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DOE OSTI2013

Argonne National Laboratory Annual Report of Laboratory Directed Research and Development Program Activities FY 2012

Our plans to upgrade the Advanced Photon Source are proceeding on schedule, and we hope to receive CD-2 approval sometime in spring 2013. When complete, the APS Upgrade will equip this vital facility for continued scientific leadership in the 21st century, providing the 5,000-plus members of our user community with greatly increased time, energy and spatial resolution. We also have successfully installed “Mira,” the new IBM Blue Gene/Q system at the Argonne Leadership Computing Facility. The world’s fourth-fastest supercomputer, Mira is now providing leading-edge computational power across all scientific disciplines. I am also pleased to report that Argonne’s new Energy Sciences Building is proceeding on schedule; we expect it to be finished and ready for occupancy by June 30, 2013. When complete, the ESB will be one of the most modern and most flexible energy labs in the world, creating a new home for researchers focused on a wide range of energy science challenges. Research is under way at the new multidisciplinary Institute for Molecular Engineering (IME), a joint program of the University of Chicago and Argonne. Over the past year, four new faculty members, including IME’s director, – all pre-eminent researchers who hold joint appointments at Argonne – have joined the IME. We look forward to working in collaboration with the IME to find new ways to address the interfaces between molecular-level science and powerful new technologies. In FY 2012, we continued support for the final year of the “Beyond Lithium-Ion” Director’s Grand Challenge LDRD project. That project enabled significant work on the performance of lithium-based energy storage systems, pointing the way to new high-energy-density lithium-air batteries. I believe this Grand Challenge contributed significantly to our successful bid to win designation of the Argonne-based Joint Center for Energy Storage Research (JCESR) as the DOE’s new Batteries and Energy Storage Hub. JCESR, which brings together a world-class “dream team” of national laboratories, universities and private sector partners, strongly benefited from LDRD program investments, both in FY2012 and in previous years. As we move forward in FY2013, the Director’s Grand Challenge is now focused on new ways to address the challenges of “big data” – the acquisition, storage, transfer, and analysis of both experimental and simulated data at scales approaching the limits of our current computational capacities. In managing Argonne’s LDRD program, we have adhered to the requirements of DOE Order 413.2b and associated guidelines. Our program management continually strives for increased efficiency. In addition to meeting all reporting requirements during FY 2012, our LDRD Program Office continues to implement intranet-based process enhancements to better serve all LDRD stakeholders, including our DOE Site Office colleagues. As the following individual project reports demonstrate, Argonne’s researchers are pursuing projects at the leading edge of science and engineering, and making significant contributions to the advancement of our laboratory’s major strategic initiatives. Evidence of the continuing strength of this program is found in the follow-on sponsorship won by many of these research projects, as well as in the numbers of publications, invited presentations, inventions, and new staff hires that are direct results of LDRD. LDRD enables exploration of new scientific directions and makes it possible to adapt quickly to a changing landscape with unexpected opportunities, while enhancing the capabilities of our researchers and our scientific facilities. For these reasons, LDRD remains an invaluable resource to address the future science and technology needs of DOE, and of our nation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2025

Root genetics in the field to understand drought adaptation and carbon sequestration (Final Scientific/Technical Report)

For all crop plants, roots play a critical role in growth. Roots anchor the plants, and are the primary site of nutrient and water uptake. Roots are also the main source of C to soil in the form of root tissues and exudates, and thus greatly influence SOM stocks. To perform these functions, primary roots extend into soil, producing a network of branching roots of characteristic form, known as its root system architecture (RSA). RSA varies among species, and among varieties within a species that are adapted to different environments. Root traits are major targets for the second green revolution because of their potential to improve crop productivity, increase drought tolerance and nutrient acquisition, and increase C capture of soil. Improving the quality of roots in maize will be particularly valuable, since this crop is planted on over 92 million acres annually in the US. The future sustainability of agricultural systems relies on their ability to enhance soil organic matter (SOM) storage and reduce GHG emissions, while maintaining or enhancing productivity. This program had two components, Sensors and Models. For the first component, we designed and built a high-throughput phenotyping platform for root pulling of maize plants. This eliminated the physical labor of manually pulling up plants and reduced the number of personnel required down to one. The standardized pulling mechanism allowed recording force curves during the pulling process, providing additional information. We validated that the maximum force for pulling the root system was well-correlated with the root system mass and provided root crowns for further RSA analysis. These root crowns identified significant correlations with 2D root area and root depth, along with 3D root volume, total root length and number of root tips. We then used this system for field-based studies in maize on the genetics of root system architecture and its relation to nitrogen-use efficiency (NUE), including using lines relevant to the Corteva breeding program. Varieties were also evaluated at Corteva sites in the cornbelt and Danforth farm in Missouri, to establish responses across sites. From these studies we have identified genetic loci associated with root traits and created mutant lines for these loci and correlations of root traits with NUE. For the Models component, we worked to incorporate root and soil characteristics into the MEMS 2.0 soil and ecosystem biogeochemical model. Existing soil C models, such as Century, are unable to represent specific root trait interactions with the soil environment and therefore to accurately forecast the potential C sequestration benefits of root breeding under different climatic and soil type conditions. We have developed the MEMS 2.0 ecosystem biogeochemical model to improve quantification of farm-scale soil carbon and greenhouse gas emissions. The new knowledge and large datasets produced by this project will be used to develop and drive an innovative model capable of forecasting the impacts on soil C stocks and nutrient dynamics. An innovation was to use the empirical data from the field studies (in 1, above) to model genetic variation in nitrogen use efficiencies and soil C input. Our work demonstrated that maize root-derived C rapidly replaces existing soil C and after 3 years of continuous maize, up to 20% of soil organic C in the topsoil (0-15cm) and 3% in the subsoil (15-30cm) was contributed by maize. However, this contribution did not entirely represent a net increase. Root C contribution to soil was affected by maize genetics. We have analyzed soils derived from the CSU field trials for C and N stocks, in the different soil physical fractions represented by the MEMS model, using both physical fractionation with elemental analyses, and Fourier transformed infrared spectroscopy. Data will be used to link crop nitrogen use efficiencies with soil C sequestration and provide data to bridge the field trials with the model development, for verification of model predictions. The project had a number of successful outcomes: we have used the new phenotyping platform to identify new genetic loci that can enhance root phenotypes; we have partnered with multiple maize seed companies phenotype varieties in their breeding programs; we have developed the MEMS model that can help inform industry on the potential for carbon sequestration in the agricultural sector, and which is now available at the CSU Soil Carbon Solutions Center for use.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

NUM-DAT File Format Specification: Used in M-9 Gun Experiment Data Archiving

The M-9 Shock and Detonation Physics group executes experiments on gun and explosive platforms with large numbers of oscilloscopes used for data acquisition. The data acquisition from these oscilloscopes was automated many years ago using a custom piece of software called RunDig . The default save format from this software is a custom structure referred to as "NUM-DAT" format. This file format includes a text ".DAT" file which is a header file used to interpret the binary ".NUM" file which contains the oscilloscope data. The data save format was originally developed by John Vorthman and has been in use by M-9 personnel for over 20 years. This data format has been used for archiving data from experiments performed by M-9 personnel at TA-40, TA-39, and the TA-55 Impact Test Facility. Numerous custom analysis and visualization programs have also been developed, and continue to be used, that utilize this data format. This document describes the NUM-DAT format and provides code examples for reading the format and converting it to other formats.

47 OTHER INSTRUMENTATION↗

DOE OSTI2016

Detecting Peer-to-Peer Botnets in SCADA Systems

Supervisory Control and Data Acquisition (SCADA) systems monitor and control critical infrastructure such as the smart grid. As SCADA systems become increasingly interconnected and adopt more and more cyber-enabled components, the risks of cyber attacks become a major concern. Due to their decentralized organization, peer-to-peer (P2P) botnets are resilient to many existing takedown measures and can be exploited as an effective way to launch cyber attacks on SCADA systems. However, little work has been done to detect P2P botnets in SCADA systems, which carry traffic flows with characteristics significantly different from the Internet. In this paper, we design a P2P-botnet detection method for SCADA systems, leveraging built-in traffic monitoring capabilities of SCADA networking devices. The proposed method consists of two stages. In the first stage, we design a simple feature test to filter out non-P2P hosts, which significantly reduces the data volume for P2P-botnet identification. In the second stage, we jointly consider flow-based and connectivity-based features that effectively set apart bots from benign hosts. We propose to use unsupervised learning for P2P-botnet identification, which not only identifies known P2P botnets but also captures newly emerged ones. Our simulation results show that the proposed system achieves high detection rates with very few false positives. Furthermore, our evaluation shows that the proposed method can detect hosts running P2P SCADA applications that are infected by P2P bots.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2016

BEAM: A Computational Workflow System for Managing and Modeling Material Characterization Data in HPC Environments

Improvements in scientific instrumentation allow imaging at mesoscopic to atomic length scales, many spectroscopic modes, and now—with the rise of multimodal acquisition systems and the associated processing capability—the era of multidimensional, informationally dense data sets has arrived. Technical issues in these combinatorial scientific fields are exacerbated by computational challenges best summarized as a necessity for drastic improvement in the capability to transfer, store, and analyze large volumes of data. The Bellerophon Environment for Analysis of Materials (BEAM) platform provides material scientists the capability to directly leverage the integrated computational and analytical power of High Performance Computing (HPC) to perform scalable data analysis and simulation via an intuitive, cross-platform client user interface. This framework delivers authenticated, “push-button” execution of complex user workflows that deploy data analysis algorithms and computational simulations utilizing the converged compute-and-data infrastructure at Oak Ridge National Laboratory's (ORNL) Compute and Data Environment for Science (CADES) and HPC environments like Titan at the Oak Ridge Leadership Computing Facility (OLCF). In this work we address the underlying HPC needs for characterization in the material science community, elaborate how BEAM's design and infrastructure tackle those needs, and present a small sub-set of user cases where scientists utilized BEAM across a broad range of analytical techniques and analysis modes.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2019

Novel, Low-Cost, Light-Weight High Efficiency (H*10 Capable) Neutron Detector-Dosimeter

The goal of this project was to design, develop and validate a novel, spectroscopy enabled H*(10) neutron dosimetry system based on the tensioned metastable fluid detector (TMFD) sensor technology. The project team consisted of staff from Oak Ridge National Laboratory (ORNL), Purdue University (PU) and Sagamore Adams Laboratories, LLC (SAL). PU-SAL staff were tasked with the design, development, construction and testing of the H*TMFD hardware and software, along with developing the control and data acquisition software for comparison of predictions from H*TMFD against a commonly accepted and widely used industry standard system; for this project, the Li-I detector coupled to bonner spheres (LiI-BSS) system manufactured by Ludlum, Inc. was utilized as the reference (“gold”) standard – similar in terms of neutron spectroscopy enablement to another industry recognized, albeit, significantly higher cost (est. $300K) system referred to as “ROSPEC” (from BTI, Inc., which was not available for this project). ORNL staff were tasked with providing field-relevant guidance, apparatus and facilities for acquiring data against calibrated neutron sources, and comparing results of H*TMFD against LiI-BSS system predictions in a series of blind-tests conducted at ORNL. Over the course of 12 months, the PU-SAL-ORNL staff successfully accomplished the proposed technical and administrative tasks, inclusive of engaging in outreach to potential users of this technology in the DOE-wide infrastructure. The proposed tasks were successfully accomplished in timely manner; the follow-up type tasks pertaining to SBIR type Phases 2-3 were discussed and are initiated, inclusive of filing for intellectual property (IP) disclosures and possible patent filings by PU’s Office of Technology Commercialization (OTC). Two H*TMFD system architectures (see Exhibits 1 & 2 in the report) were developed and constructed for hand-portability by health-physicists (HPs) – the HP-H*TMFD, and the H*TMFD system which consists of a side-by-side mounted array of 4 TMFDs of 3 different sizes in sensitive volume (including one with borated fluid) that now simultaneously enables neutron energy spectroscopy: single bin for < 0.1 MeV, and 152 energy bins in the 0.1-15.2 MeV range; H*(10) dosimetry from ~5 μRem/h towards 10 R/h ranges. Several experiments were conducted using neutron sources in various configurations (shielded and unshielded). In direct comparison against the LiI-BSS industry standard (acquiring data for 26h each source), the H*TMFD system (acquiring data for ~6h for each source) offered H*(10) dose predictions for the most part accurate to within +/-10% for dose rates in the 100-300 μRem/h range. The LiI-BSS was impractical to use under ultra-low (~10 μRem/h) dose rate space, as also another metering device used at ORNL (Ludlum 4241L non-spectroscopy enabled) for which the lower limit is set by the manufacturer at 100 μRem/h. The enablement for efficient use in timely manner at the 10 μRem/h levels is deemed to be a strong enabling factor for H*TMFD for use in the DOE-nuclear laboratory arena. In terms of weight, the HP-H*TMFD weighs under ~5-7 lb.; the H*TMFD system weighs ~35-lb. As such, it is ~1/4 the weight of an LiI-BSS system weighing ~120 lb (LiI detector with 6 bonner spheres) and, ~1/2 the weight of ROSPEC. As a result of this activity, two involved post-doctoral student staff have now transitioned their knowledge and experiences to DOE’s Pacific Northwest National Laboratory (PNNL). A PU graduate student has also benefited from this project work which formed a principal basis for his Ph.D. dissertation work (in progress).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Technology Demonstration of a High-Pressure Swirl Oxy-Coal Combustor

This technical report presents the exploration of the design and prototyping of a High-Pressure Swirl Oxy-coal Combustor. Pressurized oxy-coal combustion systems have the potential to improve efficiency along with an increased carbon capture rate. Reduction of flue gas at higher pressure, smaller system size, and capital cost reductions render high-pressure oxy-coal systems particularly attractive as next-generation energy-producing systems. High-pressure oxy-coal combustion systems are a recent concept, and thus operability issues of combustor designs for such systems are not fully understood. Significant challenges exist to maintain oxy-coal combustion stability at elevated pressure and a high CO 2 diluent environment. Although a body of knowledge exists for high-pressure oxygen combustion in rocket engines (or similar applications), it is yet to be strategized how these fundamental concepts can be translated to low-temperature CO 2 diluent combustion regimes. The realization of the pressurized oxy-coal based systems requires combustor components to be designed and demonstrated for an operating pressure over 10 bar. However, pressurized oxy-coal combustor design information at this pressure range and scale relevant to validate those proposed systems is currently limited. Experimental data from MWth scale oxy-coal combustors are needed to identify the optimal trade-off between net efficiency and systems size. The proposed effort is aimed at demonstrating a 1 MWth down-fired swirl Oxy-Coal combustor and investigate the interrelation between combustor operating conditions (pressure; flame stability; flue gas recirculation ratio) and conversion efficiencies to minimize oxygen requirements. One of the key challenges is to configure burner design (i.e., swirl number and injector) and operating conditions for high-pressure oxy-coal combustion systems. These experiments differ from current systems partly due to the high theoretical flame temperature and related burner operability issues associated with oxy-combustion. An ASPEN PLUS® model study for 550 MWe TIPS and ENEL pressurized oxy-coal systems with CO 2 recirculation was performed to evaluate system design, subsystems sizing, and operating condition determination. The system analysis effort included TRL and technology gap determination of subsystems and critical components. This information was scaled to develop design requirements (design pressure and flue gas recirculation: RR Flue Gas = $\frac{m_{flue}}{m_{total}}$) for the 1 MWth combustor. The effects of a wide range of carbon dioxide recirculation ratios on the thermal efficiency of ENEL and TIPS cycles are studied. The pressure of 10 bar and 80 bar are used for ENEL and TIPS cycles, respectively. The thermal efficiency of ENEL is significantly higher than the efficiency of TIPS at a pressure of less than 10 bar. The insights from system analysis were then used to design a 1 MWth swirl oxy-coal combustor. Flame temperature analysis and material strength analysis was performed to determine the combustor thickness. The structural integrity of the combustor was validated by finite element analysis using Abacus® and Hypermesh®. Feasibility of igniters and secondary burners are investigated in successful high-pressure oxy-methane combustion. The secondary burners are designed in such a way that it can operate between 100 to 500 kW firing input. Three generations of the pintle injector were designed based on swirl numbers (S=0, 0.9, and 1.2). Key pintle injector parameters such as pintle size, pintle orifice size, spray pattern were investigated by cold flow tests. Information from these tests was used to modify injector design for smooth and successful operation. A 5 mm pintle orifice size was decided upon as the optimum size for oxy-coal operation for the combustor. Shadow sizing experiments were performed to identify the atomization rate of each injector. Different coal water slurry mixtures (30 – 50% coal by wt% in the mixture) at various total momentum ratios (TMR) were investigated for this purpose. These experiments provided decisive information to choose the best design of the injector. The injector with 1.2 swirl provided higher atomization in all cases than other designs. The mean equivalent droplet size of the jet was similar at different TMR and mixture ratios using this injector, thus making it suitable for use in most cases. Therefore, the 1.2 swirl-pintle injector was chosen for the shakedown test. The combustor and other sub-systems, including feed systems and control and data acquisition, have been manufactured, assembled, and integrated. The total system integration and installation began on July 1, 2020. The shake-down tests and initial operational capability demonstration are expected to be completed by September 30, 2020.

01 COAL, LIGNITE, AND PEAT↗