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At least 1,333 records · Page 74

An Ensemble Score Filter for Tracking High-Dimensional Nonlinear Dynamical Systems

We propose an ensemble score filter (EnSF) for solving high-dimensional nonlinear filtering problems with superior accuracy. A major drawback of existing filtering methods, e.g., particle filters or ensemble Kalman filters, is the low accuracy in handling high-dimensional and highly nonlinear problems. EnSF attacks this challenge by exploiting the score-based diffusion model, defined in a pseudo-temporal domain, to characterizing the evolution of the filtering density. EnSF stores the information of the recursively updated filtering density function in the score function, in stead of storing the information in a set of finite Monte Carlo samples (used in particle filters and ensemble Kalman filters). Unlike existing diffusion models that train neural networks to approximate the score function, we develop a training-free score estimation that uses mini-batch-based Monte Carlo estimator to directly approximate the score function at any pseudo-spatial-temporal location, which provides sufficient accuracy in solving high-dimensional nonlinear problems as well as saves tremendous amount of time spent on training neural networks. Another essential aspect of EnSF is its analytical update step, gradually incorporating data information into the score function, which is crucial in mitigating the degeneracy issue faced when dealing with very high-dimensional nonlinear filtering problems. High-dimensional Lorenz systems are used to demonstrate the performance of our method. EnSF provides surprisingly impressive performance in reliably tracking extremely high-dimensional Lorenz systems (up to 1,000,000 dimension) with highly nonlinear observation processes, which is a well-known challenging problem for existing filtering methods.

97 MATHEMATICS AND COMPUTING↗

Quality Control Metrics to Assess MoS 2 Sputtered Films for Tribological Applications [Slides]

Easily measured metrics that could assign quantifiable values to coating batches for quality control have started to be developed. High-density is an attribute of quality films. Increased density results in harder, more wear resistant coatings in inert and humid environments. Denser films are more resistant to oxidation from aging, limiting the severity and depth of oxide into the coating. Future work includes using metrics for quality. The next step is to develop in house deposition capabilities to develop process-structure relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scale-up Production of Graphene Monoxide for Next-Generation LIB Anodes (AMMTO Final Report)

COnovate, LLC has developed a patented material called graphene monoxide and demonstrated that its unique chemical and crystal structure enables lithium-ion batteries (LIB) with greater specific capacity, safer and faster charging, and better low temperature performance than the industry standard. The current capability gap with COnovate’s technology is to scale up this new active anode material, developing processing technology to commercially relevant levels. This project will develop the means for progressive scale-up to 100g, 1kg, and 10kg levels, incorporating industrial synthesis and processing technologies, and deliver an industrial procedure/batch record draft for use by potential full-scale manufacturers to develop metric-ton production levels. The project goals of 10kg production and industrial procedure for full-scale production are necessary for COnovate’s customers to adequately evaluate and adopt their technology, and to pursue purchase orders for tons of material. MERF will confirm material analytics and performance in half cell tests during scaling and deliver materials to COnovate for QA/QC testing during the iterative scale up efforts. The final product batches will be delivered to COnovate for battery assembly and lifetime testing.

25 ENERGY STORAGE↗

The 先生 (SENSEI†) Experiment: sub-GeV dark matter searches with skipper-CCD

Skipper-CCDs are pixeled Silicon-based detectors that can perform multiple non-disruptive measurements of the same charge package. Their sub-electron resolution allows the detection of eV energy transfers, such as that expected from ultra-light dark matter interacting with electrons in a Silicon target. SENSEI (Sub-Electron Noise Skipper Experimental Instrument) is the first experiment to use Skipper-CCD for this purpose and to publish world-leading results using this technology. In this talk, we present an overview of the SENSEI experiment and the current status after the successful commissioning of the second batch of science-grade sensors at SNOLAB. We will also discuss the prospects in rare-events searches with skipper-CCDs: from SENSEI’s 100 g detector to OSCURA’s 10 kg array, and more.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Increasing the Fissile Mass Loading of High-Level Waste Glass Canisters to Greater Than 2,500 g/m 3 at the Savannah River Site

To eliminate future fissile mass loading constraints for the Savannah River Site H-Canyon Facility and Liquid Waste system, the Savannah River National Laboratory recommends a repository evaluation of a uranium fissile mass loading in glass at 7,144 g/m 3 in addition to the existing International Atomic Energy Agency safeguards and security limit of 2,500 g/m 3 total plutonium. This recommended increase above the authorized 2,500 g/m 3 fissile mass loading limit is based on concentrations of uranium and plutonium shown to produce an acceptable glass waste form rather than projections of the maximum fissile mass loading in future sludge batches. An authorized fissile mass loading limit greater than 2,500 g/m 3 will increase facility flexibility, reduce the number of high-level waste canisters produced, and potentially avoid an increase in the Department of Energy Environmental Management mission life without compromising safety or glass product quality.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

M-Star ® Software Test and Verification

Savannah River Mission Completion (SRMC) currently manages the risk for retained hydrogen in the Defense Waste Processing Facility (DWPF) vessels by implementing a Retained Hydrogen Program. The current program relies on Sludge Batch (SB) 8 Gas Chromatograph data and on conservative assumptions concerning gas release and retention to determine allowable vessel Quiescent time (Q-time). The authors identified M-Star ® CFD as a software that could simulate processes such as fluid flow, heat transfer, species transport, chemical reactions, particle transport, and retained hydrogen gas release. Preliminary simulation results suggest that more realistic assumptions on gas retention and release may be feasible for the DWPF retained hydrogen program. Because of the desire to use the M-Star ® software to perform analyses that support nuclear safety, SRMC has requested Savannah River National Laboratory (SRNL) to upgrade the software classification level of M-Star ® CFD from level D to level A to perform analyses that support nuclear safety.

08 HYDROGEN↗

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗

From Deposition to Encapsulation: Roll-to-roll manufacturing of organic light emitting devices for lighting (Final Report)

Organic light emitting devices (OLEDs) are promising solid state light sources due to their high efficiency, high color quality and flexible form factors. The key to enable low cost OLED lighting, is to rapidly fabricate thin film organic layers on a continuous flexible roll, called R2R processing. This project aims to investigate the feasibility of mass production of OLED lighting using the R2R process, from deposition to encapsulation. A high efficiency white OLED is fabricated on 10 cm-wide substrate rolls in a pilot R2R tool comprising of two different organic deposition: vacuum thermal evaporation (VTE) and organic vapor phase deposition (OVPD). A high quality encapsulation process to package OLEDs is demonstrated using an atomic layer deposition tool integrated to the R2R system without air exposure. The method to achieve ultrahigh deposition rates required by R2R processing is demonstrated by OVPD. Uniform organic semiconductor thin films grown by OVPD at rates as high as 50 Å/s are achieved. A comprehensive numerical model that is capable of simulating complex, multilayer WOLED structures is developed to provide an alternative to experimental iterations of OLED design and tests. A cost estimate on the R2R production of WOLEDs for lighting is developed. Assuming a WOLED luminance of 10 klm/m 2 , the cost of a WOLED light engine is anticipated to be $\$ 12.5$ /klm. With incremental reduction in material and driver costs and improved luminance, the cost of WOLED lighting can be reduced to $\$ 6.3$ /klm in the near term. These findings suggest OLED lighting can be volume manufactured by R2R vapor deposition methods with much reduced costs compared to current batch processing methods, potentially positioning WOLEDs for use in numerous premium lighting applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Investigation of potential causes of production limiting fouling within SWPF due to mercury solids formation during pH swings within the SWPF process

The Salt Waste Processing Facility (SWPF) goal to investigate the use a high sodium Salt Batch 5 Qualification sample as the radioactive salt solution for mixing tests meant to evaluate the propensity for solids formation between the 5.6 M sodium clarified salt solution (CSS) and scrub solutions (0.05 M HNO 3 and 0.025 M NaOH solutions) during pH changes has been completed at SRNL. The key results and conclusions from this investigation to evaluate the propensity for solids formation between CSS and scrub solutions because of pH fluctuations include the following: None of the 8 test matrices, involving the mixing/titrating of scrub solution with CSS and vice versa, showed any visible evidence for the formation of solids with pH changes. The average turbidity measurements for these 8 tests, excluding test 7, was 21.6 ± 0.4 NTU. This average turbidity value is within 2 sigma of the baseline turbidity value of 20.5 NTU for the CSS only without added scrub solutions. However, only in test 7, which involved the titrating of CSS into dilute nitric acid scrub solution (0.05 M HNO 3 solution), was a small measurable change in the turbidity of the mixture observed at 31.9 ºC. On the other hand, the equivalent test (instantaneous addition of CSS into 0.05 M HNO 3 ) gave an average turbidity measurement value of 21.6 ± 0.6 NTU at a temperature of 24.0 ºC. This difference in turbidity measurement has been attributed to either instrument performance errors or the effect of temperature. It is recommended that these CSS and scrub solution mixing tests be performed with corresponding simulant solutions in a non-radioactive environment. A simulant environment will aid in the full integration of a pH and turbidity meter equipment with the experimental set up. A new detection method, preferable a laser-based method, may be needed in detecting and confirming the precipitation of fine particulates at the right blending times and pH fluctuations in the solution mixtures. On the other hand, the differing free OH concentrations (~2 M in CSS), H + concentrations (0.05 M HNO 3 ) for the titrants and the bulk solutions, may make it almost impossible to observe a neutral pH or a pH in the range of 7-9, where the potential for solids formation is maximized and leads to possible precipitation of minerals like aluminum hydroxides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Investigation of Potential Routes for Titanium and Mercury Concentrations within Salt Waste Processing Facility

Savannah River National Laboratory (SRNL) has been requested by Savannah River Mission Completion (SRMC)/ Salt Waste Processing Facility (SWPF) personnel to investigate the potential routes for titanium and mercury accumulations within the SWPF Flowsheet. The first part of this work examined how various forms of mercury can migrate through the solvent extraction system. This entailed single stage distribution tests, a multi-stage Extraction-Scrub-Strip (ESS) test, and a detailed speciation analysis of several salt batch feed samples.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

JIRIAF: JLAB Integrated Research Infrastructure Acros Facilities

The JIRIAF project aims to combine geographically diverse computing facilities into an integrated science infrastructure. This project starts by dynamically evaluating temporarily unallocated or idled compute resources from multiple providers. These resources are integrated to handle additional workloads without affecting local running jobs. This paper describes our approach to launch best-effort batch tasks which exploit these underutilized resources. Our system measures the real-time behavior of jobs running on a machine and learns to distinguish typical performance from outliers. Unsupervised ML techniques are used to analyze hardware-level performance measures, followed by a real-time cross-correlation analysis to determine which applications cause performance degradation. We then ameliorate bad behavior by throttling these processes. We demonstrate that problematic performance interference can be detected and acted on, which makes it possible to continue to share resources between applications and simultaneously maintain high utilization levels in a computing cluster. We relocate the CLAS12 data processing workflow to a remote data center for a case study, preventing file migration and temporal data persistency.

Lawrence, David↗

Scaled up Process Report – Apparatus and Model

Advanced voloxidation with NO 2 is a proposed process for used nuclear fuel head-end reprocessing scheme that converts UO 2 to higher oxides, and it also converts partitioning volatile fission products into the gas phase, thus facilitating fuel dissolution and actinide recovery. NO 2 voloxidation is being studied on small batches of UO 2 Simfuel, but the real test of process feasibility will be when it is scaled up to work with >100 g of irradiated material. This report discusses the aspects of scale-up that must be considered for NO 2 voloxidation, including development of a stirred reactor to promote agitation of the mixture during processing, online process monitoring, and automation controls. Brief details on parallel efforts are also provided in this report, including (a) demonstration of iodine release from Simfuel made by Spark Plasma Sintering, and (b) development of an order-of-magnitude scale-up to react 100 g of UO 2 Simfuel in a metal reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Technology Development and Integration for Volume Production of High Purity Rare Earth Metals from Phosphate Processing

Under this project and in collaboration with Pacific Northwest National Laboratory (PNNL), Oak Ridge National Laboratory (ORNL), Florida International University (FIU), and Mosaic, the FIPR Institute successfully developed and demonstrated on laboratory batch scale a complete processing technology for production of high-purity rare earth elements (REE) in the form of mixed rare earth oxides (MREO) and rare earth metals (REM) using phosphoric acid sludge (a byproduct from phosphate mining) as the REE feedstock. Based on the research results, a technical research plan has been developed with expanded team members to elevate the technology readiness level (TRL) of the subject technology from 4 to 6 by conducting continuous testing of the processing flowsheet with the ultimate goal of producing about 900 tons per year of REM using the phosphate mining byproduct. Those 900 tons of REM would contain approximately 180 tons of Y, 120 tons of Nd, 50 tons of Gd, 37 tons of Dy, 33 tons of Sm, and 31 tons of Pr, meeting the US demand of roughly 39%, 6%, 42%, 48%, 101% and 7% for these elements, respectively. The advanced technologies for REE separation and purification involves three technology companies: K-Technologies, Inc. would test their continuous-ion-exchange/continuous-ion chromatography technologies on both the REE leachate and solvent extraction concentrate for 4 production of high-purity individual or binary REM. Rare Earth Salts would test their innovative electrochemical technology on the REE leachate or re-dissolved MREO in dilute acid for production of high-purity individual or binary REM. Rare Earth Technologies, Inc. would evaluate their advanced chromatographic separation technology on the dissolved MREO product for production of high-purity individual or binary REM.

36 MATERIALS SCIENCE↗

Continuous Processing of Carbon Foam Products Made from Coal at Atmospheric Pressure

The main goal of the project was to create a continuous manufacturing process for carbon foam that operates at atmospheric pressure and can generate well-formed carbon foam panels and lightweight aggregates. This objective was accomplished and has enabled a platform where carbon foam products can be manufactured at significantly reduced cost and cycle time relative to the conventional high-pressure batch process, which in turn can enable the manufacture of much larger volumes of carbon foam. All these features should enable carbon foam to enter much larger markets and create meaningful demand for U.S. coal. Carbon foam panels and aggregate both consisted of at least 70 weight percent carbon per program requirements (typical was over 90-wt%), and at least 51 weight percent of the carbon was to be coal derived (typical was over 90-wt% carbon was from coal). Analyses regarding life cycle, technoeconomics, and final technological gaps have been documented in separate reports. This final report documents the methods used to attain the main goal and describes the technical results.

01 COAL, LIGNITE, AND PEAT↗

Enabling Entrained-Flow Gasification of Blends of Coal, Biomass and Plastics (Final Report)

This project demonstrated the technical feasibility of gasifying blends of coal, biomass and mixed waste plastics in a high pressure entrained-flow gasifier for production of hydrogen. This was achieved by creating slurries of coal, biomass pyrolysis liquids and liquefied plastic oil. Specific objectives of the project included (1) determining compositions of coal-biomass-plastic mixtures that produce a stable slurry suitable for pumping to high pressure, (2) designing and testing a novel burner to effectively atomize the mixed feedstock slurry in a pressurized gasifier, and (3) acquiring first-of-a-kind performance data for pressurized, oxygen-blown entrained-flow gasification of slurried blends of coal, biomass and plastic. A key focus of the project was preparation of mixtures of coal, biomass and plastic. To facilitate easy pumping to high pressure, slurries were created using (i) bioliquid resulting from a well-established rapid thermal treatment pyrolysis process, (ii) oil produced from waste plastic via an available thermal conversion process, and (iii) ground coal. Lab-scale tests were conducted to evaluate viscosity and stability/propensity for the mixtures to separate over time. Larger batches of the most promising slurry compositions were prepared and subjected to pumping studies. It was found that mixtures containing less than about 40% coal and less than about 30% plastic oil were stable and of low enough viscosity to facilitate pumping to high pressure. A high-performance hot oxygen burner (HOB) was designed and fabricated for use in an existing 1 ton/day pressurized entrained-flow gasifier. Ex-situ testing demonstrated that the HOB provides excellent atomization of the slurries and creates a very uniform and robust flame. Performance of the HOB in the gasifier was exceptional and resulted in better conversion to syngas than any previous generation of burner. Fabricating the HOB for this project was challenging due to the relatively small scale of the gasifier. Performance in larger-scale systems is expected to be even better. Gasification of mixtures of coal, bioliquid and plastic oil proved to be relatively easy. The gasifier was able to be started up, pressurized and transitioned to the blended slurry feedstock with no technical difficulty. Syngas rich in CO and H 2 , with relatively low concentrations of CO 2 , was produced. During startup and at low gasification temperatures, soot formation was observed, as is typical for gasification of petroleum-based feedstocks. No slag buildup was observed under the conditions tested. The project was successful in demonstrating the technical feasibility of the concept. Future development should broaden the range of feedstocks under consideration, more deeply explore performance of the gasifier, and evaluate scale-up and implementation strategies.

08 HYDROGEN↗

Liquefaction of different corn stover fractions assisted by enzyme-biomass deconstruction

Recalcitrant properties of different sources of lignocellulosic biomass represent challenges in materials processing within a biorefinery, as well as enzyme efficient deconstruction to fermentable sugars. Limitations include lignin derived enzyme inhibitors, enzyme inhibition by hydrolysis products, and resistance to mixing due to rheological properties of lignocellulosic particulates at high solids loadings. Consequently, we examined conditions that might be used to achieve liquid slurries (i.e., liquefaction) at solids loadings of 300 g/L before the material enters the biorefinery through a pretreatment step. This work explores enzyme-assisted liquefaction in a fed-batch process using the commercial enzymes Celluclast 1.5L or Ctec-2 at 1FPU/g or 3 FPU/g of dry solids, basis. Corn stover pellets were fed into a 1 L stirred bioreactor containing enzyme solution over a 5-hour period until reaching 30% solids loading (dry wgt / vol basis). After 6, 24 and 96 hours from the start of the run, samples were taken and characterized with respect to their sugar composition, rheology, water absorption and enzyme activity. Slurries with dramatically reduced yield stresses were achieved for corn stover. Yield stresses of 178±7 Pa (3 FPU, Celluclast 1.5L) and 79±6 Pa (3FPU, Ctec-2) were measured for corn stover at 24 hours, compared to 6,000 Pa for samples without enzyme.Yield stress was 155± 29 Pa (3FPU, Ctec-2) and 257 ± 72 Pa (1 FPU, Celluclast 1.5L) for corn cobs at 24 hours.A profile based on 6, 24 and 96h of yield stress measurements and sugar conversion is presented. Enzyme activity is measured and the impact of liquefaction on an integrated processing in a biorefinery operation is discussed.

Gutierrez, Diana↗

Catalytic Upgrading of Ethanol to C8+ Distillate Range Ethers via Guerbet Coupling and Etherification

Guerbet coupling followed by etherification is a two step process for conversion of ethanol into distillate range molecules. This involves first alcohol oligomerization, followed by acid-catalyzed dehydration. As we will show in this presentation, ethanol can be converted to higher linear and α-branched alcohols by C-C coupling reactions (ethanol oligomerization) as well as to high molecular weight esters by C-O coupling reactions with Cu/MgxAlOy (CuHT) catalysts. Alcohols may be converted to ethers via bimolecular dehydration in a subsequent step. We have identified more than 160 number of species in the products including alcohols, esters, aldehydes, ketonces, and olefins. Alcohols range from C4 to C10. Both alcohols and esters follow a Schulz-Flory chain growth model. We show the relationship between the catalyst properties (BET surface area, acid and base site count and Cu loading and synthesis method) and the performance in the reactions. We also show that physical mixtures of CuHT and HT can have similar product selectivity of low loading CuHT catalysts. The selectivity towards diesel fuel precursor compounds (hereafter ‘DFPC’) increased with conversion until reaching a plateau at high ethanol conversion (~70%). Alcohol selectivity follows a Schultz-Flory distribution at all studied conversions, and that adsorbed ethanol-derived species may undergo surface oligomerization into 1-butanol and higher alcohols before desorbing in a chain-growth mechanism. Zeolite catalysts convert the C4+ alcohols into C8+ ethers in both batch and continuous flow reactors. Selectivities of up to 80% to C8+ ethers at around 70% conversion using a single pass continuous flow system are able to be achieved. The final product feedstocks obtained from etherification have been used in technoeconomic (TEA) and lifecycle analysis (LCA), which indicate a reduction in greenhouse gas (GHG) emissions of 50% relative to conventional diesel. These final feedstocks are undergoing engine testing to elucidate the physiochemical properties and will be compared to diesel #2 ASTM standards as a reference and will serve as a basis to improve the final bio-diesel blendstocks from etherification.

Huber, George↗

Catalytic upgrading of ethanol to C8+ distillate range ethers via Guerbet coupling and etherification

In this presentation we describe the catalytic approaches for conversion of ethanol into diesel fuel ethers. This involves first alcohol oligomerization, followed by acid-catalyzed dehydration. As we will show in this presentation, ethanol can be converted to higher linear and α-branched alcohols by C-C coupling reactions (ethanol oligomerization) as well as to high molecular weight esters by C-O coupling reactions with Cu/MgxAlOy (CuHT) catalysts. Alcohols may be converted to ethers via bimolecular dehydration in a subsequent step. We have identified more than 160 number of species in the products including alcohols, esters, aldehydes, ketones, and olefins. Alcohols range from C4 to C10. Both alcohols and esters follow a Schulz-Flory chain growth model. We show the relationship between the catalyst properties (BET surface area, acid and base site count and Cu loading and synthesis method) and the performance in the reactions. We also show that physical mixtures of CuHT and HT can have similar product selectivity of low loading CuHT catalysts. The selectivity towards diesel fuel precursor compounds (hereafter ‘DFPC’) increased with conversion until reaching a plateau at high ethanol conversion (~70%). Alcohol selectivity follows a Schultz-Flory distribution at all studied conversions, and that adsorbed ethanol-derived species may undergo surface oligomerization into 1-butanol and higher alcohols before desorbing in a chain-growth mechanism. Zeolite catalysts convert the C4+ alcohols into C8+ ethers in both batch and continuous flow reactors. Selectivities of up to 80% to C8+ ethers at around 70% conversion using a single pass continuous flow system are achieved. The final product feedstocks obtained from etherification have been used in technoeconomic (TEA) and lifecycle analysis (LCA), which indicate a reduction in greenhouse gas (GHG) emissions of 50% relative to conventional diesel and diesel fuel prices that are lower than biodiesel. These final feedstocks are undergoing engine testing to elucidate the physiochemical properties and compare well to diesel #2 ASTM standards.

Huber, George↗