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At least 1,063 records · Page 59

Development and Scale-Up of Copper-Based Chemical Looping with Oxygen Uncoupling

The University of Utah has been researching chemical looping with oxygen uncoupling of coal since 2007, focusing on copper-based carriers and a system configuration based on two interconnected circulating fluidized bed reactors. R&D has combined fundamental, lab-scale systems with operation of CLOU reactor systems at various scales and computational simulations for performance evaluation and reactor scale-up. Development has progressed from small lab scale through bench scale with a 10 kW dual bed research reactor to semi-pilot scale with a recently-inaugurated 220 kW chemical looping combustion process development unit. One of the challenges of scaling up copper-based CLOU technology is acquiring enough oxygen carrier material to support operation in larger reactor systems. The UofU CLC PDU, for example, requires 150-200 kg of inventory, so the oxygen carrier must be readily available in large quantities at comparatively low cost. Because no supplier capable of delivering 1+ tons of copper-based oxygen carrier material could be identified, an inexpensive oxygen carrier material was developed in-house and the carrier production process was scaled to produce large quantities of material sufficient for the CLC PDU. This presentation describes development of the CLOU process at the University of Utah, including evaluation of fundamental processes key to performance of CLOU, modeling and scale-up of the process, large-scale production of copper based oxygen carrier material and experience to date with the world’s largest dedicated CLOU reactor.

Whitty, Kevin J.↗

A Case Study of Multimodal, Multi-institutional Data Management for the Combinatorial Materials Science Community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially true for combinatorial materials science, where advancements in automation of experimental workflows have produced datasets that are often too large and too complex for human reasoning. The data management challenge is further compounded by the multimodal and multi-institutional nature of these datasets, as they tend to be distributed across multiple institutions and can vary substantially in format, size, and content. Furthermore, modern materials engineering requires the tuning of not only composition but also of phase and microstructure to elucidate processing–structure–property–performance relationships. To adequately map a materials design space from such datasets, an ideal materials data infrastructure would contain data and metadata describing (i) synthesis and processing conditions, (ii) characterization results, and (iii) property and performance measurements. In this work, we present a case study for the low-barrier development of such a dashboard that enables standardized organization, analysis, and visualization of a large data lake consisting of combinatorial datasets of synthesis and processing conditions, X-ray diffraction patterns, and materials property measurements generated at several different institutions. While this dashboard was developed specifically for data-driven thermoelectric materials discovery, we envision the adaptation of this prototype to other materials applications, and, more ambitiously, future integration into an all-encompassing materials data management infrastructure.

36 MATERIALS SCIENCE↗

Electroplating Zr on U-Mo Foils: Process Qualification Report

Fuel Fabrication identified electroplating of zirconium onto the U-Mo fuel low enriched fuel for high performance reactors as an alternative technology. The Process Qualification was performed under the Process Qualification Plan for Fabrication of MP-1 Zirconium Electroplated Foils, Pacific Northwest National Laboratory (PNNL), 67075-PQP-0001. On December 14, 2016 PNNL was authorized to begin qualification plating runs effective January 2017 by the Fuel Fabrication Pillar. PNNL began electroplating of the BWX Technologies Nuclear Operation Group provided qualification bare foils. Receipt inspection of foils identified numerous issues with the surface quality of the foils. Zirconium Electroplating of the 12 thick and 12 thin foils was completed in March 2017. This report summarizes the results of qualification plating runs and provides the documentation necessary to qualify the electroplating process and authorize PNNL to begin plating of the MP-1 foils. Prior to plating of the MP-1 foils, PNNL will be plating demonstration low enriched uranium (LEU).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Optimizing the Costs of Solid Sorbent-Based CO 2 Capture Process Through Heat Integration

The focus of this project was the ADAsorb™ CO 2 Capture Process, a temperature-swing adsorption process that incorporates a three-stage fluidized bed as the adsorber and a single-stage fluidized bed as the regenerator. ADAsorb™ system was designed, fabricated, and tested under DOE award DEFE0004343. Two amine-based sorbents were evaluated in conjunction with the ADAsorb™ process: “BN”, an ion-exchange resin; and “OJ”, a metal organic framework (MOF) sorbent. Two cross heat exchanger designs were evaluated for use between the adsorber and regenerator: moving bed and fluidized bed. The fluidized bed approach was rejected fairly early in the project because the additional electrical load to power blowers or fans to overcome the pressure drop required for fluidization was estimated to be nominally three times the electrical power that could be generated from the steam saved through the use of the cross heat exchanger. The Energy Research Center at Lehigh University built and utilized a process model of the ADAsorb™ capture process and integrated this model into an existing model of a supercritical PC power plant. The Lehigh models verified that, for the ADAsorb™ system, the largest contributor to parasitic power was lost electrical generation, which was primarily electric power which the host plant could not generate due to the extraction of low pressure (LP) steam for sorbent heating, followed by power for the CO 2 compressor and the blower or fan power required to fluidize the adsorber and regenerator. Sorbent characteristics such as the impacts of moisture uptake, optimized adsorption and regeneration temperature, and sensitivity to changes in pressure were also included in the modeling study. Results indicate that sorbents which adsorb more than 1-2% moisture by weight are unlikely to be cost competitive unless they have an extremely high CO 2 working capacity that well exceeds 15% by weight. Modeling also revealed that reductions in adsorber pressure drop could negatively affect the CO 2 adsorption characteristics for sorbents with certain isobar adsorption characteristics like sorbent BN. Thus, reductions in pressure drop do not provide the efficiency benefits expected. A techno-economic assessment conducted during the project revealed that without heat integration, the a metal organic framework (MOF) sorbent used in conjunction with the ADAsorb™ process provided the opportunity for improved performance over the benchmark MEA process. While the addition of a cross heat exchanger and heat integration was found to significantly improve net unit heat rate, the additional equipment costs required to realize these improvements almost always outweighed the improvement in performance. The exception to this was for a supported amine sorbent and the addition of a moving bed cross heat exchanger alone or in conjunction with waste heat from the compressor used for supplemental regenerator heating. Perhaps one of the most important points to be drawn from the work conducted during this project is the significant influence of sorbent characteristics alone on the projected COE and LCOE associated with the ADAsorb™ process, and the implications associated with future improvements to solid sorbent CO 2 capture. The results from this project suggest that solid sorbent CO 2 capture will continue to see performance gains and lower system costs as further sorbent improvements are realized.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Raman Lidar Profiles Best Estimate Value-Added Product Technical Report

The ARM Raman lidars are semi-autonomous ground-based systems that transmit at a wavelength of 355 nm with 300 mJ, ~5 ns pulses, and a pulse repetition frequency of 30Hz. Signals from the various detection channels are processed to produce time- and height-resolved estimates of several geophysical quantities, such as water vapor mixing ratio, relative humidity, aerosol scattering ratio, backscatter, optical depth, extinction, and depolarization ratio. Data processing is currently handled by a suite of six value-added product (VAP) processes. Collectively, these processes are known as the Raman Lidar Profiles VAP (RLPROF). The top-level best-estimate (BE) VAP process was introduced in order to bring together the most relevant information from the intermediate-level VAPs. As such, the BE process represents the final stage in data processing for the Raman lidar. Its principal function is to extract the primary variables from each of the intermediate-level VAPs, perform additional quality control, and combine all of this information into a single output file for the end-user. The focus of this document is to describe the processing performed by the BE VAP process.

54 ENVIRONMENTAL SCIENCES↗

Solution processed metal oxide thin film hole transport layers for high performance organic solar cells

A method for the application of solution processed metal oxide hole transport layers in organic photovoltaic devices and related organic electronics devices is disclosed. The metal oxide may be derived from a metal-organic precursor enabling solution processing of an amorphous, p-type metal oxide. An organic photovoltaic device having solution processed, metal oxide, thin-film hole transport layer.

14 SOLAR ENERGY↗

Laser scanner data processing and 3D modeling using a free and open source software

The laser scanning is a technology that allows in a short time to run the relief geometric objects with a high level of detail and completeness, based on the signal emitted by the laser and the corresponding return signal. When the incident laser radiation hits the object to detect, then the radiation is reflected. The purpose is to build a three-dimensional digital model that allows to reconstruct the reality of the object and to conduct studies regarding the design, restoration and/or conservation. When the laser scanner is equipped with a digital camera, the result of the measurement process is a set of points in XYZ coordinates showing a high density and accuracy with radiometric and RGB tones. In this case, the set of measured points is called “point cloud” and allows the reconstruction of the Digital Surface Model. Even the post-processing is usually performed by closed source software, which is characterized by Copyright restricting the free use, free and open source software can increase the performance by far. Indeed, this latter can be freely used providing the possibility to display and even custom the source code. The experience started at the Faculty of Engineering in Catania is aimed at finding a valuable free and open source tool, MeshLab (Italian Software for data processing), to be compared with a reference closed source software for data processing, i.e. RapidForm. In this work, we compare the results obtained with MeshLab and Rapidform through the planning of the survey and the acquisition of the point cloud of a morphologically complex statue.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Detection of Critical Surface Features in PTLs and GDLs for Improved Device Performance and Manufacturing Reliability

High points, or features that protrude above the surface of the material, on porous transport layers (PTLs) and gas diffusion layers (GDLs) can be critical features that may affect the manufacturing process and the performance of the device containing the feature. High points on PTLs and GDLs may stress the membrane of a polymer electrolyte membrane (PEM) during lamination and cell operation of a PEM electrolyzer or fuel cell. Additionally, high points on GDLs may impact the reliability of the manufacturing process. Thus, understanding these critical features and developing procedures to detect them are a key part of developing quality control techniques for PTLs and GDLs. This work evaluates the effectiveness of the Keyence VR6200 benchtop-scale structured light optical profilometer for detection of surface protrusions on PTLs and GDLs. Standard testing procedures for detecting and measuring high points were created for use on both material types. These procedures were evaluated using Gage Repeatability and Reproducibility (Gage R&R), where the repeatability, reproducibility, and effectiveness of the system to detect and measure high points were quantified. We have shown with high statistical power that the system is very effective in detection and measurement of high points, with Gage R&R contributions measured to be 2.2% and 3.6% for PTLs and GDLs, respectively.

36 MATERIALS SCIENCE↗

Numerical modeling of heat transfer in molten silicon during directional solidification process

Numerical investigation is performed for some of the thermal and fluid flow properties of silicon melt during directional solidification by numerical modeling. Dimensionless numbers are extremely useful to understand the heat and mass transfer of fluid flow on Si melt and control the flow patterns during crystal growth processes. The average grain size of whole crystal would increase when the melt flow is laminar. In the silicon growth process, the melt flow is mainly driven by the buoyancy force resulting from the horizontal temperature gradient. The thermal and flow pattern influences the quality of the crystal through the convective heat and mass transport. The computations are carried out in a 2D axisymmetric model using the finite-element technique. The buoyancy effect is observed in the melt domain for a constant Rayleigh number and for different Prandtl numbers. The convective heat flux and Reynolds numbers are studied in the five parallel horizontal cross section of melt silicon region. And also, velocity field is simulated for whole melt domain with limited thermal boundaries. The results indicate that buoyancy forces have a dramatic effect on the most of melt region except central part.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Observations and Lessons Learned from Testing of the Hanford Waste Treatment Plant Standard High Solids Vessel Design - 18635

The Hanford Waste Treatment and Immobilization Plant (WTP) recently completed qualification testing of the mixing system for the standard high solids vessel design the U.S. Department of Energy (DOE) proposed to replace several vessels in the design of the plant Pretreatment Facility. Testing was split into two phases. The first phase exercised the pulse jet mixer control system to ensure that the control software could accommodate fluids across the complete range of expected densities and viscosities within the vessel for all operational modes. The second phase of testing was focused on the mixing performance of the vessel, specifically, whether mixing was adequate to support the transfer, de-inventory, throughput, and sampling functions of the vessel. Key observations and lessons learned from testing include: - Successful transfer of waste within and beyond the design basis slurry solids concentration; - Successful resuspension and transfer of large, heavy particles; - Effective performance of multi-level bubblers for process control and monitoring; - Effective controls performance; - Reduction of sparger flowrate from nominal design flow; - Liquid blending within about 15 minutes; - Insights into sample representativeness and uniformity of transfers to inform process control strategies. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Signal Processing Based Method for Real-Time Anomaly Detection in High-Performance Computing

Performance anomalies can manifest as irregular execution times or abnormal execution events for many reasons, including network congestion and resource contention. Detecting such anomalies in real-time by analyzing the details of performance traces at scale is impractical due to the sheer volume of data High-Performance Computing (HPC) applications produce. In this paper, we propose formulating HPC performance anomaly detection as a signal-processing problem where anomalies can be treated as noise. We evaluate our proposed method in comparison with two other commonly used anomaly detection techniques of varying complexity based on their detection accuracy and scalability. Since real-time in-situ anomaly detection at a large scale requires lightweight methods that can handle a large volume of streaming data, we find that our proposed method provides the best trade-off. We then implement the proposed method in Chimbuko, the first online, distributed, and scalable workflow-level performance trace analysis framework. We compare our proposed signal-based anomaly detection algorithm with two other methods using a function of their accuracy, F1 score, and detection overhead. Our experiments demonstrate that our proposed approach achieves a 99% improvement for the benchmark datasets and a 93% improvement with Chimbuko traces.

99 GENERAL AND MISCELLANEOUS↗

Report on Characterization and Processing of MDD Powder

Uranium oxide powers most civilian nuclear reactors worldwide. A large infrastructure based on a well-established technology is in place to support this strategic component of the energy industry. Because uranium oxide fuels are used so ubiquitously, it is expected that ceramic fuel pellets will continue to be used. A better understanding of the properties of the starting materials, the processing methods used to fabricate fuel pellets and how the properties of pellets change in service, are important aspects being studied via experiments, models and simulations. A close integration of these approaches is essential if we are to find new ways to optimize both the fuel composition and structure for the purpose of improving performance, e.g., designed microstructures, reducing process losses, e.g. by net shape sintering, and enabling reprocessing of used fuel; e.g., incorporation of transuranics. Ceramic oxide fuel pellets are typically cold pressed and sintered from a powder feedstock. Consequently, a complete understanding of pellet fabrication requires a thorough knowledge of the process from powder synthesis through quality control and acceptance. In this study, uranium oxide powder synthesized by Modified Direct Denitration (MDD) is evaluated. Use of powders synthesized by novel, simplified approaches such as MDD are both a challenge and an opportunity. The MDD synthesis process offers an opportunity to simplify the fabrication process potentially reducing process losses. MDD also provides a simple path to incorporate transuranics from used fuel reprocessing with minimal handling. The challenge is to demonstrate and ultimately prove the reliability and reproducibility of simplified processing with the performance of fuel pellets experiencing in-pile service. This report summarizes a processing study of uranium oxide pellets made from MDD uranium oxide.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Exploiting electricity market dynamics using flexible electrolysis units for retrofitting methanol synthesis

Here we investigate the economic viability of integrating flexible electrolysis units to produce hydrogen in methanol synthesis processes. Specifically, we investigate whether this approach can help reduce methanol production costs by strategically exploiting dynamics of electricity markets. Our study integrates high-fidelity process simulations, optimization tools, and microkinetic modeling (informed by density functional theory) to conduct detailed techno-economic analyses and to compare performance against traditional processes that use hydrogen produced via steam-methane reforming (SMR). We also use this approach to estimate the levelized cost of hydrogen (LCOH) as a function of time-varying electricity prices (from day-ahead and real-time prices) and of key techno-economic parameters. Our results show that the proposed electrification framework is cost-competitive under certain electricity market conditions. Specifically, we find that, when the electrolysis system is operated in flexible mode (and can respond to dynamics of electricity markets), the associated electricity cost nearly collapses to zero. Conversely, when the unit is not flexible (and cannot respond to markets), the electricity cost comprises 60% of the total cost. Our results also reveal that the LCOH of the flexible electrolysis system participating in real-time electricity markets is 31% lower than the LCOH obtained from SMR. Overall, this indicates that exploiting the dynamics of electricity markets can make hydrogen production cost-competitive and this can lead to viable alternatives to electrify methanol production and other hydrogen-based processes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Development and Validation of MALAMUTE model for Electric Field Assisted Sintering of Structural Materials

Fusion power plant designs feature extreme material performance requirements for structural material candidates. In addition to conventional alloys, more advanced composites and oxide dispersion strengthened (ODS) alloys are being explored, however, achieving the desired microstructures to maximize performance using traditional manufacturing methods can be challenging. The advanced manufacturing (AM) electric field-assisted sintering (EFAS) technique offers improved control over the final microstructure through higher heating and cooling rates and moderate pressures. Modeling and simulation tools show promise in elucidating the process-structure-property-performance (PSPP) correlation for AM-produced parts, including the EFAS process. An inherently multiscale process, the EFAS technique aligns well with the multiscale modeling capability of the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE)[cite]. We present here an electro-thermo-mechanical approach to modeling the EFAS process using the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) code. Prediction of the field and gradient distributions across the EFAS tooling is required to accurately describe the conditions for the lower-scale microstructural evolution models. In this work we present the MALAMUTE model developed to predict the electrical potential, temperature, and mechanical stress distribution across the EFAS graphite tooling and part at the larger engineering-scale. Validation of the MALAMUTE engineering-scale model is completed using data from experimental densification and pre-densified runs of iron powder via EFAS at 1000oC. These runs were conducted using a Thermal Technology DCS-5 EFAS system. Data collected during the experiment runs include the direct current (DC) supplied to the graphite tooling, the temperature of the graphite tooling as measured with a pyrometer, and the force applied to the top of the graphite tooling stack, and the data were recorded every 10 seconds. Our validation approach used the current and force data from the EFAS run as boundary condition inputs to the MAMALUTE simulation; the temperature data were used to evaluate the MALAMUTE EFAS model prediction. Results of the MALAMUTE simulations are employed to connect the external pyrometer temperature measurement to the temperature profile across the part undergoing consolidation. We investigate the impact of material property variation and mesh deformation on the temperature profile as predicted by MALAMUTE. We conclude by highlighting projects where the MALAMUTE EFAS modeling and simulation capabilities will be used to assist experimental design.

36 - MATERIALS SCIENCE↗

The Effect of Grit on Frictional Heating During Oblique Impacts with PBX 9501

Technicians working at the Pantex Plant routinely perform assembly/disassembly operations on weapons containing plastic-bonded explosives (PBXs). With high explosives (HE) operations comes the potential for high consequence accidents. As a result, a process for hazard analysis has been developed within the DOE-NNSA complex to identify and prevent HE-related accidents. Part of this process is to perform research to support or reject the safety basis upon which plant operations are authorized. Understanding the physics of HE response to a variety of mechanical and thermal insults is valuable to this process to: 1) assess risk probability to rank scenarios for the purpose of focusing resources to maximize benefit; 2) define screening thresholds to minimize risk for when an accident does occur; and 3) to develop engineered controls and administrative strategies to mitigate consequences when an accident occurs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Novel and effective surface passivation for high efficiency n- and p-type Silicon solar cell

The project objective was to develop a novel Si surface passivation method using chalcogens, sulfur (S) and/or selenium (Se), as passivating elements, to withstand industry-standard high temperature contacting and metallization schemes for p-type Si based passivated emitter and rear contact (p-PERC) solar cells. The back surface passivation of PERC cells has been improved drastically with the invention and successful application of an Al 2 O 3 passivation layer. However, the front n + diffused junction surface is still poorly passivated by the standard amorphous silicon nitride (SiNx) anti-reflection coating (ARC) layer. This project sought to address the passivation challenges of both front n+ emitter and undiffused p-Si back surface. Improved p-PERC solar cell performance with open circuit voltage (V OC ) > 680 mV and efficiency of 22% were targeted to validate superior defect passivation properties as compared to standard SiO 2 / Al 2 O 3 passivation. During this project, we systematically investigated process-structure-properties-performance relationships of this novel advanced defect passivation approach. The S/Se passivation was carried out by reacting industrial Czochralski (Cz) Si wafers in H 2 S and H 2 Se gases in a chemical vapor deposition (CVD) reactor at temperatures up to 700°C. After an exhaustive optimization of the process parameters (temperature, time, and gas concentration), we established an optimized process and demonstrated extremely low surface recombination velocities (SRVs) of 1.5 cm/s and 8 cm/s on n-type and p-type Si, respectively, by S-passivation. In-depth surface and interface characterization were performed using soft x-ray and photoelectron spectroscopies (XPS, UPS, XES), combined with capacitance-voltage-frequency (C-V-f) measurements, to decipher the surface chemical/electronic structure and interface defect state densities. These measurements provided critical understanding of the defect passivation mechanism and elucidated the presence of surface S-Si bonds, a reduction of surface dipoles, and low interface state densities (D it ) < 10 11 cm -2 ev -1 . We also found that the Se-passivation is inferior to the S-passivation (by at least one order of magnitude in SRV). Application of the optimized S-passivation to the n+ diffused emitter surface led to a low surface recombination current density, J0 ≈ 40 fA/cm 2 (~ 1/4 of the industry-standard SiNx-passivation), and high implied V OC (686 mV) in p-PERC solar cell structures. The S-passivation process also was found to improve the bulk quality of the p-type Si, better than the SiO 2 or Al 2 O 3 passivation processes. After successful demonstration of efficient passivation of Si surface defects by S, we extensively studied the air, thermal, and illumination stability of the passivation structure. S-passivation itself degrades in air due to competing reactions with moisture and oxygen to form oxides, which can be eliminated by a SiNx capping layer (also acting as a anti-reflective coating). After SiNx process optimization, we demonstrated illumination and thermally stable S-passivation with SRV < 5 cm/s and J 0 < 80 fA/cm 2 . These enhancements in Si passivation, incorporated into p-PERC cells, achieved an efficiency of 19.93% with V OC = 649 mV, using manufacturing metallization and contacting schemes. The low cell performance (cell V OC is much less than the implied V OC = 686 mV, anticipated from surface passivation) was identified due to degradation of S-passivation during the metal firing step (out-diffusion of S from the Si interface to the SiNx surface). The S-passivation of Si surfaces shows significant promise with excellent passivation quality, essential for high performance (high V OC , high efficiency) solar cells. Integration of this innovative defect passivation into devices, however, demands further development of the capping layer, low temperature (<700°C) metallization process, and/or engineering of advanced device structures. Surface passivation-dominated advanced Si solar cells, such as tunnel oxide passivated contacts and Si heterojunctions, are increasingly of interest due to their high-performance potential and will have a growing photovoltaic market share in the near future.

14 SOLAR ENERGY↗

Macroscale Superlubricity Induced by MXene/MoS 2 Nanocomposites on Rough Steel Surfaces under High Contact Stresses

Toward the goal of achieving superlubricity, or near-zero friction, in industrially relevant material systems, solution-processed multilayer Ti 3 C 2 T x -MoS 2 blends are spray-coated onto rough 52100-grade steel surfaces as a solid lubricant. The tribological performance was assessed in a ball-on-disk configuration in a unidirectional sliding mode. The test results indicate that Ti 3 C 2 T x -MoS 2 nanocomposites led to superlubricious states, which has hitherto been unreported for both individual pristine materials, MoS 2 and Ti 3 C 2 T x , under macroscale sliding conditions, indicating a synergistic mechanism enabling the superlative performance. Furthermore, the processing, structure, and property correlation were studied to understand the underlying phenomena. Raman spectroscopy, scanning electron microscopy, and transmission electron microscopy revealed the formation of an in situ robust tribolayer that was responsible for the performance at high contact pressures (>1.1 GPa) and sliding speeds (0.1 m/s). This report presents the lowest friction obtained by either MoS 2 or MXene or any combination of the two so far.

36 MATERIALS SCIENCE↗