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DOE OSTI2014

PROGRESS ON THE INTERACTION REGION DESIGN AND DETECTOR INTEGRATION AT JLAB'S MEIC

One of the unique features of JLab's Medium-energy Electron-Ion Collider (MEIC) is a full-acceptance detector with a dedicated, small-angle, high-resolution detection system, capable of covering a wide range of momenta (and charge-to-mass ratios) with respect to the original ion beam to enable access to new physics. We present an interaction region design developed with close integration of the detection and beam dynamical aspects. The dynamical aspect of the design rests on a symmetry-based concept for compensation of non-linear effects. The optics and geometry have been optimized to accommodate the detection requirements and to ensure the interaction region's modularity for ease of integration into the collider ring lattices. As a result, the design offers an excellent detector performance combined with the necessary provisions for non-linear dynamical optimization.

Morozov, Vasiliy↗

DOE OSTI2020

Structural analysis of a new carotenoid-binding protein: the C-terminal domain homolog of the OCP

Abstract The Orange Carotenoid Protein (OCP) is a water-soluble protein that governs photoprotection in many cyanobacteria. The 35 kDa OCP is structurally and functionally modular, consisting of an N-terminal effector domain (NTD) and a C-terminal regulatory domain (CTD); a carotenoid spans the two domains. The CTD is a member of the ubiquitous Nuclear Transport Factor-2 (NTF2) superfamily (pfam02136). With the increasing availability of cyanobacterial genomes, bioinformatic analysis has revealed the existence of a new family of proteins, homologs to the CTD, the C-terminal domain-like carotenoid proteins (CCPs). Here we purify holo-CCP2 directly from cyanobacteria and establish that it natively binds canthaxanthin (CAN). We use small-angle X-ray scattering (SAXS) to characterize the structure of this carotenoprotein in two distinct oligomeric states. A single carotenoid molecule spans the two CCPs in the dimer. Our analysis with X-ray footprinting-mass spectrometry (XFMS) identifies critical residues for carotenoid binding that likely contribute to the extreme red shift (ca. 80 nm) of the absorption maximum of the carotenoid bound by the CCP2 dimer and a further 10 nm shift in the tetramer form. These data provide the first structural description of carotenoid binding by a protein consisting of only an NTF2 domain.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2011

High Temperature Gas Reactors: Assessment of Applicable Codes and Standards

Current interest expressed by industry in HTGR plants, particularly modular plants with power up to about 600 MW(e) per unit, has prompted NRC to task PNNL with assessing the currently available literature related to codes and standards applicable to HTGR plants, the operating history of past and present HTGR plants, and with evaluating the proposed designs of RPV and associated piping for future plants. Considering these topics in the order they are arranged in the text, first the operational histories of five shut-down and two currently operating HTGR plants are reviewed, leading the authors to conclude that while small, simple prototype HTGR plants operated reliably, some of the larger plants, particularly Fort St. Vrain, had poor availability. Safety and radiological performance of these plants has been considerably better than LWR plants. Petroleum processing plants provide some applicable experience with materials similar to those proposed for HTGR piping and vessels. At least one currently operating plant - HTR-10 - has performed and documented a leak before break analysis that appears to be applicable to proposed future US HTGR designs. Current codes and standards cover some HTGR materials, but not all materials are covered to the high temperatures envisioned for HTGR use. Codes and standards, particularly ASME Codes, are under development for proposed future US HTGR designs. A 'roadmap' document has been prepared for ASME Code development; a new subsection to section III of the ASME Code, ASME BPVC III-5, is scheduled to be published in October 2011. The question of terminology for the cross-duct structure between the RPV and power conversion vessel is discussed, considering the differences in regulatory requirements that apply depending on whether this structure is designated as a 'vessel' or as a 'pipe'. We conclude that designing this component as a 'pipe' is the more appropriate choice, but that the ASME BPVC allows the owner of the facility to select the preferred designation, and that either designation can be acceptable.

02 PETROLEUM↗

DOE OSTI2022

OVERVIEW OF PARTICLE DEPOSITION MODELS FOR SPENT NUCLEAR FUEL STORAGE SYSTEMS

Deposition models were built to evaluate contaminant deposition on spent nuclear fuel (SNF) canisters. The primary contaminant of concern is chloride, which is dispersed in the atmosphere and then deposits onto the canisters. During dry storage, the primary degradation process is likely to be Chloride Induced Stress Corrosion Cracking (CISCC) at the heat-affected zones of the canister welds. It is known that stainless steel canisters are susceptible to CISCC; however, the rate of chloride deposition onto the canisters is poorly known, based on sparse field data from a small number of sites. The models presented in this study could be useful for determining the rate of deposition on the canisters and the likelihood of CISCC to help with SNF canister ageing management. The deposition models were developed with the commercial computational fluid dynamics (CFD) code STAR-CCM+. Various deposition mechanisms were considered and incorporated into the models, and a sensitivity study was conducted to determine the most important mechanisms for deposition within a SNF storage system. The models included both a vertical and horizontal configuration storage system: NAC International’s Modular, Advanced Generation, Nuclear All-purpose STORage System (MAGNASTOR®) and a NUHOMS® horizontal storage module respectively. The resulting canister deposition on the horizontal canister is visually compared with inspection data taken onsite at the Calvert Cliffs Nuclear Power Plant. These models are preliminary, and development of the models will continue. Future validation exercises are currently being planned, including the Canister Deposition Field Demonstration (CDFD) effort funded by U.S. Department of Energy office of Nuclear Energy office of Spent Fuel Waste Science and Technology. The goal of the modeling presented is to demonstrate a potential modeling technique that could be used to plan and inform SNF canister ageing management programs with predictive models for the timing and occurrence of canister CISCC.

Suffield, Sarah R.↗

DOE OSTI2017

Intermediate Temperature Hybrid Fuel Cell System for the Conversion of Natural to Electricity and Liquid Fuels

This goal of this project was to develop a new hybrid fuel cell technology that operates directly on natural gas or biogas to generate electrical energy and to produce ethane or ethylene from methane, the main component of natural gas or biogas, which can be converted to a liquid fuel or high-value chemical using existing process technologies. By taking advantage of the modularity and scalability of fuel cell technology, this combined fuel cell/chemical process technology targets the recovery of stranded natural gas available at the well pad or biogas produced at waste water treatment plants and municipal landfills by converting it to a liquid fuel or chemical. By converting the stranded gas to a liquid fuel or chemical, it can be cost-effectively transported to market thus allowing the stranded natural gas or biogas to be monetized instead of flared, producing CO2, a greenhouse gas, because the volumes produced at these locations are too small to be economically recovered using current gas-to-liquids process technologies.

09 BIOMASS FUELS↗

DOE OSTI2018

Entropy, extremality, euclidean variations, and the equations of motion

We study the Euclidean gravitational path integral computing the Rényi entropy and analyze its behavior under small variations. We argue that, in Einstein gravity, the extremality condition can be understood from the variational principle at the level of the action, without having to solve explicitly the equations of motion. This set-up is then generalized to arbitrary theories of gravity, where we show that the respective entanglement entropy functional needs to be extremized. We also extend this result to all orders in Newton’s constant G N , providing a derivation of quantum extremality. Understanding quantum extremality for mixtures of states provides a generalization of the dual of the boundary modular Hamiltonian which is given by the bulk modular Hamiltonian plus the area operator, evaluated on the so-called modular extremal surface. This gives a bulk prescription for computing the relative entropies to all orders in G N . We also comment on how these ideas can be used to derive an integrated version of the equations of motion, linearized around arbitrary states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Status of the CMS Detector Control System

The Compact Muon Solenoid (CMS) is a CERN multi-purpose experiment that exploits the physics of the Large Hadron Collider (LHC). The Detector Control System (DCS) is responsible for ensuring the safe, correct and efficient operation of the experiment, and has contributed to the recording of high quality physics data. The DCS is programmed to automatically react to the LHC operational mode. CMS sub-detectors bias voltages are set depending on the machine mode and particle beam conditions. An operator provided with a small set of screens supervises the system status summarized from the approximately 6M monitored parameters. Using the experience of nearly two years of operation with beam the DCS automation software has been enhanced to increase the system efficiency by minimizing the time required by sub-detectors to prepare for physics data taking. From the infrastructure point of view the DCS will be subject to extensive modifications in 2012. The current rack mounted control PCs will be replaced by a redundant pair of DELL Blade systems. These blade servers are a high-density modular solution that incorporates servers and networking into a single chassis that provides shared power, cooling and management. This infrastructure modification associated with the migration to blade servers will challenge the DCS software and hardware factorization capabilities. The on-going studies for this migration together with the latest modifications are discussed in the paper.

Bauer, Gerry↗

DOE OSTI2016

Minimizing Experimental Setup Time and Effort at APS beamline 1-ID through Instrumentation Design

Sector 1-ID at the APS accommodates a number of dif-ferent experimental techniques in the same spatial enve-lope of the E-hutch end station. These include high-energy small and wide angle X-ray scattering (SAXS and WAXS), high-energy diffraction microscopy (HEDM, both near and far field modes) and high-energy X-ray tomography. These techniques are frequently combined to allow the users to obtain multimodal data, often attaining 1 μm spatial resolution and <0.05º angular resolution. Furthermore, these techniques are utilized while the sam-ple is thermo-mechanically loaded to mimic real operat-ing conditions. The instrumentation required for each of these techniques and environments has been designed and configured in a modular way with a focus on stability and repeatability between changeovers. This approach allows the end station to be more versatile, capable of collecting multi-modal data in-situ while reducing time and effort typically required for set up and alignment, resulting in more efficient beam time use. Key instrumentation de-sign features and layout of the end station are presented.

Benda, Erika↗

DOE OSTI2012

AFR-100 safety analyses

The Advanced Fast Reactor-100 (AFR-100) is Argonne National Laboratory's 250 MWth metal-fueled modular sodium-cooled pool-type fast reactor concept. [1] A series of accident sequences that focused on the AFR-100's ability to provide protection against reactor damage during low probability accident sequences resulting from multiple equipment failures were examined. Protected and Unprotected Loss of Flow (PLOF and ULOF) and Unprotected Transient Over-Power (UTOP) accidents were simulated using the SAS4A/SASSYS-1 safety analysis code. The large heat capacity of the sodium in the pool-type reactor allows the AFR-100 to absorb large amounts of energy during a PLOF with relatively small temperature increases throughout the system. During a ULOF with a 25-second flow halving time, coolant and cladding temperatures peak around 720 deg. C within the first minute before reactivity feedback effects decrease power to match the flow. Core radial expansion and fuel Doppler provide the necessary feedback during the UTOP to bring the system back to critical before system temperatures exceed allowable limits. Simulation results indicate that adequate ULOF safety margins exist for the AFR-100 design with flow halving times of twenty-five seconds. Significant safety margins are maintained for PLOF accidents as well as UTOP accidents if a rod stop is used. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2026

Directing Assembly of Mesoscale Multi‐Shell Morphologies of DNA Origami Crystals

Nature builds hierarchically ordered materials, such as seashells, wood, and bones, through spatially and temporally regulated growth. Mimicking such a level of control in synthetic systems remains challenging, particularly in achieving multiscale organizations with prescribed nanoscale arrangements and desired material morphologies. In this study, we introduce a DNA-based self-assembly strategy for constructing diverse multi-shell mesoscale morphologies from nanoscale lattices, enabling prescribed structural, and compositional 3D material patterns. Using DNA origami frames as modular monomers, we direct anisotropic epitaxial growth through addressable DNA frame binding motifs and encapsulate nanoparticles (NPs) in desired 3D patterns. Sequential monomer addition under thermodynamically favorable conditions enables shell growth through heterogeneous nucleation while minimizing unwanted homogeneous nucleation. Here, we demonstrate that DNA-encoded addressability enables epitaxial shell growth along specific lattice directions, yielding crystals with multilayered mesoscale organization, including tube-like (sushi roll) and plate-like (macaron) morphologies. Shell-specific NP configurations and compositions are achieved through addressable and differentiated placement of NPs within each shell, as validated by small-angle x-ray scattering and cross-sectional scanning transmission electron microscopy. We further demonstrate addressable NP release and reveal that shells modulate release kinetics. Together, these findings establish a platform for fabricating DNA origami crystals with programmable mesoscale morphologies, nanoscale structure, composition, and transport properties.

3D patterning↗

DOE OSTI2012

A modular architecture for multi-channel external cavity quantum cascade laser-based chemical sensors: a systems approach

A multi-channel laser-based chemical sensor platform is presented, in which a modular architecture allows the exchange of complete sensor channels without disruption to overall operation. Each sensor channel contains custom optical and electronics packages, which can be selected to access laser wavelengths, interaction path lengths and modulation techniques optimal for a given application or mission. Although intended primarily to accommodate mid-infrared (MIR) external cavity quantum cascade lasers (ECQCLs)and astigmatic Herriott cells, channels using visible or near infrared (NIR) lasers or other gas cell architectures can also be used, making this a truly versatile platform. Analog and digital resources have been carefully chosen to facilitate small footprint, rapid spectral scanning, ow-noise signal recovery, failsafe autonomous operation, and in-situ chemometric data analysis, storage and transmission. Results from the demonstration of a two-channel version of this platform are also presented.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2016

Utilizing geothermal heat for hydrothermal liquefaction of algae

The distribution of utilizable geothermal reservoirs in the US is concentrated in areas of low population density. In order to increase the scale of geothermal operations, we proposed to develop a modular biofuel production facility that directly uses geothermal heat. By transforming geothermal heat to chemical potential energy (rather than electricity), the scale of existing or new geothermal operations can be increased and distributed to areas of higher population density. Simultaneously, the economics of producing biocrude oil is improved significantly where geothermal heat is used, instead of natural gas-fired systems for providing heat and power. In the Phase I project, we demonstrated that it was economically feasible to sustainably produce a biofuel by integrating geothermal heat. It was found that, for the best case scenario at a scale of 10T(biomass)/hr, it was possible to produce a biofuel for $0.26/L, as compared to crude oil at $0.3/L (current selling price). Ultimately this demonstrates that this technology can be economically sustainable when integrated with geothermal heat. We also demonstrated that the addition of modular biofuel-production technologies can be more profitable for a geothermal plant operator. For 1000kg/day scale, it was found that it could be 2.5 times more profitable for a geothermal plant operator to sell bio-oil rather than electricity (with a waste source within 20 miles of the processing facility). Furthermore, as the design of the proposed technology recycles significant heat, requiring between 5% and 20% of the total heat load of the biofuel process to be supplied by the geothermal plant, it is feasible for an operator to initially implement the technology at small scale (i.e. less than 100gal/day) with the plans of scaling up operations in the future. Implementing the technology incrementally may minimize initial the investment and financial risk for the operator. Finally, in the Phase I project, we built and tested a hydrothermal system developed at ARI. We tested three different feedstock types, pure algae feed, algae mixed with manure, and algae with in-situ catalysts (molybdenum trioxide), over a range of temperatures and residence times. In terms of oil products, our results (yield, process times and elemental balance) were similar to what was obtained at PNNL. As such our experiments matched well with the techno-economic design (mass throughput specifications), and will thus well inform the Phase II process design. The experimental data obtained on the hydrothermal treatment of algae indicated that the highest recovery of oil occurred at 250°C. This shows that HTL can be carried out 100°C lower than what is currently considered ‘state of the art’, and thus save significant energy savings. Further, it was found that oil-recovered fractions had lower amounts of nitrogen at lower temperatures, indicating that oil produced at 250°C is of higher quality than if we were to produce fuel at 350°C.

09 BIOMASS FUELS↗

DOE OSTI2025

Design and Implementation of Surface Eroding Thermocouples for Stage-One Modular Divertor Integration at the DIII-D Tokamak

The DIII-D has upgraded its upper divertor to a modular system using copper alloy pedestals to alter the divertor geometry without changing the vessel structure. Six new graphite tiles were designed for the shape and volume rise (SVR) divertor. Here, these new SVR tiles facilitated the formation of a poloidal array of 27 surface eroding thermocouples (SETCs) in the upper divertor region. At one location, a specialized recessed SETC, paired with a standard flush SETC, was installed in one of the ceiling tiles to provide comprehensive heat flux measurements, distinguishing between charged and noncharged particle contributions. Upgrades were made to the SETC system in the small-angle slot (SAS) divertor to improve overall performance. These upgrades included optimizing the feedthrough system to double the thermocouple cable capacity and reallocating cables from the SAS area to the SVR divertor. A compact isolation amplifier system with a fixed gain of 41 was employed to improve the signal level and minimize interference. Additionally, two analog-to-analog fiber systems were implemented for transmitting thermocouple signals over a single fiber, significantly reducing both noise levels and costs. The newly installed SETCs in the SVR divertor successfully completed initial commissioning testing. The SETCs captured the in-out asymmetry in the power distribution between the inner and outer strike points and demonstrated the dependency of the heat flux profile on the outer strike point location. During divertor detachment, heat flux mitigation was noted at the outer strike point location, while significant heat flux contributions from neutral particles were measured in the SVR divertor.

Divertor↗

DOE OSTI2022

A Blockchain Based Co-Simulation Framework for Integrating DERs into Wholesale Electricity Markets

As the number of distributed energy resources (DERs) continue to increase across energy-delivery systems, there remains a need for integrating their capabilities into traditional grid operations. In this paper, a blockchain-based solution is proposed to facilitate FERC's Order No. 2222 implementations. The presented use-case enables small-scale DERs to participate in wholesale market operations through DER aggregators, while also enabling local distribution system operators to enforce distribution system constraints in a secure and traceable manner. The presented use case is built around the Unified Testing Platform (UTP) being developed as a part of the Blockchain for Optimized Security and Energy Management (BLOSEM) project. This is a multi-lab effort intended to simplify the deployment of blockchain-powered grid solutions by enabling the integration of simulation tools, and blockchain technologies through the use of system-agnostic interfaces that provide a modular, interoperable, and reusable connectivity layer.

blockchain testing↗

DOE OSTI2022

A Blockchain Based Co-Simulation Framework for Integrating DERs to Wholesale Electricity Markets: Preprint

blockchain testing↗

DOE OSTI2023

Biocatalytic Membranes for Carbon Capture and Utilization

Innovative carbon capture technologies that capture CO 2 from large point sources and directly from air are urgently needed to combat the climate crisis. Likewise, corresponding technologies are needed to convert this captured CO 2 into valuable chemical feedstocks and products that replace current fossil-based materials to close the loop in creating viable pathways for a renewable economy. Biocatalytic membranes that combine high reaction rates and enzyme selectivity with modularity, scalability, and membrane compactness show promise for both CO 2 capture and utilization. This review presents a systematic examination of technologies under development for CO 2 capture and utilization that employ both enzymes and membranes. CO 2 capture membranes are categorized by their mode of action as CO 2 separation membranes, including mixed matrix membranes (MMM) and liquid membranes (LM), or as CO 2 gas–liquid membrane contactors (GLMC). Because they selectively catalyze molecular reactions involving CO 2 , the two main classes of enzymes used for enhancing membrane function are carbonic anhydrase (CA) and formate dehydrogenase (FDH). Small organic molecules designed to mimic CA enzyme active sites are also being developed. CO 2 conversion membranes are described according to membrane functionality, the location of enzymes relative to the membrane, which includes different immobilization strategies, and regeneration methods for cofactors. Parameters crucial for the performance of these hybrid systems are discussed with tabulated examples. Progress and challenges are discussed, and perspectives on future research directions are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Parallel simulation via SPPARKS of on-lattice kinetic and Metropolis Monte Carlo models for materials processing

Abstract SPPARKS is an open-source parallel simulation code for developing and running various kinds of on-lattice Monte Carlo models at the atomic or meso scales. It can be used to study the properties of solid-state materials as well as model their dynamic evolution during processing. The modular nature of the code allows new models and diagnostic computations to be added without modification to its core functionality, including its parallel algorithms. A variety of models for microstructural evolution (grain growth), solid-state diffusion, thin film deposition, and additive manufacturing (AM) processes are included in the code. SPPARKS can also be used to implement grid-based algorithms such as phase field or cellular automata models, to run either in tandem with a Monte Carlo method or independently. For very large systems such as AM applications, the Stitch I/O library is included, which enables only a small portion of a huge system to be resident in memory. In this paper we describe SPPARKS and its parallel algorithms and performance, explain how new Monte Carlo models can be added, and highlight a variety of applications which have been developed within the code.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Numerical evidence for a chiral spin liquid in the XXZ antiferromagnetic Heisenberg model on the kagome lattice at m = 2 3 magnetization

In this work, we perform an exact-diagonalization study of the spin- 1 2 XXZ Heisenberg antiferromagnet on the kagome lattice at finite magnetization m = 2 3 with an emphasis on the X Y point ( J z = 0 ) and in the presence of a small chiral term. Recent analytic work by Kumar et al. [K. Kumar, K. Sun, and E. Fradkin, Phys. Rev. B 90 , 174409 (2014) ] on the same model, using a newly developed flux attachment transformation, predicts a plateau at this value of the magnetization described by a chiral spin liquid (CSL) with a spin Hall conductance of σ x y = 1 2 . Such a state is topological in nature, has a ground-state degeneracy, and exhibits fractional excitations. We analyze the degeneracy structure in the low-energy manifold, identify the candidate topological states, and use them to compute the modular matrices and Chern numbers, all of which strongly agree with expected theoretical behavior for the σ x y = 1 2 CSL. In the limit of zero chirality, we find on most (not all) clusters that the topological invariants are still those of a CSL.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗