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DOE OSTI2022

Electrochemical Ammonia Compression

An electrochemical (EC) compressor is a solid-state compression device. For decades, researchers have been studying EC compressors for applications for a variety of energy systems. As the world transitions away from fossil fuel energy sources, EC compression emerges as a promising technique for energy storage, specifically energy stored in the form of pressurized ammonia. Ammonia is also a commonly used refrigerant. The present studies examine the viability of EC compression for ammonia storage and refrigeration. EC ammonia compression increases the concentration of an ammonia-hydrogen mixture via the input of electrical energy and a series of chemical reactions. A polymer electrolyte membrane separates the low-concentration side from the high-concentration side of the device. On the low-pressure (anode) side hydrogen atoms oxidize and react with ammonia molecules, forming positively charge ammonium ions. The ions traverse the membrane electrolytically. The ammonium ions are reduced and revert back to hydrogen and ammonia upon reaching the high-pressure (cathode). An external circuit provides the current needed to sustain the reactions. In this project, we studied the performance of the ammonia EC compressor under a variety of different conditions. We replicated preliminary data and using a small cell with 5 cm2 of active area. We demonstrated the operation of larger cells with 100 cm2 of active area. Further, we used a commercially available hydrogen EC compressor stack to analyze the scaled-up compressor performance. While previous experiments examined only the transient EC compressor performance, we developed test facilities that allowed the compressor to reach steady state. We analyzed the effects of pressure and current on the EC compressor performance. We measured the flow rates of gas leaving the compressors and analyzed the composition using gas chromatography. We tested methods of separating ammonia from the effluent vapor, which contained hydrogen and water vapor. We found that back diffusion adversely affected the performance, especially when we maintained high pressure lifts.

25 ENERGY STORAGE↗

DOE OSTI2020

Atomic-Scale Structural Mapping of Active Sites in Monolayer PGM-Free Catalysts by Low-Voltage 4D-STEM

Two-dimensional (2D) materials have attracted a large amount of attention in both basic and applied fields, and scanning transmission electron microscopy (STEM) is often uniquely well-suited for characterizing the atomic-scale structure of these materials [1-4]. As a result, STEM is poised to significantly impact progress on platinum group metal (PGM)-free catalysts, which are currently under intense development to enable low-cost, commercially viable hydrogen fuel cells [5]. While recent advancements have resulted in fuel cell performance comparable to Pt catalysts by some measures [6], cell durability remains a significant challenge, limiting practical applications [7]. Catalytically active sites in PGM-free materials are proposed to be FeN4 complexes embedded in a graphene lattice (Fig. 1b) within layered or other larger materials, but this is still under debate largely due to the range of potential actives sites predicted by computational methods and lack of methods for directly validating these models [5]. Fundamental insights into the atomic structure and resulting degradation pathways of proposed active sites are therefore needed to fully understand and control cell performance and durability [6].2D materials typically make ideal samples for STEM, but those within PGM-free catalysts present additional challenges since these materials are often defect-rich, with a high density of edges, dopant atoms, etc., which significantly increase susceptibility to beam damage at standard operating voltages. This makes analysis of potential FeN4 active sites particularly challenging, since a large proportion of Fe exists at edge sites where beam-induced atomic displacements can prohibit high-resolution structural characterization [6]. Conventional dark-field imaging compounds this problem by producing less signal for a given dose and being less sensitive to light elements than dose-efficient phase contrast imaging techniques such as those enabled by four-dimensional (4D)-STEM [8-10] (Fig. 1a). Consequently, active site structural analysis is often left to methods such as low-resolution imaging combined with quantum chemical calculations [6], which hinders accurate determination of reaction and degradation mechanisms.Here, we demonstrate direct atomic-scale structural mapping of FeN4 sites by performing low-voltage 4D-STEM on a model PGM-free catalyst system with many exposed monolayer regions. To accomplish this, we pair a 30 keV aberration-corrected probe with a fast pixelated detector that has optimal performance at low beam voltages [11]. This enables us to simultaneously image light and heavy elements with high signal-to-noise by center-of-mass analysis (Fig. 1c) while minimizing beam-induced atomic displacements at sensitive sites. The monolayer nature of these materials additionally allows for experimental validation by direct comparison with multislice simulations [12] of model structures (Fig. 1d-e). This work demonstrates how low-voltage 4D-STEM will provide new insights into the atomic-scale structure and degradation mechanisms of active sites in PGM-free catalysts, facilitating the development of low-cost hydrogen fuel cells and other energy conversion technologies in the future [13].

Zachman, Michael↗

DOE OSTI2019

Progress in disruption prevention for ITER

Key plasma physics and real-time control elements needed for robustly stable operation of high fusion power discharges in ITER have been shown in recent research worldwide. Recent analysis has identified the current density profile as the main drive for disruptive instabilities in discharges simulating ITER's baseline scenario with high and low external torque. Ongoing development of model-based profile control and active control of magnetohydrodynamic instabilities is improving the stability of multiple scenarios. Significant advances have been made toward real-time physics-based prediction of instabilities, including path-oriented analysis, active sensing, and machine learning techniques for prediction that are beginning to go beyond simple disruption mitigation trigger applications. Active intervention adds to prevention of disruptions, including forced rotation of magnetic islands to prevent wall locking, and localized heating/current drive to shrink the islands. Stable discharge rampdowns have been achieved with the fastest ITER-like scaled current ramp rates, while maintaining an X-point configuration. Moreover, these elements are being integrated into stable operating scenarios and new event-handling systems for off-normal events in order to develop the physics basis and techniques for robust control in ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Accelerating the Lagrangian Particle Tracking in Hydrologic Modeling to Continental-Scale

Unprecedented climate change and anthropogenic activities have induced increasing ecohydrological problems, which have motivated the development of large-scale modeling for solutions. Water age/quality is as important as water quantity for understanding the water cycle. However, current scientific progress in tracking water parcels at large-scale with high spatiotemporal resolutions is far behind that in water balance/quantity owing to the lack of powerful tools. EcoSLIM is a particle tracking model that works with the hydrologic model ParFlow-CLM, which couples surface-subsurface hydrology with land surface processes. Here, we demonstrate a parallel framework to accelerate EcoSLIM to continental-scale on a distributed, multi-GPU platform with CUDA-Aware MPI. In tests from catchment-, to regional-, and then to continental-scale using 25-million to 1.6-billion particles, EcoSLIM shows significant speedup and excellent parallel performance. The parallel framework is portable to atmospheric and oceanic particle tracking models, where parallelization is inadequate and a standard parallel framework is absent. Parallelized EcoSLIM is a promising tool to accelerate our understanding of the terrestrial water cycle and the upscaling of subsurface hydrology to Earth system models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Instrumentation Development for Transient Testing in TREAT

Development of nuclear fuels requires experimentation and modeling for behavior during transient power and cooling conditions. The Transient Reactor Test facility (TREAT) will provide unique capability in the U.S. to perform controlled experimentation of such conditions in a nuclear environment. To support experiment objectives and provide validation data for modeling and simulation tools, experiment instrumentation plays a critical role in monitoring test specimen behavior (temperature, dimensional changes, relocation, microstructural evolution, etc.) and specimen boundary conditions (thermal, mechanical, nuclear) at various length and time scales with the ultimate goal of reducing uncertainties in experiment conditions. This summary presents an overview of current instrument development objectives and progress for TREAT experiments with emphasis on near-term activities to support Reactivity Initiated Accident (RIA) experiments in LWR systems. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Increasing Iridium Oxide Activity for the Oxygen Evolution Reaction with Hafnium Modification

Synthesis and implementation of highly active, stable, and affordable electrocatalysts for the oxygen evolution reaction (OER) is a major challenge in developing energy efficient and economically viable energy conversion devices such as electrolyzers, rechargeable metal-air batteries, and regenerative fuel cells. The current benchmark electrocatalyst for OER is based on iridium oxide (IrO x ) due to its superior performance and excellent stability. However, large scale applications using IrO x are impractical due to its low abundance and high cost. In this work, we report a highly active hafnium-modified iridium oxide (IrHf x O y ) electrocatalyst for OER. The IrHf x O y electrocatalyst demonstrated ten times higher activity in alkaline conditions (pH = 11) and four times higher activity in acid conditions (pH = 1) than a IrO x electrocatalyst. The highest intrinsic mass activity of the IrHf x O y catalyst in acid conditions was calculated as 6950 A gIrO x -1 at an overpotential (η) of 0.3 V. Combined studies utilizing operando surface enhanced Raman spectroscopy (SERS) and DFT calculations revealed that the active sites for OER are the Ir-O species for both IrO x and IrHf x O y catalysts. The presence of Hf sites leads to more negative charge states on nearby O sites, and shortening the bond lengths of Ir-O, and lowering free energies for OER intermediates to accelerate the OER process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Vectoring into Potential Blind Geothermal Systems in the Granite Springs Valley Area, Western Nevada: Application of the Play Fairway Analysis at Multiple Scales

The Great Basin region of the western USA is capable of generating much greater amounts of geothermal energy than currently produced. Most geothermal resources in this region are blind, and thus the favorable characteristics for geothermal activity must be synthesized and methodologies developed to discover new commercial-grade systems. The geothermal play fairway concept involves integration of multiple parameters indicative of geothermal activity as a means of identifying promising areas for new development. In the Nevada play fairway project, nine geologic, geochemical, and geophysical parameters were initially synthesized to produce a new geothermal potential map of 96,000 km2. Granite Springs Valley in western Nevada is a particularly promising site selected for detailed study. It contains several favorable structural settings, including terminations of major Quaternary normal faults and fault intersections. Geologic, geophysical, and geochemical techniques were employed to define the most likely sites for high permeability and select drilling targets for temperature-gradient holes. Local and intermediate permeability models were revised to reflect results of detailed analyses and generate new detailed play fairway maps of the area. The most promising site lies in the northeastern part of the basin directly east of Adobe Flat, where the horse-tailing termination of a major normal fault (as revealed by new gravity data), opaline sinter deposits, warm shallow wells, and a low-resistivity anomaly are collocated. Geothermometry suggests a blind system with temperatures as high as ~130°C in this area. Four new temperature-gradient holes document temperatures of ~80°C at ~150 m depth. Lessons learned in the detailed studies of this project include: 1) initially identified sites commonly include multiple favorable settings at a finer scale; 2) promising sites in Cenozoic basins cannot be well defined without detailed geophysical surveys; and 3) play fairway analysis is critical at multiple scales, providing a means to select regional prospects as well as vectoring into drilling targets at individual sites.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

Effect of feed composition on the production of off-gases during vitrification of simulated low-activity nuclear waste

During the vitrification of nuclear waste, hazardous and radioactive emissions are generated from the feed-to-glass conversion reactions, in addition to discharges from forced air bubbling and air inleakage. Although the major gaseous emissions are water vapor, nitrogen, and carbon dioxide, various monitored environmental pollutants are also released, such as nitrogen oxides or sulfur dioxide. In addition, reactions between organics and nitrates in the feed may also form products of incomplete combustion such as carbon monoxide and acetonitrile. Although off-gas emissions are commonly measured during both laboratory- and pilot-scale melter testing, no predictive tool is currently available to a priori estimate the composition of gaseous emissions during nuclear waste vitrification. This work forms a basis for the development of such predictive tool by measuring gas evolution from a broad range of simulated low-activity waste melter feeds using evolved gas analysis data and developing correlations between the feed and off-gas compositions. Using reaction stoichiometry and regression analysis, we demonstrate that next to the content of nitrogen and organic carbon in the feed, the gaseous emissions are affected by the feed reduction-oxidation conditions – the more the feed is reduced, the less nitrogen monoxide, and more carbon monoxide and acetonitrile evolves. In conclusion, the results presented in this work provide a first step towards reducing the amount of expensive physical melter testing and the regression analysis provides a simple tool for rapid optimization of feed composition with respect to off-gas composition.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Multiscale Simulation Framework for Coupled Fluid Flow and Mechanical Deformation

Our work in this project is aimed at making fundamental advances in multiscale methods for flow and transport in highly heterogeneous porous media. The main thrust of this research is to develop a systematic multiscale analysis and efficient coarse-scale models that can capture global effects and extend existing multiscale approaches to problems with additional physics and uncertainties. A key emphasis is on problems without an apparent scale separation. Multiscale solution methods are currently under active investigation for the simulation of subsurface flow in heterogeneous formations. These procedures capture the effects of fine-scale permeability variations through the calculation of specialized coarse-scale basis functions. Most of the multiscale techniques presented to date employ localization approximations in the calculation of these basis functions. For some highly correlated (e.g., channelized) formations, however, global effects are important and these may need to be incorporated into the multiscale basis functions. Other challenging issues facing multiscale simulations are the extension of existing multiscale techniques to problems with additional physics, such as compressibility, capillary effects, etc. In our project, we explore the improvement of multiscale methods through the incorporation of additional (single-phase flow) information and the development of a general multiscale framework for flows in the presence of uncertainties, compressible flow and heterogeneous transport, and geomechanics. We have considered (1) adaptive local-global multiscale methods, (2) multiscale methods for the transport equation, (3) operator-based multiscale methods and solvers, (4) multiscale methods in the presence of uncertainties and applications, (5) multiscale finite element methods for high contrast porous media and their generalizations, and (6) multiscale methods for geomechanics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Multiscale analysis and computation for flows in heterogeneous media

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1984

International cooperation in the commercial era of space

NASA plans permitting international participation in space activities are reviewed, with an emphasis on the increasing commercialization of these endeavors. The potential indicated by the recent success of the STS, long-term and large-scale Soviet missions, and the Ariane launcher is discussed; the development of the Space Station concept is traced; the increasing use of remote-sensing and telecommunications satellites is documented; currently planned space science missions are listed; and the NASA policy on international cooperation (full payment by the second nation, clean payload-spacecraft interfaces to prevent technology transfer, and open availability of scientific results) is outlined. It is argued that space activity, having passed through first and second phases dominated by exploration and military goals, respectively, will now soon enter a primarily commercial phase, with competition in telecommunications and remote-sensing services and private investment in space processing, manufacturing, and even launchers.

Allnutt, R. F.↗

NASA NTRS1977

Current pyrheliometry for total solar irradiance observations

A Type IV active cavity radiometer (ACR IV) was developed at JPL in 1975-76 as part of the NASA Weather and Climate Program. It is capable of defining the absolute radiation scale with an uncertainty near 0.1% and a resolution of 0.02% at the nominal solar 'constant' level. The ACR IV is the first pyrheliometer capable of measurements at the 0.1% level, which is the threshold of solar 'constant' variability of significance for climatological modeling. A prototype has been tested, and a flight instrument was flown in a 1976 sounding rocket experiment which determined a solar 'constant' value of 1368 W/sq m. A three-detector version of the ACR IV is being developed to monitor the solar 'constant' during 1979-80 as part of NASA's Solar Maximum Mission. Another ACR IV will measure the solar 'constant' as part of the Spacelab I mission in 1980.

Willson, R. C.↗

DOE OSTI2023

Data Projection of the High Temperature Electrolysis System in the Dynamic Energy Transport and Integration Laboratory using Dynamic System Scaling

For nuclear power to be flexible in a functioning Integrated Energy System (IES), excess produced heat must be stored or utilized during times of low power demand to ensure a load factor of 1 while load balancing. The Dynamic Energy Transport and Integration Laboratory (DETAIL) is one facility that is under development to emulate IES conditions on the engineering-scale, planned to conduct virtual real time operations with industry-scale facilities, and is currently testing thermal storage and high temperature electrolysis. As part of the study to develop a method to preprocess input signals or postprocess output signals between systems of different scales via Dynamical System Scaling (DSS), the current research is one of the continued efforts branching from the data projection activity conducted for the Thermal Energy Distribution System and currently engages the High Temperature Electrolysis (HTE) System in DETAIL. The HTE SOEC electrical, fluid, and thermal dynamics Figure of Merits (FOM) were identified, governing equations and closure relations were successfully scaled, and relations between FOM scaling ratios were determined. Setting the scaling objectives to reform existing data to project a data set that doubly accelerated the electrolysis process while preserving the produced amount of hydrogen was generated for the full transient. The calculated boundary conditions were inlet temperature, stack current, and inlet steam mass flow rate at 1470 K, 121.1 A, and 1.886 g/s, respectively. The research outcomes demonstrated an output signal postprocessing case accelerating the hydrogen production without changing geometry, number of cells, and partial pressures.

08 HYDROGEN↗

DOE OSTI2013

Light Water Reactor Sustainability Program: Grizzly Year-End Progress Report

The Grizzly software application is being developed under the Light Water Reactor Sustainability (LWRS) program to address aging and material degradation issues that could potentially become an obstacle to life extension of nuclear power plants beyond 60 years of operation. Grizzly is based on INL’s MOOSE multiphysics simulation environment, and can simultaneously solve a variety of tightly coupled physics equations, and is thus a very powerful and flexible tool with a wide range of potential applications. Grizzly, the development of which was begun during fiscal year (FY) 2012, is intended to address degradation in a variety of critical structures. The reactor pressure vessel (RPV) was chosen for an initial application of this software. Because it fulfills the critical roles of housing the reactor core and providing a barrier to the release of coolant, the RPV is clearly one of the most safety-critical components of a nuclear power plant. In addition, because of its cost, size and location in the plant, replacement of this component would be prohibitively expensive, so failure of the RPV to meet acceptance criteria would likely result in the shutting down of a nuclear power plant. The current practice used to perform engineering evaluations of the susceptibility of RPVs to fracture is to use the ASME Master Fracture Toughness Curve (ASME Code Case N-631 Section III). This is used in conjunction with empirically based models that describe the evolution of this curve due to embrittlement in terms of a transition temperature shift. These models are based on an extensive database of surveillance coupons that have been irradiated in operating nuclear power plants, but this data is limited to the lifetime of the current reactor fleet. This is an important limitation when considering life extension beyond 60 years. The currently available data cannot be extrapolated with confidence further out in time because there is a potential for additional damage mechanisms (i.e. late blooming phases) to become active later in life beyond the current operational experience. To develop a tool that can eventually serve a role in decision-making, it is clear that research and development must be perfomed at multiple scales. At the engineering scale, a multiphysics analysis code that can capture the thermomechanical response of the RPV under accident conditions, including detailed fracture mechanics evaluations of flaws with arbitrary geometry and orientation, is needed to assess whether the fracture toughness, as defined by the master curve, including the effects of embrittlement, is exceeded. At the atomistic scale, the fundamental mechanisms of degradation need to be understood, including the effects of that degradation on the relevant material properties. In addition, there is a need to better understand the mechanisms leading to the transition from ductile to brittle fracture through improved continuum mechanics modeling at the fracture coupon scale. Work is currently being conducted at all of these levels with the goal of creating a usable engineering tool informed by lower length-scale modeling. This report summarizes progress made in these efforts during FY 2013.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2017

Workshop on Human Activity at Scale in Earth System Models

Changing human activity within a geographical location may have significant influence on the global climate, but that activity must be parameterized in such a way as to allow these high-resolution sub-grid processes to affect global climate within that modeling framework. Additionally, we must have tools that provide decision support and inform local and regional policies regarding mitigation of and adaptation to climate change. The development of next-generation earth system models, that can produce actionable results with minimum uncertainties, depends on understanding global climate change and human activity interactions at policy implementation scales. Unfortunately, at best we currently have only limited schemes for relating high-resolution sectoral emissions to real-time weather, ultimately to become part of larger regions and well-mixed atmosphere. Moreover, even our understanding of meteorological processes at these scales is imperfect. This workshop addresses these shortcomings by providing a forum for discussion of what we know about these processes, what we can model, where we have gaps in these areas and how we can rise to the challenge to fill these gaps.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

A simulation study of interactions of Space-Shuttle generated electron beams with ambient plasma and neutral gas

The object was to conduct large scale simulations of electron beams injected into space. The study of active injection of electron beams from spacecraft is important since it provides valuable insight into beam-plasma interactions and the development of current systems in the ionosphere. However, the beam injection itself is not simple, being constrained by the ability of the spacecraft to draw return current from the ambient plasma. The generation of these return currents is dependent on several factors, including the density of the ambient plasma relative to the beam density, the presence of neutrals around the spacecraft, the configuration of the spacecraft, and the motion of the spacecraft through the plasma. Two dimensional particle simulations with collisional processes included are used to show how these different and often coupled processes can be utilized to enhance beam propagation from the spacecraft. To understand the radical expansion of mechanism of an electron beam from a highly charged spacecraft, two dimensional particle in cell simulations were conducted for a high density electron beam injected parallel to magnetic fields from an isolated equipotential conductor into a cold background plasma. The simulations indicate that charge buildup at the beam stagnation point causes the beam to expand radially to the beam electron gyroradius.

Source record↗

DOE OSTI2011

Modeling activities on the negative-ion-based Neutral Beam Injectors of the Large Helical Device

At the National Institute for Fusion Science (NIFS) large-scaled negative ion sources have been widely used for the Neutral Beam Injectors (NBIs) mounted on the Large Helical Device (LHD), which is the world-largest superconducting helical system. These injectors have achieved outstanding performances in terms of beam energy, negative-ion current and optics, and represent a reference for the development of heating and current drive NBIs for ITER.In the framework of the support activities for the ITER NBIs, the PRIMA test facility, which includes a RF-drive ion source with 100 keV accelerator (SPIDER) and a complete 1 MeV Neutral Beam system (MITICA) is under construction at Consorzio RFX in Padova.An experimental validation of the codes has been undertaken in order to prove the accuracy of the simulations and the soundness of the SPIDER and MITICA design. To this purpose, the whole set of codes have been applied to the LHD NBIs in a joint activity between Consorzio RFX and NIFS, with the goal of comparing and benchmarking the codes with the experimental data. A description of these modeling activities and a discussion of the main results obtained are reported in this paper.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

The NREL Sensor Laboratory: Status and Future Directions for Hydrogen Detection

The NREL Hydrogen Sensor Laboratory was commissioned in 2010 as a resource for the national and international hydrogen community to ensure the availability and proper use of hydrogen sensors. Since then, the Sensor Laboratory has provided unbiased verification of hydrogen sensor performance for sensor developers, end-users, and regulatory agencies and has also provided active support for numerous code and standards development organizations. Although sensor performance assessment remains a core capability, the mission of the NREL Sensor Laboratory has expanded toward a more holistic approach regarding the role of hydrogen detection and its implementation strategy for both assurance of facility safety as well as for process control applications. Active monitoring for detection of unintended releases has been identified by the NFPA 2 Storage Task Group as a viable approach for improving facility safety and lowering setbacks. The current research program for the Sensor Laboratory addresses both conventional and advanced developing detection strategies in response to the emerging large-scale markets, such as those envisioned by H2@Scale. These emerging hydrogen applications may require alternative detection strategies that supplement and may ultimately supplant the use of traditional sensors for monitoring hydrogen releases. Research focus areas for the NREL Sensor Laboratory now encompasses the characterization of released hydrogen behavior to optimize detection strategies for both indoor and outdoor applications, advanced methods of hydrogen leak detection such as hydrogen wide area monitoring approaches for large scale and distributed applications, the incorporation of active monitoring as a risk reduction strategy to improve safety at hydrogen facilities, and continuing support of hydrogen safety codes and standards. In addition to assurance of safety, detection will be critical for process control applications, such as hydrogen fuel quality verification for fuel cell vehicle applications and for monitoring and controlling of hydrogen-natural gas blend composition.

codes and standards↗