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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9

The hydrogen economy can reduce costs of climate change mitigation by up to 22%

In response to the urgent need to mitigate climate change via net-zero targets, many nations are renewing their interest in clean hydrogen as a net-zero energy carrier. Although clean hydrogen can be directly used in various sectors for deep decarbonization, the relatively low energy density and high production costs have raised doubts as to whether clean hydrogen development is worthwhile. Here, we improve on the GCAM model by including a more comprehensive and detailed representation of clean hydrogen production, distribution, and demand in all sectors of the global economy and simulate 25 scenarios to explore the cost-effectiveness of integrating clean hydrogen into the global energy system. We show that, due to costly technical obstacles, clean hydrogen can only provide 3%–9% of the 2050 global final energy use. Nevertheless, clean hydrogen deployment can reduce overall energy decarbonization costs by 15%–22%, mainly via powering “hard-to-electrify” sectors that would otherwise face high decarbonization expenditures. Our work provides practical references for cost-effective clean hydrogen planning.

08 HYDROGEN↗

Proton Exchange Membrane (PEM) Water Electrolysis: Cell-Level Considerations for Gigawatt-Scale Deployment

Hydrogen produced with no greenhouse gas emissions is termed “green hydrogen” and will be essential to reaching decarbonization targets set forth by nearly every country as per the Paris Agreement. Proton exchange membrane water electrolyzers (PEMWEs) are expected to contribute substantially to the green hydrogen market. However, PEMWE market penetration is insignificant, accounting for less than a gigawatt of global capacity. Achieving substantive decarbonization via green hydrogen will require PEMWEs to reach capacities of hundreds of gigawatts by 2030. This paper serves as an overarching roadmap for cell-level improvements necessary for gigawatt-scale PEMWE deployment, with insights from three well-established hydrogen technology companies included. Analyses will be presented for economies of scale, renewable energy prices, government policies, accelerated stress tests, and component-specific improvements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum dynamics of positron-hydrogen scattering and three-body bound state formation with an assisting laser field: predictions of a reduced-dimensionality model

Abstract We investigate the quantum dynamics of target excitation and positronium formation in the positron-hydrogen atom scattering without and with an external assisting laser field within a reduced-dimensional quantum model. Strong interference fringes between the incident and reflected positron wave packets are observed in the reaction region. We further investigate the critical behavior of transition probabilities near the channel-opening thresholds for hydrogen excitation and positronium formation and find a strong competition between channels with similar threshold energies, but different parities. The transmission ratios of the incident positron in different reaction channels are calculated, and it is shown that only positronium formation in the ground state prefers forward scattering. Our simulation of the positron-hydrogen scattering with an assisting laser field indicates that the three-particle bound states can be formed during the collisions due to the photon emission induced by the external laser field.

Optics↗

Model Validation and Demonstration of a Hydrogen Fuel Cell Parcel Delivery Truck

With an emphasis on reducing fossil fuel consumption and emissions, major delivery service corporations have begun deploying and operating Class 6 battery electric delivery vans. Fuel cell hybrid delivery vans offer a zero emissions solution with extended range and route planning flexibility. This paper follows a prior publication [1] on the vehicle modeling and design and presents demonstration data and a validation of the prior modeling and design effort. Here, the validation exercise shows that the modeling tools predict performance and energy efficiency within 5% for most of the routes, while the demonstration data shows that in service operation fuel economy was over 14 km/kg of hydrogen gas. In addition, results from a range test showed the vehicle design and onboard hydrogen storage was able to surpass the design target range of 200 km.

08 HYDROGEN↗

In-Situ Laser-Induced-Desorption-Spectroscopy Diagnostic Deployment on the Linear Plasma Device CSDX

A calibrated laser induced desorption diagnostic (LIDS) concept is developed under this award for application to fusion relevant plasma materials interactions studies. Small areal amounts of hydrogenic release from a deuterium filled PMI target are measured and quantified when irradiated by a LID flash heat event on the target surface. Good success was demonstrated by this project with the PISCES-E rf plasma device at UCSD by fully quantified measurement and removal of D from W-D co-deposit layers in experiments. However, adapting the LIDS technique to D plasma exposed W targets in the linear plasma CSDX device, now labelled PISCES-Rf, was prone to several technical challenges ranging from target line of sight access, laser focusing, and loss of optical spectroscopic signal strength in the larger PISCES-Rf vacuum system. The results are summarized in this report.

08 HYDROGEN↗

Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

The refinement of biomolecular crystallographic models relies on geometric restraints to help to address the paucity of experimental data typical in these experiments. Limitations in these restraints can degrade the quality of the resulting atomic models. Here, an integration of the full all-atom Amber molecular-dynamics force field into Phenix crystallographic refinement is presented, which enables more complete modeling of biomolecular chemistry. The advantages of the force field include a carefully derived set of torsion-angle potentials, an extensive and flexible set of atom types, Lennard–Jones treatment of nonbonded interactions and a full treatment of crystalline electrostatics. The new combined method was tested against conventional geometry restraints for over 22 000 protein structures. Structures refined with the new method show substantially improved model quality. On average, Ramachandran and rotamer scores are somewhat better, clashscores and MolProbity scores are significantly improved, and the modeling of electrostatics leads to structures that exhibit more, and more correct, hydrogen bonds than those refined using traditional geometry restraints. In general it is found that model improvements are greatest at lower resolutions, prompting plans to add the Amber target function to real-space refinement for use in electron cryo-microscopy. This work opens the door to the future development of more advanced applications such as Amber -based ensemble refinement, quantum-mechanical representation of active sites and improved geometric restraints for simulated annealing.

59 BASIC BIOLOGICAL SCIENCES↗

Revealing High-Temperature Reduction Dynamics of High-Entropy Alloy Nanoparticles via In Situ Transmission Electron Microscopy

Understanding the behavior of high-entropy alloy (HEA) materials under hydrogen (H 2 ) environment is of utmost importance for their promising applications in structural materials, catalysis, and energy-related reactions. Herein, the reduction behavior of oxidized FeCoNiCuPt HEA nanoparticles (NPs) in atmospheric pressure H-2 environment was investigated by in situ gas-cell transmission electron microscopy (TEM). The reduction reaction front was maintained at the external surface of the oxide. During reduction, the oxide layer expanded and transformed into porous structures where oxidized Cu was fully reduced to Cu NPs while Fe, Co, and Ni remained in the oxidized form. In situ chemical analysis showed that the expansion of the oxide layer resulted from the outward diffusion flux of all transition metals (Fe, Co, Ni, Cu). Revealing the H-2 reduction behavior of HEA NPs facilitates the development of advanced multicomponent alloys for applications targeting H 2 formation and storage, catalytic hydrogenation, and corrosion removal.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Decarbonizing Cooking Appliances With Hydrogen

A novel hydrogen compatible heterogeneous burner prototype was engineered, fabricated, and evaluated for applications in cooking appliances. The key features targeted and accomplished under this effort included fuel flexibility, tolerance to high hydrogen concentrations (up to 85% in atmospheric design and 100% in premixed design), wide range of thermal power ratings, thermal cycling, reliability, and most importantly safety. The burner was operated in the range of 3000 – 12,000 Btu/h under all practical operating conditions (cold start, hot restart, fuel concentration variance). The heterogeneous oxidation burner technology was evaluated for overall performance targeting safety, reliability, emissions, fuel flexibility, and energy efficiency in a commercial RV and residential cooking range appliance prototypes. The burner demonstrated safe and reliable performance generating infrared heating energy without the consumption of any parasitic energy while using low-cost materials. Performance evaluation testing of the novel IR burner demonstrated fuel flexibility with hydrogen blended natural gas while significantly eliminating air pollutants like NOx and methane and increasing the energy efficiency by up to 20%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Erosion resistance test of SiC mirror sample for ITER divertor VUV spectrometer

A series of tests have been performed to validate the resistance of the Silicon Carbide (SiC) mirror as the first mirror material of ITER VUV spectrometers to all ITER environmental conditions. Here we focused on the erosion (and deposition) of the SiC mirror sample caused by high-energy neutral particles. The flux of neutral particles reaching the first mirror was calculated using the ZEMAX software with a simplified entrance duct model. In the calculation, the particle flux reaching the first wall is necessary and the previously reported values derived from the SOLPS calculations were used. Based on this estimated particle flux, the erosion resistance tests were performed to check the erosion effect due to the high-energy neutral particles on the first mirror of ITER divertor VUV spectrometer. In the experiment, erosion was induced by exposing the SiC mirror sample to hydrogen and deuterium plasmas (and ions). The target fluence of incident ions in experiment is based on the estimation of the flux of neutral particles in ITER. The surface shape, composition, erosion depth, and surface roughness were measured to check the damage of the mirror surface after erosion test. Based on simulations and erosion resistance tests, it was concluded that the SiC mirror can be used as the first mirror of ITER divertor VUV spectrometer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Hydrogen and Solid Carbon Products from Natural Gas: A Review of Process Requirements, Current Technologies, Market Analysis, and Preliminary Techno Economic Assessment

In this paper, we review relevant technologies—primarily thermochemical and plasma conversion processes—that use natural gas to produce solid carbon and hydrogen, and recent research progress and commercial activities. Technical challenges include the high energetic requirements necessary for methane activation and, for some catalytic processes, the separation of solid carbon product from the spent catalyst. We assess current and new carbon product markets that could be served given technological advances, and we discuss technical barriers and potential areas of research to address these needs. We provide preliminary economic analysis where it was concluded that the cost of pyrolytically produced CO2-free hydrogen can be potentially reduced to <$4/kg target levels with the co-production and sale of sufficiently high-value carbon products.

Dagle, Robert A.↗

Graphene oxide/metal nanocrystal multilaminates the atomic limit for safe, selective hydrogen storage

Various embodiments of the invention describe an environmentally stable, and exceptionally dense hydrogen storage (6.5 wt % and 0.105 kg H2/L in the total composite, 7.56 wt % in Mg) using atomically thin and gas-selective reduced graphene oxide sheets as encapsulants. Other approaches to protecting reactive materials involve energy intensive introduction of considerable amounts of inactive, protective matrix which compromises energy density. However, these multilaminates are able to deliver exceptionally dense hydrogen storage far-exceeding 2020 DOE target metrics for gravimetric capacity (5.5 wt %), and ultimate full-fleet volumetric targets (0.070 kg H 2 /L) for fuel cell electric vehicles. Methods of stabilizing reactive nanocrystalline metals in zero-valency also has wide-ranging applications for batteries, catalysis, encapsulants, and energetic materials.

Urban, Jeffrey J.↗

Overview on Shielding Analyses for the VENUS Instrument at SNS

VENUS, a world‐class versatile neutron imaging instrument, is under construction and is expected to be completed and ready to start commissioning in 2023. The range of cold to epithermal neutrons at SNS will give users of VENUS access to novel imaging methods, as well as to significantly improved existing methods. The instrument is being built on beam line 10 at Spallation Neutron Source (SNS) First Target Station (FTS) facing a decoupled poisoned hydrogen moderator. Instrument design, which includes optics, Front-End components and instrument enclosure components and shape started over 10 years ago and during this time had significant changes. All changes were supported by neutronics analyses to provide adequate shielding for both Front-End and instrument enclosure.Final optics design will provide the field of view (FOV) at the detector position (where the image is formed) to be as high as 0.20 by 0.20 m. Both the beam, which contains a large fraction of high-energy neutrons, and the desire for a large footprint on the detector are challenges for shielding design and budget, because the driving cost for the instrument is the beam line and enclosure shielding. For cost reason VENUS baseline design is optimized with respect to both the instrument cave footprint and its wall thickness, and Front-End shielding is tailored along the beam. Analyses are performed with the Monte Carlo particle transport code MCNPX version 2.7.0 to make choices on materials, thicknesses and configurations of the shielding. Numerous calculations are performed to meet space and coast constrain and to satisfy instrument physics needs and to comply with radiation protection requirements.

Gallmeier, Franz X.↗

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dual-site catalysts featuring platinum-group-metal atoms on copper shapes boost hydrocarbon formations in electrocatalytic CO2 reduction

Abstract Copper-based catalyst is uniquely positioned to catalyze the hydrocarbon formations through electrochemical CO 2 reduction. The catalyst design freedom is limited for alloying copper with H-affinitive elements represented by platinum group metals because the latter would easily drive the hydrogen evolution reaction to override CO 2 reduction. We report an adept design of anchoring atomically dispersed platinum group metal species on both polycrystalline and shape-controlled Cu catalysts, which now promote targeted CO 2 reduction reaction while frustrating the undesired hydrogen evolution reaction. Notably, alloys with similar metal formulations but comprising small platinum or palladium clusters would fail this objective. With an appreciable amount of CO-Pd 1 moieties on copper surfaces, facile CO * hydrogenation to CHO * or CO-CHO * coupling is now viable as one of the main pathways on Cu(111) or Cu(100) to selectively produce CH 4 or C 2 H 4 through Pd-Cu dual-site pathways. The work broadens copper alloying choices for CO 2 reduction in aqueous phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A New Era for Bubble Chamber Technology

Neutrino experiments like DUNE are limited by how well we understand the way neutrinos actually interact with atoms. The best way to fix that is to measure interactions on hydrogen, since a hydrogen nucleus is just a single free proton with largely none of the nuclear effects that heavier targets like argon have. The catch is that no one has built a hydrogen bubble chamber for a neutrino beam since the 1980s, mostly because the old chambers had too low of an active time. MAMBA is a project focused on bringing that technology back but built to cycle continuously at 1 Hz. I spent my summer internship on two of the subsystems that make that kind of speed possible. First, I helped install and test a new solid copper thermal link that replaced the old flexible braided cooling path, and it brought the coldhead down to 21.3 K, right at the target temperature. Second, I built and tested a Raspberry Pi based PLC control system, and across 20,000 trials it answered in a median of 0.64 ms, with only 0.66\% of trials running past 1 ms. Both results point the same direction: that inexpensive, off the shelf hardware can perform fast and reliable enough to eventually run a bubble chamber the way MAMBA needs it to run.

Williams, Nicholas [DuPage Coll.]↗

Real-time monitoring of the orthohydrogen fraction in a liquid hydrogen moderator

Here, we present the first direct measurements of the orthohydrogen fraction in an operating liquid hydrogen moderator loop at a high-powered neutron source. We have developed a Raman immersion probe capable of characterizing the orthohydrogen and parahydrogen makeup of a liquid hydrogen loop approximately every ten seconds, which can see orthohydrogen fractions lower than 0.20 without difficulty. At the Spallation Neutron Source, where the time-averaged power deposition in the studied moderator system is around 0.02 W/cm 3 , the orthohydrogen fraction increases with beam power and equilibrates at levels of 0.40 and responds to beam trips in a dynamic fashion. Additionally, we find that without deliberate catalyst systems in place, the relaxation due to the piping in the system has insignificant effect in catalyzing the relaxation of freshly condensed hydrogen toward thermodynamic equilibrium, and that the radiation levels associated with activation in a non-operating spallation neutron source target-moderator-reflector assembly likewise has insignificant effect on the liquid hydrogen kinetics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Electrochemical Hydrogen Compression Cell Design (CRADA Final Report)

Electrochemical compression and purification is a high potential technology that is likely to outcompete mechanical compression for hydrogen end use applications. However, testing and understanding what is occurring within the cell is difficult as it is not readily accessible through experimentation. Thus, the main target is to increase performance and reduce cost of electrochemical hydrogen compression (EHC) and purification (EHP) cells and stacks using multiscale mathematical modeling informed by experiment. The models can provide physical insight into limiting processes and develop mitigation methods, which can be proven out through rapid sub-scale testing of the devices.

08 HYDROGEN↗

siRNA high throughput screening identifies regulators of chloropicrin and hydrogen fluoride injury in human corneal epithelial cell models

Corneal injuries induced by various toxicants result in similar clinical presentations such as corneal opacity and neovascularization. Many studies suggest that several weeks post-exposure a convergence of the molecular mechanisms drives these progressive pathologies. However, chemical agents vary in toxicological properties, and early molecular responses are anticipated to be somewhat dissimilar for different toxicants. In this report we chose 3120 targets from the Dharmacon Human Druggable genome to screen for chloropicrin (CP) and hydrogen fluoride (HF) corneal injury as we hypothesized that targets identified in vitro may be effective as therapeutic targets in future studies. Human immortalized corneal epithelial cells (SV40-HCEC) were used for screening. Cell viability and IL-8 were analyzed to down-select hits into validation studies, where multiplex cytokine analysis and high content analysis were performed to understand toxicant effect and target function. Some endpoints were also evaluated in a second human immortalized corneal epithelial cell line, TCEpi. Over 20 targets entered validation studies for CP and HF; of these, only three targets were shared: NR3C1, RELA, and KMT5A. These findings suggest that early molecular responses to different toxicants may be somewhat distinctive and present dissimilar targets for possible early intervention.

60 APPLIED LIFE SCIENCES↗