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DOE OSTI2015

Enhancing the stability of copper chromite catalysts for the selective hydrogenation of furfural with ALD overcoating (II) – Comparison between TiO2 and Al2O3 overcoatings

TiO2 atomic layer deposition (ALD) overcoatings were applied to copper chromite catalysts to increase the stability for 2-furfuraldehyde (“furfural”) hydrogenation. After overcoating, about 75% activity was preserved compared to neat copper chromite: much higher activity than an alumina ALD overcoated catalyst with a similar number of ALD cycles. The effects of ALD TiO2 on the active Cu nanoparticles were studied extensively using both in-situ TPR/isothermal-oxidation and in-situ furfural hydrogenation via Cu XAFS. The redox properties of Cu were modified only slightly by the TiO2 ALD overcoat. However, a subtle electronic interaction was observed between the TiO2 ALD layers and the Cu nanoparticles. With calcination at 500 °C the interaction between the TiO2 overcoat and the underlying catalyst is strong enough to inhibit migration and site blocking by chromite, but is sufficiently weaker than the interaction between the Al2O3 overcoat and copper chromite that it does not strongly inhibit the catalytic activity of the copper nanoparticles.

Zhang, Hongbo↗

DOE OSTI2020

OpenCGRA: An Open-Source Unified Framework for Modeling,Testing, and Evaluating CGRAs

Coarse-grained reconfigurable arrays (CGRAs),loosely defined as arrays of functional units (e.g, adder, sub-tractor, multiplier, divider, or larger multi-operation units, butsmaller than a general-purpose core) interconnected through aNetwork-on-Chip, provide higher flexibility than domain-specificASIC accelerators while offering increased hardware efficiencywith respect to fine-grained reconfigurable devices, such as FieldProgrammable Gate Arrays (FPGAs). The fast evolving fieldsof machine learning and edge computing, which are seeing acontinuous flow of novel algorithms and larger models, makeCGRAs ideal target architectures to allow domain specializationwithout loosing too much generality. They also generally offerquicker and more effective reconfigurability than FPGAs, po-tentially allowing adaptation during actual algorithm execution,and implement a dataflow programming paradigm that adaptswell to these emerging workloads. Designing and generating aCGRA, however, still requires to define the type and number ofthe specific functional units, implement their interconnect andthe network topology, and perform its simulation and validation,given a variety of workloads of interest.In this paper, we propose OpenCGRA, a Python-based unifiedframework that integrates generation, modeling, testing and eval-uation for CGRAs. OpenCGRA is the first open-source integratedframework able to support the full top-to-bottom design flow forspecializing and implementing CGRAs: modeling at different ab-straction levels (functional level, cycle level, register-transfer level),generation, simulation, testing at different granularities (unit test-ing, integration testing, property-based testing), and characteriza-tion (area, power, and timing). OpenCGRAs will be made availableon GitHub.

CGRA, synthesis↗

NASA NTRSDate not supplied

Analysis of Alternative Architectures for Cargo Lunar Landers

NASA’s Human Landing System (HLS) program has been working with commercial partners to develop human-class lunar landers to return the first American woman and next American man to the lunar surface in the mid 2020’s. In an effort to expand human presence beyond low Earth orbit, NASA’s Artemis program aims to facilitate a sustainable, long-term human presence in cis-lunar space. A component of this will require significant infrastructure to be delivered to the lunar surface. Delivering this infrastructure will require a significant lander capability that has yet to be developed. A thorough understanding of cargo lunar lander architectures is required such that select alternatives can be identified that best support the Artemis program’s objective of sustainability. The goal of this study is to aid NASA and its partners in the understanding of the cargo lunar lander trades space, as well as identify potential robust alternatives. The results will support NASA as it moves forward with key activities such as requirements formulation, agency strategic planning, and potential cargo lunar lander procurements. The study builds off of recent work performed by the Human Landing System program’s Architecture and Systems Analysis group to encompass a broad trade space of cargo lunar lander architecture alternatives. The current trade space as depicted by the morphological matrix and mission graph in Fig. 1 and Fig. 2, respectively, includes key alternative options that have become highly relevant due to current HLS activities and include on-orbit refueling, active cryogenic fluid management, Earth orbit aggregation, and global lunar access. The authors believe that there is also a statistically relevant impact of lander-payload configuration on the primary structure of the vehicle that could greatly impact alternative selection. Because of this, several conceptual lander-payload configurations will be evaluated to determine the level of impact. The current set of conceptual configurations are shown in Fig. 3 and Fig. 4. To aid the conceptual evaluation of these configurations, a catalogue of notional payloads has been developed that represent a wide range of masses and volumes that are expected to be delivered in support of a sustained human lunar presence, including pressurized and unpressurized rovers, surface habitats, power systems, and other support infrastructure. In order to execute this study in a timely fashion, a similar approach to that utilized in a similar 2019 study focused on 2024 human lunar sorties will be employed [1]. The team utilized a novel architecture synthesis framework currently being developed by NASA/MSFC to evaluate over 600,000 lunar lander architectures over a two month time frame [2]. From this large data set, varying ground rules and assumptions were applied as filters to explore the trade space to identify alternatives which exhibited robustness, as measured by launch vehicle payload margin, to absorb the natural growth that occurs during design maturation. The set of Earth-Moon system Delta-Vs assumed from the 2019 study, shown in Fig. 5, will be repurposed to accelerate model formulation for this effort. Additionally, current efforts in collaboration with the Georgia Institute of Technology’s Aerospace System Design Lab will be integrated to provide probabilistic modeling of the cargo lunar lander architectures to aid in identifying robust design alternatives [3]. The approach will help minimize potential impacts due to large levels of uncertainty inherent to pre phase-A conceptual design. By leveraging these past and present studies and partnerships, a highly detailed set of data can be generated in a short time period to aid NASA in the coming years to support the goal of a sustained human lunar presence.

Architectures↗

NASA NTRS1988

Enzymic synthesis of indole-3-acetyl-1-O-beta-d-glucose. I. Partial purification and characterization of the enzyme from Zea mays

The first enzyme-catalyzed reaction leading from indole-3-acetic acid (IAA) to the myo-inositol esters of IAA is the synthesis of indole-3-acetyl-1-O-beta-D-glucose from uridine-5'-diphosphoglucose (UDPG) and IAA. The reaction is catalyzed by the enzyme, UDPG-indol-3-ylacetyl glucosyl transferase (IAA-glucose-synthase). This work reports methods for the assay of the enzyme and for the extraction and partial purification of the enzyme from kernels of Zea mays sweet corn. The enzyme has an apparent molecular weight of 46,500 an isoelectric point of 5.5, and its pH optimum lies between 7.3 and 7.6. The enzyme is stable to storage at zero degrees but loses activity during column chromatographic procedures which can be restored only fractionally by addition of column eluates. The data suggest either multiple unknown cofactors or conformational changes leading to activity loss.

NASA Discipline Number 40-10↗

NASA NTRS1993

Mechanical stimulation of skeletal muscle generates lipid-related second messengers by phospholipase activation

Repetitive mechanical stimulation of cultured avian skeletal muscle increases the synthesis of prostaglandins (PG) E2 and F2 alpha which regulate protein turnover rates and muscle cell growth. These stretch-induced PG increases are reduced in low extracellular calcium medium and by specific phospholipase inhibitors. Mechanical stimulation increases the breakdown rate of 3H-arachidonic acid labelled phospholipids, releasing free 3H-arachidonic acid, the rate-limiting precursor of PG synthesis. Mechanical stimulation also increases 3H-arachidonic acid labelled diacylglycerol formation and intracellular levels of inositol phosphates from myo-[2-3H]inositol labelled phospholipids. Phospholipase A2 (PLA2), phosphatidylinositol-specific phospholipase C (PLC), and phospholipase D (PLD) are all activated by stretch. The stretch-induced increases in PG production, 3H-arachidonic acid labelled phospholipid breakdown, and 3H-arachidonic acid labelled diacylglycerol formation occur independently of cellular electrical activity (tetrodotoxin insensitive) whereas the formation of inositol phosphates from myo-[2-3H]inositol labelled phospholipids is dependent on cellular electrical activity. These results indicate that mechanical stimulation increases the lipid-related second messengers arachidonic acid, diacylglycerol, and PG through activation of specific phospholipases such as PLA2 and PLD, but not by activation of phosphatidylinositol-specific PLC.

NASA Discipline Number 40-40↗

DOE OSTI2014

In Situ Observation of Directed Nanoparticle Aggregation During the Synthesis of Ordered Nanoporous Metal in Soft Templates

The prevalent approach to developing new nanomaterials is a trial and error process of iteratively altering synthesis procedures and then characterizing the resulting nanostructures. This is fundamentally limited in that the growth processes that occur during synthesis can only be inferred from the final synthetic structure. Directly observing real-time nanomaterial growth provides unprecedented insight into the relationship between synthesis conditions and product evolution, and facilitates a mechanistic approach to nanomaterial development. Here we use in situ liquid stage scanning transmission electron microscopy to observe the growth of mesoporous palladium in a solvated block copolymer (BCP) template under various synthesis conditions, and ultimately determine a refined synthesis procedure that yields ordered pores. We find that at low organic solvent (tetrahydrofuran, THF) content, the BCP assembles into a rigid, cylindrical micelle array with a high degree of short-range order, but poor long-range order. Upon slowing the THF evaporation rate using a solvent-vapor anneal step, the long-range order is greatly improved. The electron beam induces nucleation of small particles in the aqueous phase around the micelles. The small particles then flocculate and grow into denser structures that surround the micelles, forming an ordered mesoporous structure. The microscope observations revealed that template disorder can be addressed prior to reaction, and is not invariably induced by the growth process itself, allowing us to more quickly optimize the synthetic method. This work was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830. This research was funded in part by: the Presidential Early Career Award for Scientist and Engineers for I.A., the University of California Academic Senate and the University of California Laboratory fee research grant, the Laboratory-Directed Research and Development program at Sandia National Laboratories, and the Chemical Imaging Initiative at Pacific Northwest National Laboratory. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

cylindrical micelle↗

DOE OSTI2014

The Lyα reference sample. I. Survey outline and first results for Markarian 259

The Lyα Reference Sample (LARS) is a substantial program with the Hubble Space Telescope (HST) that provides a sample of local universe laboratory galaxies in which to study the detailed astrophysics of the visibility and strength of the Lyαline of neutral hydrogen. Lyα is the dominant spectral line in use for characterizing high-redshift (z) galaxies. This paper presents an overview of the survey, its selection function, and HST imaging observations. The sample was selected from the combined GALEX+Sloan Digital Sky Survey catalog at z = 0.028-0.19, in order to allow Lyα to be captured with combinations of long-pass filters in the Solar Blind Channel (SBC) of the Advanced Camera for Surveys (ACS) onboard HST. In addition, LARS utilizes Hα and Hβ narrowband and u, b, i broadband imaging with ACS and the Wide Field Camera 3 (WFC3). In order to study galaxies in which large numbers of Lyα photons are produced (whether or not they escape), we demanded an Hα equivalent width W(Hα) ≥100 Å. The final sample of 14 galaxies covers far-UV (FUV, λ ∼ 1500 Å) luminosities that overlap with those of high-z Lyα emitters (LAEs) and Lyman break galaxies (LBGs), making LARS a valid comparison sample. We present the reduction steps used to obtain the Lyα images, including our LARS eXtraction software (LaXs), which utilizes pixel-by-pixel spectral synthesis fitting of the energy distribution to determine and subtract the continuum at Lyα. We demonstrate that the use of SBC long-pass-filter combinations increase the signal-to-noise ratio by an order of magnitude compared to the nominal Lyα filter available in SBC. To exemplify the science potential of LARS, we also present some first results for a single galaxy, Mrk 259 (LARS #1). This irregular galaxy shows bright and extended (indicative of resonance scattering) but strongly asymmetric Lyα emission. Spectroscopy from the Cosmic Origins Spectrograph on board HST centered on the brightest UV knot shows a moderate outflow in the neutral interstellar medium (probed by low ionization stage absorption features) and Lyα emission with an asymmetric profile. Radiative transfer modeling is able to reproduce the essential features of the Lyα line profile and confirms the presence of an outflow. From the integrated photometry we measure an Lyα luminosity of L {sub Lyα}=1.3 × 10{sup 42} erg s{sup –1} an equivalent width W(Lyα) = 45 Å and an FUV absolute magnitude M {sub FUV} = –19.2 (AB). Mrk 259 would hence be detectable in high-z Lyα and LBG surveys. The total Lyα escape fraction is 12%. This number is higher than the low-z average, but similar to that at z > 4, demonstrating that LARS provides a valid comparison sample for high-z galaxy studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Development of Novel Non-Pt Group Metal Electrocatalysts for PEM Fuel Cell Applications

The objective of this multi-institutional effort was to comprehensively pursue the goal of eliminating noble metal (Pt group metals, PGM) from the cathodic oxygen reduction reaction (ORR) electrode thereby providing a quantum leap in lowering the overall PGM loading in a polymer electrolyte fuel cell (PEMFC). The overall project scope encompassed (a) comprehensive materials discovery effort, (b) a concomitant effort to scale up these materials with very high ( ±5%) reproducibility, both intra and inter, (c) understanding mass transport in porous medium both in gas diffusion and micro-porous layers for enhanced areal activity, (d) understanding mechanistic aspects of active site structure and ORR electrocatalytic pathway. Overall project milestones and metrics were (a) first phase effort based on performance in oxygen where the project’s Go/No-Go decision point milestone of 100 mA/cm 2 at 0.8 V (internal resistance-free, iR-free) at 80°C, pure H 2 /O 2 , with 1.5 bar total pressure was met. Subsequently, the principle objectives were to (a) transition the project from H 2 /O 2 to H 2 /Air with slated target of exceeding 30 mA/cm 2 @ 0.8 V, 2.5 bar total pressure and an end of the project target of 1 A/cm 2 @ 0.4 V (same total pressure), both under 100% relative humidity. The target for catalyst material scale up was to achieve 100 g batch size at the end of the program. This scale up target had a quality control milestone of less than 5% variation of activity measured with H 2 /Air (2.5 bar total pressure) at 0.8 V. In addition, the project also aimed at arriving at a unified understanding of the nature of active sites in these catalysts as well as some preliminary understanding of the mechanistic pathway. Also addressed is the development of an integrated method for determination of mass transport parameters using a combination of Helox experiments and modeling of the gas diffusion media, especially the micro-porous layer on the gas diffusion electrode (GDE). Detailed aspects of technical metrics and milestones are provided in Table 1 of the final report. Besides the success in meeting the DOE milestones in areal activities for oxygen and air described above one of the key successes of this effort was in understanding the nature of the active site(s) and aspects of the ORR pathway. In this it should be noted that the materials discovery effort provided for use of unconventional approaches, some of which led to very active catalysts. This aspect is described in detail in the final report. From a mechanistic perspective, a combination spectroscopic techniques confirmed that the high activity observed for most pyrolyzed Fe-based catalysts, irrespective of the precursors materials (macrocycles or individual Fe, N, and C precursors), the synthesis method (wet chemical impregnation or SSM), and final Fe-species (with or without inorganic iron species), can mainly be attributed to a single active site: non-planar Fe-N 4 moiety embedded in distorted carbon matrix characterized by a high potential for the Fe 2+/3+ redox transition in acidic electrolyte/environment, which is likely formed via the covalent incorporation of distorted Fe-N4 moieties in the defective centers on the carbon basal plane or in armchair edges of two adjacent graphene layers. This Fe 2+ -N 4 active site at 0.3 V undergoes redox transition to a pentacoordinate HO₋Fe 3+ ₋N 4 at 0.90 V, and the adsorption of the *OH trigged by the Fe 2+ /Fe 3+ redox transition poisons the active sites, thereby providing experimental evidence of the redox mechanism. Moreover, a highly active MOF-based catalyst devoid of any Fe-N moieties was also developed, and the active sites were identified as nitrogen-doped carbon fibers with embedded iron particles that are not directly involved in the oxygen reduction pathway. The high ORR activity and durability of catalysts involving this site in fuel cells are attributed to the high density of active sites and the elimination or reduction of Fenton-type processes. The latter are initiated by hydrogen peroxide but are known to be accelerated by iron ions exposed to the surface, resulting in the formation of damaging free-radicals. We expect that the comprehensive understanding of the synthesis-products correlations, nature of active sites, and the reaction mechanisms acquired here by systematically studying a broad variety of M-N-C materials under in situ conditions will provide guidelines to rational design of this type of non-PGM catalysts.

08 HYDROGEN↗

DOE OSTI2021

High-Level Synthesis of Parallel Specifications Coupling Static and Dynamic Controllers

The increased need for efficient ways to implement domain-specific accelerators is driving design methodologies towards the use of abstractions higher than the Register Transfer Level (RTL). In this scenario, High Level Synthesis (HLS) plays a significant role by enabling the automatic generation of custom hardware accelerators starting from high level descriptions (e.g., C code). Conventional HLS tools exploit parallelism mostly at the Instruction Level (ILP). They statically schedule the input specifications, and build centralized Finite State Machine (FSM) controllers. However, aggressive exploitation of ILP in many applications has diminishing returns and, usually, centralized approaches do not efficiently exploit coarser parallelism because FSMs are inherently serial. In this paper we present a HLS framework able to synthesize applications that, beside ILP, also expose Task Level Parallelism (TLP). An application can expose TLP through annotations that identify the parallel functions (i.e., tasks). To generate accelerators that efficiently execute concur- rent tasks, we need to solve several issues: devise a mechanism to support concurrent execution flows, exploit memory parallelism, and manage synchronization. To support concurrent execution flows, we introduce a novel adaptive controller. The adaptive controller is composed of a set of interacting control elements that independently manage the execution of a single operation or function call. These control elements check dependencies and resource constraints at runtime, enabling as soon as possible execution. To support parallel access to shared memories and synchronization, we introduce a novel Hierarchical Memory Interface (HMI). With respect to previous solutions, the proposed interface supports multi-ported memories and atomic memory operations, which commonly occur in parallel programming. Our framework can generate the hardware implementation of C functions by employing two different approaches, depending on its characteristics. If a function exposes TLP, then the framework generates hardware implementations based on the adaptive controller. Otherwise, the framework implements the function by exploiting a more conventional FSM approach, which is optimized for ILP exploitation. We evaluate our framework on a set of parallel applications, and show substantial performance improvements (average speedup of 4.7) with limited area over- heads (average area increase of 5.48 times).

Castellana, Vito G.↗

DOE OSTI2021

High-Level Synthesis of Parallel Specifications Coupling Static and Dynamic Controllers

Castellana, Vito G.↗

DOE OSTI2022

Analysis of spin frustration in an Fe III 7 cluster using a combination of computational, experimental, and magnetostructural correlation methods

The synthesis, structure, and magnetic properties are reported for [Fe 7 O 3 (O 2 C t Bu) 9 (mda) 3 (H 2 O) 3 ] ( 1 ), where mdaH 2 is N -methyldiethanolamine. 1 was prepared from the reaction of [Fe 3 O(O 2 C t Bu) 6 (H 2 O) 3 ](NO 3 ) with mdaH 2 in a 1:~3 ratio in MeCN. The core of 1 consists of a central octahedral Fe III ion held within a non-planar Fe 6 loop by three μ 3 -O 2- and three μ 2 -RO - arms from the three mda 2- chelates. Variable-temperature dc and ac magnetic susceptibility studies revealed dominant antiferromagnetic coupling, leading to a ground state spin of S = 5 / 2 . The ground state was confirmed by a fit of magnetization data collected in the 0.1–7.0 T and 1.8–10.0 K ranges. The four Fe 2 pairwise exchange parameters ( J 1 - J 4 ) were estimated by independent methods: theoretical calculations using either broken symmetry energy differences (-46.3, -16.2, -3.9, and - 28.1 cm -1 , respectively) or Green’s function approximation methods (-41.4, -14.8, -13.2, and - 24.7 cm -1 ), and a magnetostructural correlation (MSC) previously developed for high nuclearity Fe III /O complexes (-39.5, -13.8, -6.7, and - 23.5 cm -1 ). Additionally, the J 1 - J 4 obtained from the MSC and theoretical methods were used with the program PHI to both simulate χ M T vs T as well as to serve as reasonable input values to fit the experimental data (-41.0, -11.4, -5.0, and - 27.3 cm -1 ). Analysis of the J ij led to identification of the spin frustration effects operative and the resultant spin vector alignments at each Fe III ion, thus allowing for the rationalization of the experimental ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Community Extreme Tonnage User Service (CETUS): A 5000 Ton Open Research Facility in the United States

Large sample volume 5000 ton multi-anvil presses have contributed to the exploration of deep Earth and planetary interiors, synthesis of ultra-hard and other novel materials, and serve as a sample complement to pressure and temperature regimes already attainable by diamond anvil cell experiments. However, no such facility exists on the North American continent. We propose the establishment of an open user facility for COMPRES members and the entire research community, with the unique capability of a 5000 ton (or more) press, supported by a host of extant co-located experimental and analytical laboratories and research staff. We offer wide range of complementary and/or preparatory experimental options. Any required synthesis of materials or follow up experiments can be carried out controlled atmosphere furnaces, piston cylinders, multi-anvil, or experimental impact apparatus. Additionally, our division houses two machine shops that would facilitate any modification or custom work necessary for development of CETUS, one for general fabrication and one located specifically within our experimental facilities. We also have a general sample preparation laboratory, specifically for experimental samples, that allows users to quickly and easily prepare samples for ebeam analyses and more. A service we can offer to COMPRES community members in general, and CETUS visiting users specifically, is a multitude of analytical instrumentation literally steps away from the experimental laboratories. This year we will be pursuing site funding of our laboratories through NASA's Planetary Science Directorate, which should result in substantial cost savings to all visiting users, and supports our mission of interagency cooperation for the enhancement of science for all (see companion PSAMS abstract). The PI is in a unique position as an employee of Jacobs Technology to draw funding from multiple sources, including those from industry and commerce. We submitted a Planetary Major Equipment proposal to the NASA Emerging Worlds solicitation for the full cost of a press, with competitive bids submitted from Sumitomo, Rockland Research, and Voggenreiter. Additional funding is currently being sought from industry sources through the Strategic Partnerships Office at NASA JSC, External Pursuits Program Office on the JETS contract, and Jacobs corporate in the United States. Internal funding is available for JETS contract personnel to travel to large press locations worldwide to study set-up and operations. We also anticipate a fortuitous cost savings in installation of the large press because plans are already underway for major renovations to the entire experimental petrology suite within the next 2 years in order to accommodate our growing user base. Our focus as contract staff is on serving the scientific needs of our users and collaborators. We are seeking community expert input on multiple aspects of this proposed facility, such as the press type and design, access management, immediate projects, and future innovation initiatives.

Danielson, L.↗

DOE OSTI2019

WVU’s contribution within the ZAPP collaboration on the Z Facility at Sandia National Laboratories: Final Technical Report

In Year 1, photoionized silicon spectroscopy experiments were designed and executed, with charge-state distribution and ionic column densities comparable to the circumsource environments of accretion-powered black holes. Charge-state distribution was measured with absorption spectroscopy, using the Z-pinch itself as backlight, and the photoionizing radiation flux was determined with x-ray power measurements, accounting appropriately for geometrical dilution. The emergent emission spectrum was measured with a high-sensitivity time-integrated spectrometer. The emission has been measured from plasmas with varying size to elucidate the radiation transport effects. Data and knowledge of the controlled experimental conditions were provided to collaborators who used different atomic kinetics spectral synthesis codes to predict the emission spectrum. In Years 2 and 3, multi-element (in layers) foil was used for diagnostic development. A framing mask was implemented into the configuration to aperture the radiation incident on the foil. The foil distance from the z-pinch was adjusted to achieve designed electron temperature and ultimately mounted directly on the Return-Current Cannister. A much higher ionization state was achieved, which is desirable for diagnostic development. In Year 4, significant data analysis took place. Astrophysics related projects were introduced "Seeking a full theory of Stark broadening at HED in the presence of crossed E and B fields for estimating surface gravity from line profiles in Magnetic White Dwarf (MWD) stars" and "Plasma collective effects in atomic kinetics calculations of lineshape, line position, and line amplitude" for inclusion into the ZAPP collaboration, but were declined by ZAPP leadership. During the grant period, WVU contributed to three proposals for a ZAPP Center of Excellence that were prepared and/or submitted in part or in full. (1) NSF Physics Frontier Center solicitation 16-561, PI / Director: A. Wootton, UTexas, "Center for experimental astrophysic"s (declined), (2) NSF Science and Technology Center solicitation 2017, PI/Director: D. Winget, UTexas, "Formation and Evolution of Planets, Stars and Galaxies and Extreme-Parameter Laboratory Astrophysics" (awaiting restoration of the solicitation after unexpected postponement), and (3) NNSA Stewardship Science Grant Program solicitation 81-112, PI/Director: D. Winget, UTexas, "Center for Astrophysical Plasma Properties" (submitted in 2017, awarded in 2018). Based on the work performed during the grant period, a new NNSA grant application to support a WVU project in ZAPP, "Spectroscopic methods to obtain electron density and electron temperature applied to soft x-ray absorption spectra from radiatively heated Z-pinch plasmas", was submitted in 2017 and funded in 2018.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRSDate not supplied

Probabilistic Modeling of a Three-Stage Human Landing System Architecture

Space Policy Directive-1 has led to NASA partnerships with commercial entities on procurement which includes the development of the Human Landing System (HLS) [1]. With the goal of delivering human crew to the lunar surface by 2024, system uncertainties become an important obstacle to the maturation of multiple new, driving technologies and mission concepts of the HLS program. As unmitigated uncertainties have previously led to failed development programs, these risks and their impacts must be understood and handled to ensure program success [2]. Sources of uncertainty include novel engine designs and configurations, increased reliance on cryogenic fluid management(CFM), and refueling technologies—which propagate as high-level performance metrics such as overall propellant mass and engine performance. Also, the occurrence of operational uncertainties—e.g. launch conditions or need to abort during the mission—can cause cascading effects on the rest of the mission that are difficult to definitively quantify, and are outside the scope of control. These concrete examples and other occurrences can be categorized as either epistemic or aleatory uncertainties.Epistemic uncertainty arises due to a lack of knowledge and can be alleviated with design and program maturation. Aleatory uncertainty is due to the inherent randomness of the system and cannot be directly reduced, unlike epistemic uncertainty. Robust design and probabilistic methods can compensate for aleatory effects. A taxonomy of uncertainty is referred to for this work [3]. In this paper, a probabilistic methodology to handle uncertainties has been demonstrated on a three-element HLS concept [1, 4], which allows tracking of current best estimates of the concept and assessment of concept design robustness against uncertainties. A sample case has been completed for this abstract, and an expansion on the methodology will be included in the final paper. This methodology has two key parts: first, the creation of a dynamic architecture model of a three-element HLS concept; and second, its use with surrogate modeling and range estimating techniques to capture and propagate uncertainties. This abstract will cover the basics of the approach used, and further details and justifications will be in the final paper.The mission profile associated with this three-element concept (Fig 1) was modeled as a set of mission events that facilitated mass changes, idles, or spacecraft maneuvers. The mission profile scope starts with each element’s NRHO orbit insertion and aggregation and ends at post-sortie rendezvous with Orion. More detail on the mission profile will be in the final paper. The DYnamic Rocket EQuation Tool (DYREQT), a space systems synthesis and sizing framework used by NASA, was used as the physics framework to model the HLS architecture for applying the probabilistic methodology [5, 6]. Specifically, a parametric representation of the lander, ascent, and transfer elements and the mission profile of each element was established, with vehicle and mission parameters available as inputs to allow for a dynamic model. Each vehicle stage was modeled with high-level performance metrics, using Isp and propellant mass fraction (PMF) to remain parametric. For the probabilistic analysis, uncertainties of interest within the HLS concept were enumerated and represented as parameters within the DYREQT model as inputs for vehicle stages or mission profile events. These parameters were frozen at their nominal values for the purposes of baselining architecture performance and sizing the vehicle appropriately based on reference documentation [1]. Range estimating—a probabilistic method that combines Monte Carlo sampling, focus on critical parameters, and heuristics to assess risk and opportunities—is traditionally used with Mass Equipment Lists (MELs), but has been adapted with operational parameters as well as vehicle parameters in theDYREQT model to capture mission uncertainty alongside vehicle uncertainty [7, 3]. This method was selected due to its application and insight on a system from a bottom-up perspective, independence from historical rules of thumb, and ability to generate sensitivities based on design decisions and uncertainties. As a sample case for the abstract, the boiloff rates of the vehicle elements and the loiter times during the mission (simulating launch time variations and changing window of opportunities) were used with range estimating to provide preliminary results. To perform the range estimation portion of this methodology (depicted in Fig. 3, further details in final paper), the DYREQT model was sampled using a Design of Experiments (DoE) to efficiently explore the architecture design space with respect to the sample set of uncertainty parameters; 5,000 cases via Latin Hypercube Sampling were computed on the DYREQT architecture model. Then, the results were used to create surrogate models, multivariate regressions that can visualize hypercube trends in the design space, of the architecture with respect to the uncertainty parameters. Range estimating was applied to the surrogates instead of the actual models, which saves computational expense due to the bulk of cases needed for the Monte Carlo simulation as part of range estimating. Uncertainty parameters were sampled independently from triangular distributions using the DoE ranges as ‘min’ and ‘max’, and the nominal value as ‘most likely’. Based engineering intuition, some uncertainty parameters are correlated—e.g. if the main propellant has a high boil-off rate, the oxidizer should follow suit as both are related to CFM technology.While a Monte Carlo simulation samples all inputs as independent, the results would show model correlations; thus, it is efficient to sample the inputs as correlated. Using a correlation matrix constructed for the uncertainty parameters, previously independent samples were transformed to perform a Correlated Monte Carlo. A table for the DoE ranges and probability distribution parameters is shown in Table 1, and more details on Correlated Monte Carlo Simulations will be discussed in the final paper. The model’s resulting DoE showed that multivariate polynomial equations fit via least squares method captured its behavior accurately for the sample case. For the Correlated Monte Carlo Simulation, a positive correlation between fuel and oxidizer boiloff rates was used as a demonstration. 10,000 cases were computed with the surrogates and the launched masses for each vehicle element was collated. The results can be displayed in a probability density function (PDF), showing the impact of the uncertainty parameters chosen. Integrating the PDFs will yield a cumulative distribution function (CDF) that shows the cumulative probability of a given value on the x-axis. For the sample case, the elements’ launch mass margin was calculated and represented in as CDFs, as a demonstrated representation of figures of merit for the HLS concept. For the lander and ascent elements, the NRHO mass insertion limit is 16t; the transfer element has a limit of 30t [1]. It can be seen with Figure 2 that this probabilistic methodology can provide insight into mass margin with respect to the uncertainties being modeled. Currently, the results show that the lander (descent) vehicle element has the most restrictive design space; it is the only element to show a 10% probability of negative margin. Further analysis on the Monte Carlo results will show sensitivities for driving constraints and parameters for architecture feasibility, which can lead to establishing potential mission rules.The combination of range estimating with a parametric architecture model for HLS demonstrated the capability of this probabilistic methodology in a sample case. As the HLS development progresses, this methodology has the potential for keeping current best estimates of architecture performance for awarded concepts due to the flexibility in DYREQT’s modeling framework and its parametric nature. Concept maturation and increased epistemic knowledge can be injected into the model probabilistic modeling, and thus continue to track probability of mission success.

Stephanie Y Zhu↗

DOE OSTI2016

Evolution of N-Coordinated Iron–Carbon (FeNC) Catalysts and Their Oxygen Reduction (ORR) Performance in Acidic Media at Various Stages of Catalyst Synthesis: An Attempt at Benchmarking

The objective of this study was to understand the role of iron and the heat treatment steps involved in nitrogen-coordinated iron-carbon (FeNC) catalyst synthesis. We have studied the oxygen reduction reaction (ORR) performance of these catalysts as they evolve from their most crude and inactive form to their most active form. Electrochemical half-cell and fuel cell tests suggest that the presence of Fe was crucial in these samples. The high-temperature heat treatment (once in argon and then in ammonia) at temperatures ≥950 °C were also critical in imparting these catalysts with their highest activity; however, significant loss of activity was observed with cycling and potential hold at 0.5 V for 100 h. In addition, acid-washing after the first or the second pyrolysis steps produced a marked decrease in ORR activity relative to their unwashed counterparts. We also report findings from our efforts towards benchmarking FeNC catalysts for oxygen reduction reaction electrocatalysis. Specifically, we focus on correlating the specific kinetic current (iK) at 0.75 V to electrochemically accessible surface area (EASA) and roughness factor (RF) determined from electrochemical double layer capacitance measurements. 57 Fe Mössbauer spectroscopy was employed to shed light into the nature of active sites in FeNC catalysts and provide insights into their deactivation behavior caused by acid-washing. The results suggest planar FeN 4 doublet (Fe 2+ , low spin) as an active site in these materials, which may be leached away in acid, explaining their decreased activity after acid washing. Results for characterization experiments using X-ray photoelectron spectroscopy, temperature programmed oxidation and X-ray absorption spectroscopy, superconducting quantum interference device magnetometry are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Pyrochlore-type lanthanide titanates and zirconates: Synthesis, structural peculiarities, and properties

This contribution provides a thorough examination of the structural characteristics of pyrochlore-type lanthanide titanates and zirconates Ln2Ti2O7 and Ln2Zr2O7, across various length scales. This paper also examines their processing, interesting physical properties (electrical, magnetic, and thermal characteristics), and responses to high pressure and ion irradiation. Brief sections on the elemental oxides' crystal chemistry, pertinent phase diagrams, and energetics of defect formation are also provided. Pyrochlore-type Ln2Ti2O7 and Ln2Zr2O7 stand out as truly multifunctional materials. Moreover, they have emerged as fascinating materials due to magnetic geometrical frustration, arising from the ordering of magnetic Ln3+ and non-magnetic Ti4+ (or Zr4+) cations into separate, interpenetrating lattices of corner-sharing tetrahedra. This results in a diverse array of exotic magnetic ground states, such as spin-ice (e.g., Dy2Ti2O7 or Ho2Ti2O7) or quantum spin ice (e.g., Tb2Ti2O7), observed at both low and room temperatures. They also exhibit varied electrical and electrochemical characteristics. Some members such as Gd2Zr2O7, function as fast ion conductors with a conductivity (σ) of ≈10−2 S·cm−1 at 800 °C and activation energy (Ea) ranging from 0.85 to 1.52 eV, depending on the degree of structural disorder. Others, such as Gd2TiMoO7, are mixed ionic-electronic conductors with σ ≈ 25 S·cm−1 at 1000 °C, making them promising candidate materials for applications in energy conversion and storage devices and oxygen separation membranes. Their exceptionally low thermal conductivity (e.g., κ ∼ 1.1–1.7 W·m−1·K−1 between 700 and 1200 °C for Ln2Zr2O7), close to the glass-like lower limit of highly disordered solids, positions them as valuable materials for thermal barrier coatings. They can also effectively accommodate actinides (e.g., Pu, Np, Cm, Am) in solid solutions and sustain prolonged exposure to radiation due to alpha-decay events, while preserving the integrity of the periodic atomic structure. Proposed as major components in actinide-bearing ceramics, they contribute to the long-term immobilization and disposal of long-lived waste radionuclides from nuclear programs. Some of these properties are displayed simultaneously, opening avenues for new applications. Despite the wealth of data available in the literature, this review highlights the need for a better understanding of order/disorder processes in pyrochlore-type materials and the influence of the structural length scale on their physical and chemical properties. Recent experimental evidence has revealed that pyrochlore short-range structure is far more complex than originally thought. Moreover, pyrochlore local structure is now believed to include short-range, lower symmetry, ordered domains, such as the orthorhombic weberite-type of structure. Notably, short- and long-range structures appear decoupled across different length scales and temperature regimes, and these differences persist even in well-ordered samples. We believe that the pyrochlore structure offers a unique opportunity for examining the interplay between chemical composition, defect chemistry, and properties. In Memoriam: Rodney C. Ewing, Fondly Remembered.

Physics↗

DOE OSTI2017

Plasmonic Control of Radiation and Absorption Processes in Semiconductor Quantum Dots

This document reviews a research program funded by the DOE Office of Science, which has been focused on the control of radiation and absorption processes in semiconductor photonic materials (including III-nitride quantum wells and quantum dots), through the use of specially designed metallic nanoparticles (NPs). By virtue of their strongly confined plasmonic resonances (i.e., collective oscillations of the electron gas), these nanostructures can concentrate incident radiation into sub-wavelength “hot spots” of highly enhanced field intensity, thereby increasing optical absorption by suitably positioned absorbers. By reciprocity, the same NPs can also dramatically increase the spontaneous emission rate of radiating dipoles located within their hot spots. The NPs can therefore be used as optical antennas to enhance the radiation output of the underlying active material and at the same time control the far-field pattern of the emitted light. The key accomplishments of the project include the demonstration of highly enhanced light emission efficiency as well as plasmonic collimation and beaming along geometrically tunable directions, using a variety of plasmonic excitations. Initial results showing the reverse functionality (i.e., plasmonic unidirectional absorption and photodetection) have also been generated with similar systems. Furthermore, a new paradigm for the near-field control of light emission has been introduced through rigorous theoretical studies, based on the use of gradient metasurfaces (i.e., optical nanoantenna arrays with spatially varying shape, size, and/or orientation). These activities have been complemented by materials development efforts aimed at the synthesis of suitable light-emitting samples by molecular beam epitaxy. In the course of these efforts, a novel technique for the growth of III-nitride quantum dots has also been developed (droplet heteroepitaxy), with several potential advantages in terms of compositional and geometrical control. The results of these studies provide fundamental new understanding of optical processes at the nanoscale, including near-field energy transfer between quantum emitters and photonic nanostructures, dissipation phenomena of plasmonic excitations, and radiation from nanoantennas. Furthermore, they may open the way to entirely new device concepts and applications, in a broad range of disciplines including optoelectronics, sensing, spectroscopy, photovoltaics, and quantum information science. A specific application of particularly strong relevance to the DOE mission is the development of energy efficient LED active materials for solid-state lighting, based on plasmonic enhancement effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

The QICK (Quantum Instrumentation Control Kit): Readout and control for qubits and detectors

We introduce a Xilinx RF System-on-Chip (RFSoC)-based qubit controller (called the Quantum Instrumentation Control Kit, or QICK for short), which supports the direct synthesis of control pulses with carrier frequencies of up to 6 GHz. The QICK can control multiple qubits or other quantum devices. The QICK consists of a digital board hosting an RFSoC field-programmable gate array, custom firmware, and software and an optional companion custom-designed analog front-end board. We characterize the analog performance of the system as well as its digital latency, important for quantum error correction and feedback protocols. We benchmark the controller by performing standard characterizations of a transmon qubit. We achieve an average gate fidelity of ℱ avg =99.93%. All of the schematics, firmware, and software are open-source.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗