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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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DOE OSTI2024

Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100): Final Report

The Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100) is a comprehensive analysis based on extensive stakeholder input of possible pathways for Puerto Rico to achieve its goal of 100% renewable energy by 2050. PR100 was an integrated effort drawing on expertise and capabilities of the contributing national laboratories that explored possible pathways for Puerto Rico to achieve its goal of 100% renewable energy in the long term (by 2050), increase reliability and resilience in the immediate term (within the next few years), and work toward energy justice. The purpose of the study is to provide decision support and inform investment decisions for implementers of Puerto Rico's energy transition. See NREL/TP-6A20-88614 for the Spanish translation of this report.

100% renewable energy target↗
DOE OSTI2022

Designing the PR100 Study: Puerto Rico Grid Resilience and Transition to 100% Renewable Energy

Puerto Rico has committed to meeting its electricity needs with 100% renewable energy by 2050, along with realizing interim goals of 40% by 2025, 60% by 2040, the phaseout of coal-fired generation by 2028, and a 30% improvement in energy efficiency by 2040 as established in Act 17. [1] To meet these goals and support widespread end-use electrification, the territory must explore how renewable energy and other generation technologies can be developed with energy storage, distributed generation, distribution control, electric vehicles, and energy efficient and responsive loads in each of Puerto Rico's cities and communities. To support Puerto Rico in reaching its renewable energy goals; help ensure energy system resilience against future extreme weather events; improve energy justice; and provide inputs to LUMA Energy's walk, jog, and run approach in its coordinated planning roadmap, the U.S. Department of Energy, National Renewable Energy Laboratory, Argonne National Laboratory, Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, Pacific Northwest National Laboratory and Sandia National Laboratories propose to evaluate 100% renewable energy pathways through an integrated analysis process. This talk will present steps in designing a two-year study entitled Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy (PR100). [1] U.S. Energy Information Administration (EIA). 2020. Puerto Rico Territory Energy Profile.

100% renewable energy↗
DOE OSTI2020

Organometallic Synthesis of Bimetallic Cobalt‐Rhodium Nanoparticles in Supported Ionic Liquid Phases (Co x Rh 100− x @SILP) as Catalysts for the Selective Hydrogenation of Multifunctional Aromatic Substrates

Abstract The synthesis, characterization, and catalytic properties of bimetallic cobalt‐rhodium nanoparticles of defined Co:Rh ratios immobilized in an imidazolium‐based supported ionic liquid phase (Co x Rh 100− x @SILP) are described. Following an organometallic approach, precise control of the Co:Rh ratios is accomplished. Electron microscopy and X‐ray absorption spectroscopy confirm the formation of small, well‐dispersed, and homogeneously alloyed zero‐valent bimetallic nanoparticles in all investigated materials. Benzylideneacetone and various bicyclic heteroaromatics are used as chemical probes to investigate the hydrogenation performances of the Co x Rh 100− x @SILP materials. The Co:Rh ratio of the nanoparticles is found to have a critical influence on observed activity and selectivity, with clear synergistic effects arising from the combination of the noble metal and its 3d congener. In particular, the ability of Co x Rh 100− x @SILP catalysts to hydrogenate 6‐membered aromatic rings is found to experience a remarkable sharp switch in a narrow composition range between Co 25 Rh 75 (full ring hydrogenation) and Co 30 Rh 70 (no ring hydrogenation).

Rengshausen, Simon↗
DOE OSTI2020

Tritium species diffusion on and desorption from γ-LiAlO 2 (100) surface: A first-principles investigation

γ-LiAlO 2 enriched in the 6 Li isotope is a good candidate for tritium (T, 3 H) production in nuclear reactor. In this work, to better understand its 3 H production performance, first-principles calculations are performed to study the 3 H-related species diffusion on and desorption from the γ-LiAlO 2 (100) surface. For the diffusion process, we investigate the pathways and energy barriers for the T and OT diffusion on the pristine and defective γ-LiAlO 2 (100) surfaces. Our results reveal that the O and Li/Al atoms of the surface layer play important roles for T and OT diffusion, respectively. By comparing with its diffusion barrier in bulk γ-LiAlO 2 , the order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion. Space is the prime factor for OT diffusion, while diffusion-mediating atom instead of space becomes the key factor for T diffusion. For the desorption process, we investigate the 3 H-related species (T, OT, T 2 , and T 2 O) desorption from the γ-LiAlO 2 (100) surface. The desorption energies we obtained are so high that the desorption behavior of all the 3 H-related species is nearly prohibited. We expect the possible T 2 or T 2 O release from the large accumulation of 3 H atoms on the surface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

CO adsorption on MnO(100): Experimental benchmarks compared to DFT

In this study, CO adsorption on the MnO(100) surface was studied using temperature programmed desorption (TPD) and density functional theory (DFT). TPD results show that CO is weakly-bound on MnO(100), with an experimental adsorption energy of -35.6 ± 2.1 kJ/mol at terrace sites in the low coverage limit. PBE simulations suggest that CO adsorption causes an implausible (2 × 2) surface reconstruction. PBE+U simulations show no signs of surface reconstruction, and provide an accurate estimate of the adsorption energy (-36.4 kJ/mol) when combined with the DFT-D3 method with Becke-Jonson damping to correct for van der Waals interactions. This simulation also shows that CO adsorbs C-down onto the Mn 2+ terrace site in a tilted geometry, which is also observed experimentally and computationally on the similarly-structured NiO(100) transition metal oxide surface. TPD results for large doses show a plateauing of the coverage at about 0.4 monolayers of CO at 85 K, with a defect coverage equivalent to 0.08 monolayers. Adsorption associated with defect sites is indicated by a high-temperature desorption tail which is not satisfactorily explained by DFT simulations of simple step or oxygen vacancy defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Iodine Vapor Reactions with Pure Metal Wires at Temperatures of 100–139 °C in Air

In this work, I 2(g) reactions with 11 metal wires (i.e., Al, Ag, Cu, In, Mo, Nb, Ni, Pd, Pt, Sn, Ta) were evaluated at three temperatures (i.e., 100 ± 3°C, 123 ± 4°C, 139 ± 5°C) with exposure times of 24 hours at each temperature. Over these temperatures, some of the metals showed increased mass gain with higher temperatures (i.e., In, Ag, Cu), Sn showed decreased iodine capture at increased temperatures, and most metals (i.e., Mo, Nb, Ni, Pd, Pt, and Ta) showed little to no mass gain at all temperatures. Silver mordenite (AgZ) was used as a standard during these studies and showed a consistent mass gain (m% I ) of 10.6 → 12.8% over this temperature range. The values of mass of iodine captured per mass of starting metal (g g -1 ) ranged widely across the study with the highest values achieved for (in descending order) Sn-T 100°C (4.37), In-T 139°C (3.34), Sn-T 123°C (1.98), In-T 123°C (1.57), Ag-T 139°C (1.19), In-T 100°C (0.97), and Cu-T 139°C (0.71). In some cases, the metal-iodide complex was not stable at the experimental temperature and it was clear some volatility had occurred during the experiment based on discoloration in the vials. These results show that some metals can have extensive reactions with I 2(g) without showing metal-iodide preferences over metal-oxide formation based on thermodynamic predictions. It is possible that materials such as these could be implemented near nuclear facilities to getter I 2(g) in the event of a nuclear accident.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Low Temperature Oxygen Activation on the NiAg(100) Single-Atom Alloy Surface

Silver-catalyzed ethylene epoxidation remains the only industrially viable route for ethylene oxide (EO) production. However, this process requires chlorine and other promoters to achieve a high EO selectivity while still generating substantial CO 2 emissions. A recent theory-guided approach identified Ni, in single-atom alloy (SAA) form, as a new promoter of this reaction. Specifically, the addition of Ni to Ag nanoparticles supported on α-Al 2 O 3 at a highly diluted ratio (1 Ni per 200 Ag atoms) increased catalyst selectivity to EO by ∼25%, the same increase afforded by the ubiquitous industrial promoter chlorine. To better understand the effect of Ni, we investigated the interaction of O 2 with NiAg(100) SAA surfaces by using scanning tunneling microscopy (STM) and density functional theory (DFT). While only molecular O 2 was present when pure Ag(100) was exposed to O 2 at 78 K, a distinct NiO 2 species, indicative of O 2 dissociation at Ni atom sites, was identified on the NiAg(100) SAA under the same conditions. High-resolution STM imaging backed by DFT simulations elucidated the formation of an O−Ni−O species with the oxygen atoms in 4-fold hollow sites. These findings provide direct experimental evidence that Ni atoms are very effective at O 2 activation, even at cryogenic temperatures. This suggests that, in addition to the known role of Ni in stabilizing the unselective nucleophilic oxygen on Ag, it could also accelerate O 2 dissociation, which can be rate limiting.

Catalysts↗
DOE OSTI2026

Dynamic Nuclear Polarization Enhanced 113 Cd Solid-State Nuclear Magnetic Resonance Spectroscopy Reveals CdSe Nanocrystals with Triangular Two-Dimensional Projections are Terminated by {100} Facets

Surface structure plays an important role in particle growth and determining the chemical and photophysical properties of semiconductor nanocrystals (NCs). Therefore, there is a need for structural tools that can characterize and detect different surface facets. Here, we sought to investigate the structure of {111} CdSe facets by applying dynamic nuclear polarization (DNP) enhanced 113 Cd and 77 Se solid-state nuclear magnetic resonance (SSNMR) spectroscopy to zinc-blende CdSe NCs that exhibit triangular two-dimensional (2D) projections within transmission electron microscope (TEM) images. It was originally hypothesized in the literature that these CdSe NCs were tetrahedral in shape and terminated by facets from the {111} family of lattice planes of the zinc-blende structure. Surprisingly, we observe 113 Cd NMR spectra indicating that the primary facets are from the {100} family of lattice planes. We also obtained DNP-enhanced 113 Cd and 77 Se SSNMR spectra of recently reported right trigonal bipyramidal (rTriBP) CdSe NCs grown by seeded growth. The 113 Cd NMR spectra rTriBP CdSe NCs are consistent with {100} surface facets. TEM images show that rTriBP NCs may also exhibit triangular 2D projections that are similar to the so-called tetrahedral NCs. Based upon these results, we conclude that the so-called tetrahedral NCs are predominantly terminated by {100} surface facets and most likely have the same shape as rTriBP NCs. These results highlight the need for multiple complementary techniques when assigning the shape and surface termination of NCs.

Santhiran, Anuluxan [Ames Laboratory (AMES), Ames,↗
DOE OSTI2024

Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties

Computational investigations of heterogeneously catalyzed reactions using density functional theory (DFT) are often inaccurate, largely due to uncertainties in the choice of DFT functional (enthalpic uncertainty) and approximations for modeling adsorbate movement along the catalyst surface (entropic uncertainty). This work illustrates that both uncertainties are significant in the investigation of ethane dehydrogenation (EDH) and hydrogenolysis on Pt catalysts by considering the complete deconstruction of ethane on Pt(111), Pt(211), and Pt(100) using microkinetic modeling (MKM). Hence, this work uses both noncalibrated and Bayesian-calibrated MKMs to quantify and correct inaccuracies in macroscopic properties due to both uncertainties. A Bayesian approach to the correction of entropic errors was introduced using a “Modified Fermi Function (MFF)” to calibrate between the two bounds of entropy represented by the harmonic oscillator (HO) and free translator (FT) approximations. Regardless of enthalpic and entropic uncertainties, all three surfaces are capable of ethane activation; however, Pt(211) was found to be the most active and is largely responsible for methane production. Next, Pt(111) is largely responsible for acetylene production, and Pt(100) has the highest ethylene selectivity but is most susceptible to coking. By comparison of different calibrated models, the FT entropy approximation was found to better describe EDH under typical experimental conditions. Statistical evidence was found to support Pt(111) as the active site for EDH, assuming that one single site is responsible for the chemistry. On the three surfaces, competing second dehydrogenations to CH 2 CH 2 and CH 3 CH were observed as well as isomerization of CH 3 CH back to CH 2 CH 2 and deeper dehydrogenation of CH 3 CH. In conclusion, C–C cleavage was found to largely proceed via the CH 3 C intermediate on Pt(100) and Pt(111), while on Pt(211), it was via both CHC and CH 3 C.

Bayesian model selection↗
DOE OSTI2024

Air quality and public health co-benefits of 100% renewable electricity adoption and electrification pathways in Los Angeles

To demonstrate how a mega city can lead in decarbonizing beyond legal mandates, the city of Los Angeles (LA) developed science-based, feasible pathways towards utilizing 100% renewable energy for its municipally-owned electric utility. Aside from decarbonization, renewable energy adoption can lead to co-benefits such as improving urban air quality from reductions in combustion-related emissions of oxides of nitrogen (NO x ), primary fine particulate matter (PM 2.5 ) and others. Herein, we quantify changes to air pollutant concentrations and public health from scenarios of 100% renewable electricity adoption in LA in 2045, alongside aggressive electrification of end-use sectors. Our analysis suggests that while ensuring reliable electricity supply, reductions in emissions of air pollutants associated with the 100% renewable electricity scenarios can lead to 8% citywide reductions of PM 2.5 concentration while increasing ozone concentration by 5% relative to a 2012 baseline year, given identical meteorology conditions. The combination of these concentration changes could result in net monetized public health benefits (driven by avoided deaths) of up to $\$$1.4 billion in year 2045 in LA, results potentially replicable for other city-scale decarbonization scenarios.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

EXAFS investigation of the local structure in URu 2-x Fe x Si 2 : Evidence for distortions below 100 K

X-ray absorption measurements at the U L III , Ru K , and Fe K edges are reported for the hidden order (HO) material URu 2 - x Fe x Si 2 ( x = 0 , 0.05, 0.08, 0.10, 0.12, 0.15, and 0.20) as a function of x and temperature T . Furthermore, when Fe is substituted for Ru, the local structure about Fe shrinks slightly and the first neighbor Fe-Si bond length decreases by ≈ 0.05 Å . More importantly excess disorder is observed below 80–100 K (the coherence temperature T * ) in plots of the Debye-Waller factor σ 2 ( σ is the width of the pair distribution function); at low T the data deviate from the usual Einstein or correlated-Debye model plots. This excess disorder is most prominent for the Ru-Si bond, and σ 2 actually increases below 80 K. These results suggest a local orthorhombic distortion with B 1 g -like symmetry that develops below 80–100 K. A model that describes these local distortions is presented, and discussed in terms of other measurements that indicate a breaking of fourfold symmetry at low T . In addition, the square root of the difference between σ 2 ( T ) for the Ru-Si pair and a Debye fit to these data serves as an order parameter for this orthorhombic distortion, in the temperature range below 100 K. This quantity is a length related to a - b , the difference between the a and b lattice constants in the orthorhombic phase, and provides a connection between this distortion and T * . X-ray absorption near edge structure (XANES) measurements also show that there are no changes in the edge positions down to 0.1 eV for any edge as a function of x , for T in the HO regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Shock-induced melting of [100] lithium fluoride: Sound speed and Hugoniot measurements to 230 GPa

Although [100] lithium flouride (LiF) is the most widely used optical window material in dynamic compression experiments, its high stress (>100 GPa) shock compression response, including melting, is not well understood. To address this need, we measured wave profiles in plate impact experiments to determine the Hugoniot states and longitudinal sound speeds in [100] LiF crystals shock compressed to 231 GPa. The measured peak states are fitted well by a linear shock velocity-particle velocity relation, providing an accurate determination of the LiF Hugoniot curve to significantly higher stresses than previous experiments. The longitudinal sound speeds show a near linear increase with density compression to 182 GPa. Between 182 GPa and 195 GPa, the sound speed and the longitudinal modulus decrease abruptly, due to shock-induced melting. The increasing sound speeds and moduli at higher stresses suggest that shock compressed LiF is fully liquid at 195 GPa and above, allowing determination of the Gruneisen parameter for liquid LiF. Here, the melt stress determined here differs from that predicted by current multiphase equations of state for LiF. Our results provide important insight into the high stress solid and liquid states of shock compressed LiF and point to the need for an improved multiphase equation of state at high pressures and high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Measurement of the Mo 100 ( α , x n ) cross section at weak r -process energies

Here, the weak r process in neutrino-driven winds following a core-collapse supernova is thought to contribute to the cosmic abundances of the first r-process peak elements between Se and Ag. Sensitivity studies have found that the early nucleosynthesis in the weak r process is primarily driven by (α, xn) reactions due to the high temperatures, and that current nuclear physics uncertainties in the (α, xn) rates result in significant uncertainties of the calculated abundances. The weak r-process path proceeds several nuclei away from stability where (α, xn) reaction cross sections have not yet been measured. In this paper we report the 100 Mo (α, xn) cross section (between 8.9 and 13.2 MeV in the center of mass, corresponding to 3.5–6.8 GK) in inverse kinematics using the Multi-Sampling Ionization Chamber (MUSIC) detector at the Argonne Tandem Linac Accelerator System (ATLAS) facility. With this first measurement of the 100 Mo (α, xn) cross section, we have demonstrated the ability of MUSIC to measure (α, xn) cross sections for A up to 100, therefore paving the way for further measurements with radioactive beams at ATLAS or the Facility for Rare Isotope Beams.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

New Limit for Neutrinoless Double-Beta Decay of 100 Mo from the CUPID-Mo Experiment

The CUPID-Mo experiment at the Laboratoire Souterrain de Modane (France) is a demonstrator for CUPID, the next-generation ton-scale cryogenic $0\nu\beta\beta$ experiment. It consists of a 4.2 kg array of 20 enriched Li$_{2}$$^{100}$MoO$_4$ scintillating bolometers to search for the lepton number violating process of $0\nu\beta\beta$ decay in $^{100}$Mo. With more than one year of operation (2.16 kg$\times$yr of physics data), no event in the region of interest and hence no evidence for $0\nu\beta\beta$ is observed. We report a new limit on the half-life of $0\nu\beta\beta$ decay in $^{100}$Mo of $T_{1/2} > 1.5 \times 10^{24}\,$yr at 90 % C.I. The limit corresponds to an effective Majorana neutrino mass $\langle m_{\beta\beta} \rangle$ $<$ (0.3--0.5)$\,$eV, dependent on the nuclear matrix element in the light Majorana neutrino exchange interpretation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Measurement of the 2 ν β β Decay Rate and Spectral Shape of Mo 100 from the CUPID-Mo Experiment

Neutrinoless double beta decay (0νββ) is a yet unobserved nuclear process that would demonstrate Lepton number violation, a clear evidence of beyond standard model physics. The process two neutrino double beta decay (2νββ) is allowed by the standard model and has been measured in numerous experiments. In this Letter, we report a measurement of 2νββ decay half-life of 100 Mo to the ground state of 100 Ru of [7.07±0.02(stat)±0.11(syst)]×10 18 yr by the CUPID-Mo experiment. With a relative precision of ±1.6% this is the most precise measurement to date of a 2νββ decay rate in 100 Mo. In addition, we constrain higher-order corrections to the spectral shape, which provides complementary nuclear structure information. We report a novel measurement of the shape factor ξ 3,1 =0.45±0.03(stat)±0.05(syst) based on a constraint on the ratio of higher-order terms from theory, which can be reliably calculated. This is compared to theoretical predictions for different nuclear models. Finally, we also extract the first value for the effective axial vector coupling constant obtained from a spectral shape study of 2νββ decay.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Facet Suppression in (100) GaAs Spalling via Use of a Nanoimprint Lithography Release Layer

Controlled spalling is an emerging technique developed for fast, scalable wafer reuse, but for the commonly used (100) GaAs substrate system, the process leaves large facets ranging from 5-10 µm on the wafer surface. Removing them for wafer reuse requires a costly re-polishing step that limits the cost savings that can be achieved with spalling as a wafer reuse technique. In this study, we investigate facet suppression in spalling of (100) GaAs by redirecting the fracture front along features created by buried nanoimprint lithography (NIL)-patterned SiO 2 . We show successful facet suppression using patterns that result in favorable fracture along the SiO 2 /GaAs interface. The results from this work show NIL patterned interlayers are a promising method for faceting suppression in (100) GaAs spalling.

controlled spalling↗
DOE OSTI2020

Model Package Report: Geoframework Model of the Hanford Site 100 Area

The purpose of the 100 Area Geoframework Model (GFM) is to provide a reasonable, consistent, and defensible three dimensional representation of the hydrostratigraphic units below the River Corridor at the Hanford Site to support contaminant fate and transport models. The GFM is a three dimensional representation of the subsurface geologic structure. From this, three dimensional geologic model-exported results, in the form of points or surfaces, are used as inputs to populate and assemble the various numerical model architectures. The objective of this report is to define the process used to produce a hydrostratigraphic model for the hydrostratigraphic units beneath the Hanford Site 100 Area. The GFM may support several other CH2M HILL Plateau Remediation Company project needs and objectives, including providing geologic information to support remedial investigations and actions and as a tool to present River Corridor geology and contaminant extents. The GFM was constructed based on information through 2019 available in the Integrated Data Management System, Hanford Environmental Information System, and the Hanford Site geologic contacts (GeoContacts) datasets. Revisions to the 100 Area GFM may occur to incorporate new data and information. Each version will be maintained in configuration control using date stamps for identifying supporting databases, figures, and interpretations. Supporting data include the final three dimensional geoframework surfaces, two dimensional structure and isopach maps, and all the geologic contact inputs and interpreted geologic log data. These final products provide a supporting set of geologic information that together allow the creation of the GFM. This information is managed, updated, and maintained via CH2M HILL Plateau Remediation Company under the Environmental Model Management Archive.

58 GEOSCIENCES↗
DOE OSTI2021

Real-time data reduction at 100 Tbps: Challenge and opportunity for AI-based data reduction for next-generation large-scale nuclear physics collider experiment

The modern large-scale nuclear physics (NP) experiments in high-energy particle colliders utilize streaming-readout electronics to digitize detector response at O(100) Tbps bandwidth. Prominent examples at Brookhaven National Lab (BNL) include the sPHENIX experiment at Relativistic Heavy Ion Collider (RHIC), which is under construction, and the experiments proposed for the Electron-Ion Collider (EIC), planned for the 2030s . One of the main challenges for these streaming readout systems is to manage the data rate with sufficient data reduction in real time so the end-data fit persistent storage for offline analysis, which is typically at O(1000) times smaller and O(100) Gbps. Such data reduction traditionally is achieved via real-time high level triggers, which select and save a small subset of collisions of interest. Although triggering is applicable to high energy collider experiments such as those at the Large Hardron Collider at CERN, it is insufficient for these nuclear physics experiments which study diverse collision topologies. And traditional triggering approach is inefficient to preserve the max information harvested from the operation of colliders that costs O(100)M per year to DOE. Meanwhile, in recent years, ML-based high-throughput data reduction has emerged as a promising approach to efficiently preserve max information for a given space of persistent storage, e.g. via AI data compression, feature extraction, and noise filtering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗