or instructions can be given to a lineman to operate them manually. All possible breaker/switch configurations were tested and proved. The graphical interface was designed to be visually clutter-free and utilized color schemes native to the industry. MEDUSA demonstrates the effectiveness of providing situational awareness to distribution system dispatchers by allowing them to simulate the new switch configuration and analyze the resulting data in real time without risk to the system. Further development of this program could benefit from eliminating the current Wonderware shell and utilizing the C++ language. This would improve the ability to easily modify or add to the system. Integration of actual system measurements and the modeling of an entire distribution system would also need to be addressed for this application to be utilized by the industry.

Development of an In-Situ Data Logging System for Multiple Trace Gas Analyzers. JOHN MIODUSZEWSKI (Edinboro University of Pennsylvania, Edinboro, PA, 16444) XIAO-YING YU (Pacific Northwest National Laboratory, Richland, WA, 99352)

A field deployable in-situ data logging system was developed at Pacific Northwest National Laboratory for trace gases including carbon monoxide (CO), ozone (O3), sulfur dioxide (SO2), and nitrogen oxides including nitric oxide, nitrogen dioxide, and odd nitrogens (NO/NO2/NOx). On-line data acquisition and calibration are essential to analysis of observables and data integrity. As such, a program was written to control the communication between the data logger and each analyzer in Logger Net, a program used to communicate with the data logger. Analog outputs were collected by a CR-23X Campbell data logger between July 2, 2007 and August 7, 2007 in Richland, WA, with data being averaged every minute. A dynamic calibrator was used to calibrate the instruments using a gas standard with NIST certified concentration. The National Oceanic and Atmospheric Administration’s HYSPLIT model was used to create a backward and forward trajectory of air during an episode of peak O3 to determine pollutant sources and sinks. Data collected through the duration of the sampling period revealed several observations. Concentrations of all trace gases were low, due in part to the scarcity of pollutant sources in the region. Preliminary results indicate that the SO2 readings were considerably lower than the more common mixing ratios of 1-20 ppb in rural-suburban environments. NO, NO2, and NOx averaged 0.3, 12.2, and 12.8 ppb, respectively, while the average CO was 228.5 ppb. Typical O3 in similar environments peaks at 80-150 ppb, but the highest mixing ratio of O3 observed was less than 45 ppb. HYSPLIT offered no apparent source for additional pollutants during the high O3 episode, but increased photochemistry due to high temperatures would explain the increase in O3. The development of the data logging and display system for key trace gas species is an essential measurement capability. It will facilitate future field deployment either on the ground or aboard aircraft with minor modifications. The calibration coefficients determined in this study would provide useful references of the instrument performance characteristics. In addition, the continuous data collected could potentially be a unique data set to study atmospheric chemistry of key trace gas species in a non-urban environment.

Development of EnergyPlus Utility to Batch Simulate Building Energy Performance on a National Scale. JAYSON VALENCIA (University of Washington, Seattle, WA, 98195) JAMES DIRKS (Pacific Northwest National Laboratory, Richland, WA, 99352)

EnergyPlus is a simulation program that requires a large number of details to fully define and model a building. Hundreds or even thousands of lines in a text file are needed to run the EnergyPlus simulation depending on the size of the building. To manually create these files is a time consuming process that would not be practical when trying to create input files for thousands of buildings needed to simulate national building energy performance. To streamline the process needed to create the input files for EnergyPlus, two methods were created to work in conjunction with the National Renewable Energy Laboratory (NREL) Preprocessor; this reduced the hundreds of inputs needed to define a building in EnergyPlus to a small set of high-level parameters. The first method uses Java routines to perform all of the preprocessing on a Windows machine while the second method carries out all of the preprocessing on the Linux cluster by using an in-house built utility called Generalized Parametrics (GPARM). A comma delimited (CSV) input file is created to define the high-level parameters for any number of buildings. Each method then takes this CSV file and uses the data entered for each parameter to populate an extensible markup language (XML) file used by the NREL Preprocessor to automatically prepare EnergyPlus input data files (idf) using automatic building routines and macro templates. Using a Linux utility called “make”, the idf files can then be automatically run through the Linux cluster and the desired data from each building can be aggregated into one table to be analyzed. Creating a large number of EnergyPlus input files results in the ability to batch simulate building energy performance and scale the result to national energy consumption estimates.

Development of Production and Purification Procedures for Calbindin D9k Mutants for Solid State Nuclear Magnetic Resonance Spectroscopy. SHELLY NI (Stanford University, Stanford, CA, 94305) ROBERT HECK (Pacific Northwest National Laboratory, Richland, WA, 99352)

Development of the New AutoCAD Layering Standard. THOMAS MCMILLIN (Columbia Basin Collage, Pasco, WA, 99301) SHAUNA ANDERSON (Pacific Northwest National Laboratory, Richland, WA, 99352)

The Engineering and Design Services group of the Facilities and Operations directorate at the Pacific Northwest National Laboratory design and draft their projects on the AutoCAD program that is put out by Autodesk. The need for a standard layering system is critical to stay organized and consistent. Layers are used in AutoCAD to differentiate between types of objects. Most of the drawings that are drafted contain different disciplines in them such as, architectural and electrical. There is a National CAD Standard already developed; however there is an over-abundance of layers that fall outside the scope of what would be used. It was decided to use a modified version of the general layout of the national standard. The research team investigated all of the disciplines that are used at Pacific Northwest National Laboratory. Then layer names were developed in a matrix, using the Microsoft Excel program. After verifying the new matrix, the layer names were transferred into the AutoCAD program. Line types, line weights, and colors were added to the layers. Layers were organized by discipline and systems to be incorporated into drawings as they are needed. After the addition of 744 layers into the program, the comprehensive layering standard was unparallel to any of the standards that were in place. There will now be very little that is drawn which does not have a layer assigned to it. If there is something drawn that does not fit one of the other layer categories, a miscellaneous layer exists. As a living document, the AutoCAD layering scheme can be reviewed and revised when needed. This project not only provides a greater understanding of what goes into an official drawing, it lays a foundation for consistent drawings within the Engineering and Design Services group for many years to come.

DHS Analyist Software Implimentation. CHRISTOPHER WHITEHOUSE (Big Bend Community College, Moses Lake, WA, 98837) MARY SUE HOXIE (Pacific Northwest National Laboratory, Richland, WA, 99352)

The objective is to see how analytical programs such as Collaborative Analytical Tool (CAT), ProSPECT, IN-SPIRE, and Analyst Notebook (ANB) will help in analyzing investigative data. Before any of the tools could be used we needed to convert the data into a usable format, plain text. My lab partner, Sherwin Hunte, created a program to automate extraction of a PDF (portable document format) file into separate smaller PDF files. After converting all the documents we imported the data into the separate programs. I used CAT to index all of the files related to the data. These files included Excel, Access, Adobe Acrobat, and text documents. CAT is very useful because it can index several different file types and group them into different data sets. I also imported the data into the ANB program and created timelines for the data. This was a very useful tool except after importing the data it requires a lot of the organizing of the timeline by hand. These analytical programs simplify looking at data that is convoluted. They allow us to visually search through and cross reference the data. These programs also make it a lot easier to find specific information and reference it as needed to support or refute Hypotheses, which allows for stronger hypotheses and better understanding of the data being analyzed. Though the way the data is gathered may need revising, I do think these tools would be helpful to any analyst working with convoluted or disjoined data.

Doping of TiO2 (with C and S) for visible-light absorption. ROHIT BIYANI (Washington State University, Pullman, WA, 99163) THEVA THEVUTHASAN (Pacific Northwest National Laboratory, Richland, WA, 99352)

Hydrogen proves to be a very clean and efficient fuel source; unfortunately obtaining large quantities of it is not cheap. One of the potential methods of obtaining hydrogen involves photocatalytic splitting of water molecules with Ultraviolet light using Titanium Oxide (TiO2) as the catalyst. However, an Ultraviolet light source is expensive; a cost efficient substitute is visible light or sunlight. Band engineering of TiO2 single crystals with appropriate dopants can facilitate photocatalytic activity for visible-light absorption. Anion dopants such as Nitrogen, Carbon and Sulfur have been implanted into the TiO2 substrate, and it has been demonstrated that some of these implanted materials can absorb visible light for photochemistry. Our overall objective is to develop fundamental scientific understanding about the mechanisms associated with photochemistry in these materials. In this study, we used ion accelerator to implant C and S dopants in single crystal TiO2 (110) samples and to investigate the structural changes in the materials. The samples were implanted at various temperatures and doses, the lattice site location of the dopants were analyzed using ion beam capabilities. The implanted TiO2 substrates were characterized using Nuclear Reaction Analysis (NRA), Rutherford Backscattering Spectrometry (RBS), and Proton Induced X-ray Emission (PIXE) methods in random and channeling geometries. Although PIXE is extremely sensitive to trace elements, S quantification could not be made using PIXE due to the domination of the signal from Ti. The signal from S could not be collected without too many uncertainties. The RBS along channeling and random geometries showed that the greater the temperature of implantation, the less the damage was on the surface. Also a lower Carbon dose at a high temperature of 900° C shows some substitutional behavior of the Carbon atoms replacing possibly Oxygen in the TiO2 lattice. The samples were finally annealed at 900oC in air for several hours and as expected, the implantation damage was significantly reduced in the annealed samples. In addition, the angular yield curves show that the C atoms moved to interstitial positions during annealing. Further experiments are necessary to understand the influence of C dose on this behavior of C location in TiO2 lattice.

Dynamic Dissolution Testing of Nanoporous Niobium Phosphate. KATHERINE HARRIS (The College of William and Mary, Williamsburg, VA, 23186) DAWN WELLMAN (Pacific Northwest National Laboratory, Richland, WA, 99352)

Leaks in storage tanks holding radioactive waste on the Hanford Site and other Department of Energy (DOE) sites have led to a need for in situ soil and groundwater remediation techniques. Nanoporous transition metal phosphates have been shown to be effective in reductively sequestering radionuclides, but their stability within subsurface conditions has not been evaluated. A conservative estimate of the stability of nanoporous niobium phosphate (NP-NbPO) was quantified using single-pass flow-through (SPFT) dissolution testing under the pH range of 6-9 at 90°C. The tests were run until a steady-state rate of dissolution was reached. Inductively coupled plasma-optical emission spectroscopy (ICP-OES) analysis of effluent samples indicates that at 90°C the dissolution rate of NP-NbPO, 4.31 x 10-7 mol m-2 s-1, is independent of pH. The high, pH-independent stability of NP-NbPO suggests it may serve as a stable, highly effective radionuclide barrier within the subsurface environment. Further quantification of dissolution rates under the temperature range of 5° to 60°C and evaluation of the migration of NP-NbPO through the vadose zone is pending. However, preliminary results show that NP-NbPO is a promising candidate for in situ remediation for radionuclide-contaminated soil and groundwater.

Effects of Burrow Characteristics on Temperature in Simulated Owl Burrows. LUCY TRAN (University of California, Los Angeles, Los Angeles, CA, 90024) COREY A. DUBERSTEIN (Pacific Northwest National Laboratory, Richland, WA, 99352)

Western burrowing owls (Athene cunicularia hypugaea) are thought to be declining throughout their North American range. Reasons for their decline include the eradication of the fossorial mammals whose burrows they require and loss of habitat to urban and agricultural development. Many studies have investigated the aboveground characteristics of burrows and nest sites to determine their relationships to nest site selection, incubation, and productivity. Very little research has assessed the influence of the belowground environment on these processes. One aspect of belowground environment that may influence owls is microclimate (i.e., temperature and gas concentrations). This study examined the effects of two proximate factors that may influence owls when choosing nest sites on daily minimum and maximum temperatures within burrows: tunnel diameter and entrance aspect. Burrow temperature was recorded using DST milli™ archival temperature tags at three depths within replicate north- and south-facing simulated burrows of 7.6-, 10.2-, and 15.2-cm diameters at two sites near Richland, WA during July and August 2007. Daily minimum temperature ranged from 21.8 to 27.5ºC, while daily maximum temperature varied between 26.4 and 29.5ºC. Both daily minimum and maximum temperature differed between the two sites and was affected by tunnel diameter. Daily maximum temperature was additionally affected by aspect. The observed diel temperature regimes indicate that south-facing burrows of smaller diameter may be more physiologically and reproductively advantageous for burrowing owls than north- and south-facing burrows of other sizes. Such information could be incorporated into the design and implementation of artificial burrows that would be thermally appropriate for burrowing owls.

Effects of Radiotransmitters on Woodhouse's Toad. BROCK MILLER (Washington State University, Pullman, WA, 99164) JAMES BECKER (Pacific Northwest National Laboratory, Richland, WA, 99352)

Radio telemetry is being used to study the post-breeding dispersal and home range of woodhouse’s toad (Bufo Woodhousii) on the Hanford Reach in southeastern Washington. However, little is actually known about whether transmitters attached to anurans affect their mobility and ability to avoid predation. Most studies assume that attaching transmitters causes little to no effect on anuran behaviors. We conducted an experiment designed to determine if the attachment of radio transmitters on anurans affects their ability to successfully bury in loose soil. Experiments were conducted using Woodhouse’s toads collected at night. Timed tests were conducted of individual toads burying under controlled conditions during daylight hours of the following day. Three treatments were assigned to each toad consisting of the transmitter positioned, 1) on the posterior and 2) on the anterior side of the individual, and 3) with a control where no transmitter was attached. Results indicated that the capability of the toads to bury and the amount of time spent burying were not different with and without transmitters. In this experiment transmitters that were less than 10% of the toad’s total biomass appeared to have no negative effects on burying ability.

Elemental Analysis of a Shrub-Steppe Soil. RACHAEL KALUZNY (Western Michigan University, Kalamazoo, MI, 49071) JAMES MCKINELY (Pacific Northwest National Laboratory, Richland, WA, 99352)

Scanning electron microscopy is an important research tool used widely today in areas such as medical evaluation, forensics evidence examination, and scientific research. Electron microscopes use a beam of highly energetic electrons to examine objects on a microscopic scale. This examination can yield: topography, morphology, composition, and crystallographic structure. Advanced automation on the ASPEX Personal Scanning Electron Microscope (PSEM) 3025 was used to acquire elemental data on a shrub-steppe soil sample obtained from the Yakima Valley near Sunnyside, WA. The PSEM 3025 was designed for semi-automated imaging and analysis of inorganic specimens in the millimeter to sub-micron range. The shrub-steppe soil was analyzed at 20kV with a working distance of 18.4 mm and an emission current of 112 µA. The automated run performed energy dispersive x-ray spectroscopy (EDS) on each particle. EDS is a technique based on characteristic X-ray peaks which are generated when an electron beam interacts with the specimen. Characteristic x-rays are produced for each element present in the region being analyzed. Comparison of the intensities of x-ray peaks are then used to verify the relative abundance of each element in the analyzed region. A total of 6611 particles were analyzed on the soil sample. Rule files were developed to define membership classes based on chemical properties and elemental ratios. Particles were grouped into the defined classes as the data was being acquired. From these results it can be seen that the shrub-steppe sample consists primarily of silicates containing iron, aluminum, and calcium. This is consistent with the composition of silt loam soils in the Yakima Valley.

Establishing Atmospheric Background Ion Levels for the Stand-Off Detection of Ion Sources. MARC PENALVER AGUILA (Montgomery College, Rockville, MD, 20850) JEFFREY GRIFFIN (Pacific Northwest National Laboratory, Richland, WA, 99352)

Airborne ion counts can be used to estimate the source and intensity of combustive and electrostatic activity. To determine the minimum threshold for stand-off detection of ion sources, it is necessary to establish the background levels of ions in the lower atmosphere. Source detection depends on the ability to distinguish between regular background variations and exceptional activity. Natural occurrences such as the diurnal cycle, clouds passing overhead, or changing weather conditions all may contribute to increased ion formation. Gerdien condensers, which draw a constant stream of air through an electric field, were used for sampling atmospheric ions. All samples were taken through the exhaust of a fume hood. Due to a possible thermal response from the operational amplifiers used to magnify the signal, the electronics were calibrated for temperature. An analysis of frequency of ion level variation was performed. Abnormal weather phenomena were noted and correlated to ion levels. Finally ion sources were placed in the hood to determine the sensitivity of the gerdiens. The electronics were found to have a minimal thermal response within the range of temperatures observed during the experiments. No multiplier or offset was needed to normalize the data. Fourier analysis revealed that the diurnal cycle was the only regular period linked to a variation in ion levels. A significant change in ion levels was associated with a thunderstorm. Moreover, the gerdiens were found to be highly sensitive to ions drawn through a fume hood. Nearby ion sources could easily be detected by the gerdiens, despite regular temperature and diurnal variations. The range of detection of known activity merits further investigation, as does the discrimination of sources by ion polarity. Possible applications of ion sensors include off-site and stand off detection of motor vehicles, abnormal laboratory conditions, and other ionizing sources.

Extracellular Translocation of Recombinant MtrC and OmcA by Type II Secretion System. SHIRABRANDY GARZA (Washington State University, Pullman, Wa, 99163) LIANG SHI (Pacific Northwest National Laboratory, Richland, WA, 99352)

Dissimilatory reduction of metal (e.g. Fe, Mn) (hydr)oxides represents a challenge for microorganisms, as their cell envelopes are impermeable to metal (hydr)oxides that are poorly soluble in water. Outer membrane decaheme c-type cytochromes MtrC and OmcA of Shewanella oneidensis MR-1 are extracellular lipoproteins important for dissimilatory reduction of solid metal (hydr)oxides during anaerobic respiration. To investigate the roles of type II secretion system (T2S) in translocation of MtrC and OmcA across outer membrane, we measured the effects of deleting two T2S genes, gspD and gspG, on the secretion of recombinant MtrC and OmcA when cells were grown under anaerobic conditions. Deletion of gspD or gspG resulted in slightly yellowish supernatants of cell culture, different from the pink supernatant of wild type (wt). Subsequent analysiss with heme-staining and Western blot showed that deletion of gspD or gspG not only reduced the abundances of recombinant MtrC and OmcA in the supernatants, but also increased their abundances inside the cells. Thus, our results indicate that T2S facilitates translocation of recombinantMtrC and OmcA across outer membrane.

FitNesse: Application of a Software Testing Framework to the Bioinformatics Resource Manager. JONATHAN RICE (University of Nebraska-Omaha, Omaha, NE, 68182) ANUJ SHAH (Pacific Northwest National Laboratory, Richland, WA, 99352)

One of the goals of a software development team is the delivery of quality software in a timely fashion. The importance of thoroughly testing a software product can never be overstated. However, testing the functionality of software, especially ones with graphical user interfaces (GUIs), is often a laborious process due to the amount of time required, difficulty of testing consistently, uncertainty of what exactly should be tested, and the lack of easy-to-use testing frameworks. Other considerations include minimal impact on existing code, a straightforward script writing process, and automated execution of test suites. The project goal was to integrate an existing automated testing framework into the Bioinformatics Resource (BRM) application to facilitate the automated testing of key functionality. Previously, testing was manual and most functionality testing occurred just prior to version releases, rather than progressively. Project development utilized the FitNesse testing tool, which allows for the creation and running of acceptance tests against GUI-based software; BRM; and the Java programming language. The ease of use, the script-based test case development and the WIKI-like execution engine make FitNesse amenable to use by non-developers. The new test environment allows convenient, consistent, and defined testing.

Friction Factors Appropriate to the Application of Ultra-filtration to Radioactive Waste. ADRIANA CONTRERAS, HENRY FOUST and MARC STEVENS (Nicholls State University, Thibodaux, LA, 70301) REID PETERSON (Pacific Northwest National Laboratory, Richland, WA, 99352)

The U.S. Department of Energy’s (DOE’s) Hanford Site was developed during World War II to produce weapons-grade plutonium. This and other activities resulted in 60,000 metric tons waste stored in 177 underground storage tanks (UST). Some of these USTs have leaked into the subsurface. Because of this and other environmental concerns, DOE and Bechtel National, Inc. (BNI) are designing a Waste Treatment and Immobilization Plant (WTP) to treat the radioactive waste. A critical element of the WTP is an ultra-filtration process (UFP) that separates the radioactive slurry into high-level waste (HLW) and low-activity waste (LAW) forms. However, the productivity of the UFP in terms of HLW and LAW is in question and one approach to addressing production maximization is to understand the conditions to maximize permeate rates. This is predicated on understanding the relationship between axial velocity and pressure drop, which is the subject of this research. There are several approaches to modeling v versus p. For example, researchers at Savannah River National Laboratory compared the Blasius model to experimental data collected from the Filtration Research Engineering Demonstration apparatus. They observed that the Blasius model under-predicted the data. Our approach is to use the Darcy-Weisbach equation, which includes a friction factor that has been determined using Prandtl’s Mixing-Length Theory. The friction factor is a function of Reynold’s number (Re) and a parametrically defined coefficient B. This B coefficient is possibly a function of several non-dimensional numbers. The results show that the appropriate model for B is a function of Cp (coefficient of pressure) and length divided by diameter. Our results also show that one model works well for a particular apparatus when treating diluted slurries, but it is not as effective when applied to more prototypical slurries. Different models are developed for more prototypical slurries on the 07 Cell Unit Filtration Systems for low and high solids, which may be an influence of the fluids behavior from Newtonian to non-Newtonian. Through our understanding of this basic science, a better knowledge base will be formed to assess the productivity of the UFP, which helps the Pacific Northwest National Laboratory’s goal to give research and development support to DOE and BNI.

Functional analysis of different G protein coupled receptors (GPCRs) in Aspergillus niger. MONICA HU (Massachusetts Institute of Technology, Cambridge, MA, 2139) ZIYU DAI (Pacific Northwest National Laboratory, Richland, WA, 99352)

Aspergillus niger (A. Niger), a model industrial fungus that annually produces more than 4 million tons of citric acid globally, can grow at an extremely low pH and form small pelleted morphology, an ideal morphology for use in the industrial production of bioproducts. Understanding the molecular mechanisms of fungal morphology is a prerequisite for the improvement of bioprocess productivity via genetic engineering. G protein systems, the upstream components of the signal transduction pathway, have been found to be involved in the regulation of fungal growth and development. Previous studies have demonstrated that the G protein beta subunit and one of the alpha subunits were involved in regulation of A. niger morphology. In this study, the involvement of the G-protein coupled receptors in A. niger morphology was examined via gene deletion analysis. A polymerase chain reaction (PCR) based strategy was used to generate gene-deletion mutants in A. niger using the selective marker gene hygromycin B phosphotransferase. The genomic DNA was isolated from these transformants and gene replacements were confirmed by PCR. The G protein coupled receptors A, F, and H were successfully deleted via homology replacement. Single spores of those selected transformed events were isolated. The deletion effects of selected genes on citric acid production and morphology will be examined by culturing in different culture conditions. Through this and other examinations, the functions of those selected G-protein coupled receptors of A. niger can be better understood. This knowledge can be applied to other fungal strains used for producing different bioproducts. As a result, the morphology of these fungi can be effectively controlled for optimal bioproduct production.

Gas retention and release in the presence of an Anti-Foaming Agent during the nuclear Waste Treatment Process. WESLEY JOHNSON (Bevill State Community College, Fayette, AL, 35555) CONSUELO GUZMAN-LEONG (Pacific Northwest National Laboratory, Richland, WA, 99352)

Nuclear waste stored at the Hanford site in Richland, Washington, will be vitrified in order to dispose of the waste in an environmentally sound manner. Hydrogen gas generated by radiolysis within waste processing tanks in the Waste Treatment Plant (WTP) could combust under some upset conditions, posing a significant safety concern. The Anti-Foaming Agent (AFA) research team utilized a Quarter Scale Lag Storage system to facilitate gas hold-up and release testing in simulated waste materials mixed using a hybrid system comprised of pulse jet-mixers (PJMs) and spargers. We utilized PJMs and spargers because they are the most effective method of mixing, requiring the least amount of maintenance. Mixing the waste creates larger bubbles than the bubbles from the waste itself and these larger bubbles, in connection with the actual mixing, allow for the release of the gases at the surface of the waste. This waste is an assortment of varying by-products exhibiting non-Newtonian rheology which determines how and when gases will be released. Data collected will address potential hazards during pretreatment processes by determining whether or not a significant portion of potentially flammable gases will be released during the mixing phase and whether or not an alternative AFA must be utilized in order to minimize gas retention. My team administered a series of tests to collect data for extrapolation to full scale operations. One series consists of water visualization tests with and without AFA, another of clay, a third of simulant with and without AFA, a fourth of simulant using research-determined, bounding yield stress for gas retention or ~13 Pa. - depending on which of the two is lower - with AFA or an alternative AFA, and a final series of simulant with an alternative AFA. Varying yield stresses of ~ 3, 13, and 30 Pa. were used in the clay and simulant testing series because previous research suggested that the AFA impact upon gas retention differed depending on the yield stress of the simulant. Our team employed hydrogen peroxide as the most effective method of generating gas bubbles for testing without introducing significant error to the research. Results are not available because testing is in progress. Our team’s information will be used to determine appropriately safe working conditions as they pertain to gases escaping during the waste treatment and if a different type of AFA is necessary to also reduce dangers.

Heterogeneity of Aquifer Materials and Spatial Variability in the Carbon Tetrachloride Plume in the 200-West Area, Hanford Site. TAMARA JEPPSON (Utah State University, Logan, Utah, 84322) GEORGE V. LAST (Pacific Northwest National Laboratory, Richland, WA, 99352)

The migration and transformation of groundwater contamination is affected by the physical and chemical heterogeneity of the lithofacies that make up aquifer material. At the 200 West area of Washington State’s Hanford Site a plume of carbon tetrachloride (CCl4) is located in the unconfined aquifer. Remediation of the plume requires accurate models of the subsurface that show the lithofacies and their affect on the migration of CCl4 in the aquifer. To add detail to previous models a 2.87 km long transect along the eastern part of the 200 West area was chosen. The transect passes through eight wells; the borehole and geophysical logs from these wells were standardize and interpreted to create a geologic cross section showing the depth and continuity of the lithofacies. Depth discrete measurements of the concentration of CCl4 and chloroform (CHCl3), which forms as a result of the dechlorination of CCl4, were used to infer the extent of the contaminant plume. The high concentrations of CHCl3 occur in the same areas of the cross section as the high concentrations of CCl4, their correlation suggests that geochemical reactions maybe causing the dechlorination of the CCl4. A comparison of the contaminant concentrations and stratigraphy shows that the highest concentrations of the CCl4 and CHCl3 occur around and are confined by fine grained layers. Within the fine-grained layers the concentration of CHCl3 is higher than it is outside of the layer indicating that reduced zones and iron-containing sediments, needed for the dechlorination of CCl4, may be present in high amounts in these layers. In the southwest end of the cross section there are high concentrations of CCl4 and CHCl3 that apparently do not occur near a fine grained layer. This difference implies that there maybe reduced, iron-containing sediments within the coarse-grained layers as well as the fine-grained layers The influence of reduced zones and fine-grained layers on the contaminant plume indicates that improved understanding of the spatial variability of these reactions should improve fate and transport predictions and lead to better remediation decisions.

Hydrogen Production by the Cyanobacterium Plectonema boryanum: Effects of Initial Nitrate Concentration, Light Intensity, and Inhibition of Photosystem II by DCMU. BLAINE CARTER (Northwest Nazarene University, Nampa, ID, 83686) MICHAEL HUESEMANN (Pacific Northwest National Laboratory, Richland, WA, 99352)

The alarming rate at which atmospheric carbon dioxide levels are increasing due to the burning of fossil fuels will have incalculable consequences if disregarded. Fuel cells, a source of energy that does not add to carbon dioxide emissions, have become an important topic of study. Although significant advances have been made related to fuel cells, the problem of cheap and renewable hydrogen production still remains. The cyanobacterium Plectonema boryanum has demonstrated potential as a resolution to this problem by producing hydrogen under nitrogen deficient growing conditions. Plectonema boryanum cultures were tested in a series of experiments to determine the effects of light intensity, initial nitrate concentration, and photosystem II inhibitor DCMU (3-(3,4-dichlorophenyl)-1,1-dimethylurea) upon hydrogen production. Cultures were grown in sterile Chu. No. 10 medium within photobioreactors constantly illuminated by halogen lights. Because the enzyme responsible for hydrogen production is sensitive to oxygen, the medium was continuously sparged with argon/CO2 (99.7%/0.3% vol/vol) by gas dispersion tubes immersed in the culture. Hydrogen production was monitored by using a gas chromatograph equipped with a thermal conductivity detector. In the initial experiment, the effects of initial nitrate concentration were tested and results revealed cumulative hydrogen production was maximum at an initial nitrate concentration of 1 mM. A second experiment was then conducted at an initial nitrate concentration of 1 mM to determine the effects of light intensity at 50, 100, and 200 µmole/m2·sec. Cumulative hydrogen production increased with increasing light intensity. A final experiment, conducted at an initial nitrate concentration of 2 mM, tested the effects of high light intensity at 200 and 400 µmole/m2·sec. Excessive light at 400 µmole/m2·sec decreased cumulative hydrogen production. Based upon all experiments, cumulative hydrogen production rates were optimal at an initial nitrate concentration of 1 mM and a light intensity of 100 µmole/m2·sec. DCMU was shown in all experiments to severely decrease hydrogen production as time progressed. With the information acquired so far, future experiments with reducing substances could determine maximum rates of hydrogen production. If maximum hydrogen production rates proved to be large enough, Plectonema boryanum could be grown on an industrial scale to provide hydrogen gas as a renewable fuel.

Impact Assessment of Plug-In Hybrid Electric Vehicles. ALEXANDER EXARHOS (Grinnell College, Grinnell, IA, 50112) MICHAEL KINTNER-MEYER (Pacific Northwest National Laboratory, Richland, WA, 99352)

Plug-in hybrid electric vehicles (PHEVs) have been considered and analyzed as a means of reducing dependency on foreign petroleum and reducing greenhouse gas emissions. PHEVs store energy supplied by the power grid in an onboard battery to support the vehicle to drive only on electricity or in an electric-assist mode that utilizes both the electric motor and the internal gasoline engine. PHEVs overcome the limited driving range shortcoming that limited the market acceptance of electric vehicles in the 90s by using the gasoline engine for distances that exceed the battery’s driving range. A brief study was conducted that analyzed the impacts of PHEVs on the gasoline consumption and CO2 emissions in the US. The analysis was based on a spreadsheet tool that models the effects of a set of PHEV penetration scenarios with varying market shares (25, 50, and 100 percent) of the light duty vehicle fleet (i.e., cars, pickup trucks, vans, sport utility vehicles). The same tool was also used to explore policy options that would achieve a stabilization of CO2 emissions in the Northwest. The results showed that PHEVs could have a significant impact on reducing CO2 emissions and on reducing gasoline consumption. This tool also showed that emissions and consumption could be stabilized if the fleet average fuel economy were to grow at the same rate as the fleet, resulting in 34 miles per gallon by 2050 if started in 2018. Similarly, CO2 emission stabilization can also be achieved with a PHEV penetration trajectory that accurately off-sets the incremental emissions from a growing future vehicle stock. The potential of PHEVs to reduce gasoline consumption and harmful emissions emphasizes the environmental benefits of this emerging technology, and it sets the stage for future research into the technical problems facing PHEVs.

Improving Efficiency of Washington Commercial Buildings. DANNY TAASEVIGEN (Montana State University, Bozeman, MT, 59715) SRINIVAS KATIPAMULA (Pacific Northwest National Laboratory, Richland, WA, 99352)

Commercial buildings in Washington are currently the fastest growing electricity-consuming sector using roughly 36 percent of the state’s electric energy at a cost of about $1.7 billion annually. As a result of inefficient operations of heating, ventilation, and air conditioning (HVAC) units, experts estimate that about 10 to 30 percent of this energy is wasted. To recover this wasted energy, Battelle has targeted large and small commercial buildings for re-tuning. Large commercial buildings (greater than 100,000 square feet) use sophisticated building automation systems (BASs) to manage a wide range of building equipment. These systems need periodic tuning to ensure maximum efficiency, which HVAC service providers will provide through training from Battelle. Small commercial buildings (less than 50,000 square feet) typically lack sophisticated controls, so Pacific Northwest National Laboratory( ) has developed a low cost, wireless sensing control and conditioning monitoring technology that will be implemented onto these buildings’ packaged rooftop units. There were two successful contributions made to the project this summer. First, specified commercial buildings provided past utility bills (March 2006 to February 2007), which allowed recording of past electric energy consumption. Then, with recorded temperature data for the corresponding month, a regression analysis was performed for each building, comparing energy consumption versus temperature. These pre-installation performance models will allow for the calculation of the baseline energy use at the end of the project. Once the buildings are re-tuned by Battelle trained service providers, monitoring will commence for the same time period. This will allow for a comparison with pre-re-tuning data, which will then provide necessary data for a savings analysis. For the small commercial buildings’ wireless sensing controls, a mounting technology was designed to hold the sensor secure while attached onto the side of the HVAC unit. These sensors will monitor the unit’s performance and alert service providers of maintenance issues that need attention. These contributions aid in the projects’ aim at reducing and monitoring energy use in Washington buildings.

Investigating Further Applications of Electric Power Grid Data Visualization Using GreenGrid Software. JEFF OTTO (The University of Idaho, Moscow, ID, 83843) KEVIN SCHNEIDER (Pacific Northwest National Laboratory, Richland, WA, 99352)

Clear and concise system reports are essential for the proper operation of the nation’s electricity infrastructure. The GreenGrid visualization program was developed to give system operators and planning engineers an effective visualization of the nation’s electricity infrastructure. Using this program in real-time will allow system operators to detect the presence and location of potential system vulnerabilities. With the existence of potential system vulnerabilities identified, the operators will gain a better situational awareness, be able to reduce the occurrence of blackouts and mitigate their impact when they do occur. While Green Grid shows promise, it is still in the prototype phase and requires validation. Research was conducted to identify where GreenGrid would be of the most use as a visualization tool. Tests were conducted by comparing the visualization of power system characteristics under both normal and stressed conditions. GreenGrid was ultimately shown to produce distinct visual indications of increased power flow through constrained transmission areas. The evidence produced by this experiment further solidifies GreenGrid’s position as a truly novel and useful visualization program.

Ion beam analysis for the investigation of Bozzolo-Ferrante-Smith predictions of interface stability. KASEY LUND (montana state university, Bozeman, mt, 59715) SHUTTHA SHUTTHANANDAN (Pacific Northwest National Laboratory, Richland, WA, 99352)

The world of nanotechnology is upon us. Today there are a myriad of techniques for growing thin films only nanometers thick. With all the knowledge we have of the laws of physics, we still do not fully understand the interactions of thin metal-metal structures. Currently there is a large effort to grow films with flat, chemically abrupt interfaces that would be applicable to industries making thin film sensors and magnetic data storage devices. One model, known as the Bozzolo-Ferrante-Smith (BFS) model, predicts that a thin layer of either titanium or vanadium can be used to suppress the interdiffusion of aluminum and iron at the Al-Fe interface. Studies of Ti behavior have already been performed, however little is know about the behavior of V. In order to contribute more information to this comprehensive model that would reliably predict atomic behavior at the nano scale, a thin layer of vanadium was deposited between iron and aluminum. Using an RF magnetron sputtering chamber, different combinations of Al, Fe, and V layers were deposited onto a silicon substrate. The samples were analyzed with Rutherford Backscattering Spectroscopy (RBS) to identify the thickness of the layers and to look for interdiffusion between layers, and with X-ray Reflectivity (XRR) to complement the RBS data. The samples were then annealed for various times and reanalyzed with the same techniques. From the RBS and XRR it can be seen that diffusion occurs at the Al-Fe interface during growth and that the diffusion layer will increase after annealing. When Ti was placed between Al and Fe, the Ti hindered the interdiffusion of Al and Fe before and after the annealing up to 350 oC. However, the V did little to suppress the interdiffusion before or after the annealing. The BFS model correctly predicted the behavior of the Al/Ti/Fe structure, but it was incorrect with regards to the behavior of V. With these results it can be seen that the BFS predictions are not completely correct. Future experiments will be conducted to further improve the BFS calculations.

Isolation of Organelles in an Itaconic Acid Producing Anamorphous Fungus. DARBY BENNETT (Walla Walla Community College, Walla Walla, WA, 99362) ELLEN PANISKO (Pacific Northwest National Laboratory, Richland, WA, 99352)

Filamentous fungi have been identified as platform organisms by the Department of Energy (DOE) in that they can be used for several different applications including: making industrial chemicals, use in pharmaceutical drugs and treatments, and conversion of biomass into usable fuels. The ability of Aspergillus terreus, ATCC strain 32359, to produce itaconic acid and a method to determine how production can be improved is one focus of our research program. Itaconic acid or methylene succinic acid is an unsaturated organic compound made in a portion of the Krebs cycle which produces copolymers used in strictly non-food products. It is not known which proteins are involved in the process that allows one strain of fungus to produce high amounts of itaconic acid, while others do not make this acid, but it is thought that some of the proteins responsible that have increased expression during the hyper productive growth state are involved in substrate/product transport. To examine this theory, the components of the cell membranes and mitochondria during the non-productive and hyper productive growth states were isolated. To accomplish this, several different digestive enzymes and centrifuging techniques were used. At each stage of the process, samples were collected and examined to determine the protein concentration and cell components present using protein assays and spectrophotometry. Proteins isolated from the organelles were separated according to size by gel electrophoresis, and probed by Western analyses to determine the extent of organelle enrichment. Preliminary results show that there are more proteins present in the hyper productive state than in the non-productive state, although this may be due to an increase in initial biomass collected for the hyper productive state. Follow up analyses will examine the proteins expressed in the two disparate itaconic acid production states to identify those proteins that may be responsible for hyper productivity. If the specific proteins responsible for increased production of itaconic acid can be identified and isolated, A. terreus can be engineered to produce industrially relevant quantities of itaconic acid.

Just in Time Data Retrieval using Python. ELVIRA MEZA (City University of Seattle, Bellevue, WA, 98005) LANCE VAIL (Pacific Northwest National Laboratory, Richland, WA, 99352)

Vail and Skaggs (2002) describes the conceptual design of a system to improve natural resources management in the Columbia River Basin. A key feature of this proposed system is the need to access data from distributed servers on a "just in time" basis. This capability is essential to ensure that the system’s ability to fulfill the system’s requirements related to accountability, accessibility, and adaptability are achieved. The system is composed of toolboxes related to decision support, model management, and data management. The functionality of the data management toolbox requires a reliable and flexible capability to for distributed data management. The project described herein was to evaluate the utility of the Python programming language to develop tools for a wide range of platforms that can perform the "just in time" data access and filtering.

Kinetic Studies of Ammonia Borane. STEPHEN BERDS (Monroe Community College, Rochester, NY, 14623) WENDY SHAW (Pacific Northwest National Laboratory, Richland, WA, 99352)

The need for effective hydrogen fuel cells (HFCs) is paramount to the success of establishing a stable energy economy based on hydrogen. At the heart of a productive HFC lies a system for efficiently storing and releasing hydrogen in a controlled fashion. One promising method for such a system is to use chemicals to store hydrogen. Ammonia borane, NH3BH3 (AB) is both stable at room temperature and, with modest heating, able to generate hydrogen (H2) with an H2 to AB ratio of greater than 2:1. To better understand the effect which temperature has on the release of H2 from AB, a gas burette system was employed to measure the amount of H2 released from AB at set temperatures over time. AB was also loaded on MCM-41, a mesoporous scaffold, in several different mass ratios with AB to study its effect on H2 release. It was found that the induction period which exists to release one mass equivalent of H2 is directly dependent on the reaction temperature. The second mass equivalent of H2 which is released does not have a separate induction period and is generated at only slightly higher temperatures than the first equivalent. The addition of MCM-41 both increased the rate of hydrogen release and eliminated the induction period for the release of the first equivalent of H2. This research is part of a larger study being conducted by the Department of Energy’s Chemical Hydrogen Storage Center for Excellence to fully characterize the mechanism and kinetics of H2 release from AB. This work was supported by the Office of Energy Efficiency and Renewable Energy of the Department of Energy.

Large Scale Production, Purification, and 65Cu Solid State NMR of Azurin. AMY GAO (Olin College of Engineering, Needham, MA, 2492) ROBERT HECK (Pacific Northwest National Laboratory, Richland, WA, 99352)

This paper details a way to produce azurin with an efficiency over 10 times greater than previously described and demonstrates the first solid state nuclear magnetic resonance spectrum of 65Cu(I) in a metalloprotein (Harris et al., 2004). A synthetic gene for azurin based upon the DNA sequence from P. aeruginosa including the periplasmic targeting sequence was subcloned into a T7 overexpression vector to create the plasmid pGS-azurin, which was transformed into BL21 (DE3) competent cells. The leader sequence on the expressed protein causes it to be exported to the periplasmic space of Escherichia coli. Bacteria grown in a fermentation unit were induced to overexpress the azurin, which was subsequently purified through an endosmotic shock procedure followed by high performance liquid chromatography (HPLC). 1480 mg of azurin were purified per liter of culture. 65Cu(II) was added to apo-azurin and then reduced. The 65Cu metal cofactor in azurin was observed with solid state nuclear magnetic resonance (NMR) to determine any structural variations that accompanied copper reduction. This is the first ever solid state NMR spectra of a copper(I) metalloprotein. Analysis of the NMR spectra is being used to complement hypotheses set forth by x-ray diffraction and computational calculations of electron transfer mechanisms in azurin.

Metabolism of Dibromoacetic Acid and Bromochloroacetic Acid by Rat Liver Cytosol. ANNA BEILER (Messiah College, Grantham, PA, 17027) IRVIN SCHULTZ (Pacific Northwest National Laboratory, Richland, WA, 99352)

Di-halogenated acetic acids (di-HAAs) are common by-products of municipal disinfection of drinking water and are known rodent hepatocarcinogens. Concern has been voiced by environmental and regulatory agencies about their effects in humans. In this study, the in vitro metabolism of two di-HAAs, dibromoacetic acid (DBAA) and bromochloroacetic acid (BCAA), was measured. The kinetics of DBAA and BCAA metabolism was studied in young male and female rat liver cytosol. The metabolism was characterized by both consumption of added substrate and formation of the initial metabolite, glyoxylate, after 1-30 minutes incubation at 37° C. Both the di-HAAs and glyoxylate were quantified by conversion to their respective methyl esters and subsequent analysis by gas chromatography- mass spectroscopy (GC-MS). BCAA is a chiral compound and its stereoisomers were analyzed using a chiral column on a GC-electron capture detector (GC-ECD). Due to technical difficulties with methylation of glyoxylate and analysis by GC-MS, conclusive data for the DBAA experiment was not found. In the BCAA incubations, the (-) BCAA stereoisomer was consumed so rapidly it was impossible to obtain a conclusive rate of metabolism. Further studies should repeat the experiment at a slower rate. Also, the method should be further developed to work more accurately on the brominated haloacids. In addition, future studies can explore the kinetics of remaining di- and tri- halogenated acids, and apply the findings to the effects on humans at the concentrations found in drinking water.

Optimal Mixed-Acid Digestion Procedures for Sediment and Tissue Using a Hot Block Heating System. JULIA PETERSEN (Western Washington University, Bellingham, WA, 98225) GARY GILL (Pacific Northwest National Laboratory, Richland, WA, 99352)

Investigations were conducted to optimize mixed-acid digestion procedures for sediments and tissues using a hot block heating system with disposable vials. This method is more cost efficient and less labor intensive than digestion methods using high pressure heating in sealed Teflon vessels. A series of digestions were conducted using varying procedures on several Standard Reference Materials (SRMs). The acid mixtures employed included, aqua regia (3:1 nitric: hydrochloric acid), aqua regia plus hydrogen peroxide and several combinations of hydrochloric/ nitric/ hydroflouric/ boric acid patterned after the procedures used at Texas A&M University (TAMU) and for the National Status and Trends Program (National Oceanic and Atmospheric Association). The digestates were analyzed by Inductively Coupled Plasma- Optical Emission Spectrometry and percent recoveries were calculated from certified and reference values. Very few elements (Cu, Ag, and Cd) had acceptable recoveries (>90%) for the aqua regia and the aqua regia plus hydrogen peroxide digestion of sediments. The TAMU digestions showed an overall increased recovery of 7% for a collective group of 15 elements (Al, As, Ba, Be, Ca, Cu, Fe, K, Mg, Mn, Mo, Na, Sr, V and Zn) when the procedure included a heating step after boric acid was added. Recoveries were >90% for the National Status and Trends procedures for the group of 15 elements which proved to be most comprehensive sediment method. This digestion included 2 mL HNO3, 3 mL HCl, 2 mL HF, and 15 mL 5% boric acid with a heating step after HCl, HF and boric acid were added. For the tissue digestions, the best recoveries were observed when the sample was allowed to sit overnight with only nitric acid added at room temperature before initiating a heated mixed-acid (2 mL HNO3, 3 mL HCl, and 2 mL of H2O2) digestion procedure the following day. Recoveries >90% were observed for the elements Ag, Ca, Cu, Fe, K, Mg, Mn, Na, Ni, Sr, and Zn. Further work could include the use of an Inductively Coupled Plasma- Mass Spectrometer to monitor additional elements as well as studying matrix effects on the difficulty of digestion.

Optimization of a Batchwise Immobilized Metal Affinity Chromatography Protocol. DAVID KONOPKA (Kalamazoo College, Kalamazoo, MI, 49006) FENG YANG (Pacific Northwest National Laboratory, Richland, WA, 99352)

Phosphorylation plays a significant role in regulating metabolic activities in the cell. However, samples of phosphopeptides must first be enriched prior to analysis by mass spectrometry, primarily due to the very low concentration of proteins that are phosphorylated at any given time. Immobilized metal (Fe3+) affinity chromatography (IMAC) is, at present, the most promising method available. Unfortunately, the current, column-based technique is relatively slow and does not have a high throughput capacity. Development of a batchwise IMAC protocol would resolve these shortcomings. A mixture of tryptically digested beta-casein, a common phosphoprotein, and a phosphopeptide standard was used to test the batchwise IMAC protocol with various wash and elution buffers. Tryptic digestion of protein samples extracted from normal human dermal fibroblasts was also used to test the protocols. The number/signal of identified phosphopeptides from both experiments will be used to select the optimized protocol. Due to time constraints and a backlog of samples to be run on the mass spectrometer, no data has yet been obtained from this project.

Physical and Chemical Properties of Polyol-Based Deicing Solutions. SARINA DORAZIO (Genesee Community College, Batavia, NY, 14020) WILLIAM D. SAMUELS (Pacific Northwest National Laboratory, Richland, WA, 99352)

The U.S. Environmental Protection Agency (EPA) regulations require an alternative for the environmentally toxic propylene glycol (PG) and organic salt based deicers currently used in the United States at an estimated 35 million kg annually. New Battelle derived polyol-based deicing solutions are a more environmentally friendly, materials friendly, and cost effective alternative to PG or organic salt based deicers for airplanes and runways. The polyol-based solutions produced are D3: Degradable by Design Deicers, which include both Airplane Deicing Fluid (ADF) and Runway Deicing Fluid (RDF). These solutions meet the criteria put forth by different U.S. regulatory agencies such as the Federal Aviation Administration (FAA), EPA, and Department of Defense (DoD). Quick, reliable and simple testing parameters are critical to the eventual use of these solutions. Due to these constraints, a number of measurements were performed between June and August 2007 on various dilutions of the certified ADF and RDF solutions in order to define certain characteristics: refractive index, pH, density, and freezing point. A freezing point apparatus was used which was assembled to meet American Society for Testing and Materials (ASTM) specifications. Freezing points and other physical tests were run on diluted certifiable fluids and the data was correlated to identify the tests that will best predict the composition and efficacy of the fluid. Various cooled solutions were investigated with respect to their ability to transfer heat both quickly and efficiently in the freezing point apparatus.

Planning for the Future: Updating Energy Forecasting Techniques. CATHERINE SAMPSON (Western Washington University, Bellingham, WA, 98225) TODD SAMUEL (Pacific Northwest