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NASA NTRS1986

Fault tolerant control laws

A systematic procedure for the synthesis of fault tolerant control laws to actuator failure has been presented. Two design methods were used to synthesize fault tolerant controllers: the conventional LQ design method and a direct feedback controller design method SANDY. The latter method is used primarily to streamline the full-state Q feedback design into a practical implementable output feedback controller structure. To achieve robustness to control actuator failure, the redundant surfaces are properly balanced according to their control effectiveness. A simple gain schedule based on the landing gear up/down logic involving only three gains was developed to handle three design flight conditions: Mach .25 and Mach .60 at 5000 ft and Mach .90 at 20,000 ft. The fault tolerant control law developed in this study provides good stability augmentation and performance for the relaxed static stability aircraft. The augmented aircraft responses are found to be invariant to the presence of a failure. Furthermore, single-loop stability margins of +6 dB in gain and +30 deg in phase were achieved along with -40 dB/decade rolloff at high frequency.

Ly, U. L.↗

NASA NTRS2002

Use of Collocated KWAJEX Satellite, Aircraft, and Ground Measurements for Understanding Ambiguities in TRMM Radiometer Rain Profile Algorithm

Coordinated ground, aircraft, and satellite observations are analyzed from the 1999 TRMM Kwajalein Atoll field experiment (KWAJEX) to better understand the relationships between cloud microphysical processes and microwave radiation intensities in the context of physical evaluation of the Level 2 TRMM radiometer rain profile algorithm and uncertainties with its assumed microphysics-radiation relationships. This talk focuses on the results of a multi-dataset analysis based on measurements from KWAJEX surface, air, and satellite platforms to test the hypothesis that uncertainties in the passive microwave radiometer algorithm (TMI 2a12 in the nomenclature of TRMM) are systematically coupled and correlated with the magnitudes of deviation of the assumed 3-dimensional microphysical properties from observed microphysical properties. Re-stated, this study focuses on identifying the weaknesses in the operational TRMM 2a12 radiometer algorithm based on observed microphysics and radiation data in terms of over-simplifications used in its theoretical microphysical underpinnings. The analysis makes use of a common transform coordinate system derived from the measuring capabilities of the aircraft radiometer used to survey the experimental study area, i.e., the 4-channel AMPR radiometer flown on the NASA DC-8 aircraft. Normalized emission and scattering indices derived from radiometer brightness temperatures at the four measuring frequencies enable a 2-dimensional coordinate system that facilities compositing of Kwajalein S-band ground radar reflectivities, ARMAR Ku-band aircraft radar reflectivities, TMI spacecraft radiometer brightness temperatures, PR Ku-band spacecraft radar reflectivities, bulk microphysical parameters derived from the aircraft-mounted cloud microphysics laser probes (including liquid/ice water contents, effective liquid/ice hydrometeor radii, and effective liquid/ice hydrometeor variances), and rainrates derived from any of the individual ground, aircraft, or satellite algorithms applied to the radar or radiometer measurements, or their combination. The results support the study's underlying hypothesis, particularly in context of ice phase processes, in that the cloud regions where the 2a12 algorithm's microphysical database most misrepresents the microphysical conditions as determined by the laser probes, are where retrieved surface rainrates are most erroneous relative to other reference rainrates as determined by ground and aircraft radar. In reaching these conclusions, TMI and PR brightness temperatures and reflectivities have been synthesized from the aircraft AMPR and ARMAR measurements with the analysis conducted in a composite framework to eliminate measurement noise associated with the case study approach and single element volumes obfuscated by heterogeneous beam filling effects. In diagnosing the performance of the 2a12 algorithm, weaknesses have been found in the cloud-radiation database used to provide microphysical guidance to the algorithm for upper cloud ice microphysics. It is also necessary to adjust a fractional convective rainfall factor within the algorithm somewhat arbitrarily to achieve satisfactory algorithm accuracy.

Smith, Eric A.↗

DOE OSTI2020

Multichannel spectral estimation in acoustics: A state-space approach

Spectral estimation is a necessary methodology to analyze the frequency content of noisy data sets especially in acoustic applications. Many spectral techniques have evolved starting with the classical Fourier transform methods based on the well-known Wiener-Khintchine relationship relating the covariance-to-spectral density as a transform pair culminating with more elegant model-based parametric techniques that apply prior knowledge of the data to produce a high-resolution spectral estimate. Multichannel spectral representations are a class of both nonparametric, as well as parametric, estimators that provide improved spectral estimates. In any case, classical nonparametric multichannel techniques can provide reasonable estimates when coupled with peak-peaking methods as long as the signal levels are reasonably high. Furthermore, parametric multichannel methods can perform quite well in low signal level environments even when applying simple peak-picking techniques. In this paper, the performance of both nonparametric (periodogram) and parametric (state-space) multichannel spectral estimation methods are investigated when applied to both synthesized noisy structural vibration data as well as data obtained from a sounding rocket flight. It is demonstrated that for the multichannel problem, state-space techniques provide improved performance, offering a parametric alternative compared to classical methods.

42 ENGINEERING↗

NASA NTRS2002

Variability and Predictability of Land-Atmosphere Interactions: Observational and Modeling Studies

The overall goal of this project is to increase our understanding of seasonal to interannual variability and predictability of atmosphere-land interactions. The project objectives are to: 1. Document the low frequency variability in land surface features and associated water and energy cycles from general circulation models (GCMs), observations and reanalysis products. 2. Determine what relatively wet and dry years have in common on a region-by-region basis and then examine the physical mechanisms that may account for a significant portion of the variability. 3. Develop GCM experiments to examine the hypothesis that better knowledge of the land surface enhances long range predictability. This investigation is aimed at evaluating and predicting seasonal to interannual variability for selected regions emphasizing the role of land-atmosphere interactions. Of particular interest are the relationships between large, regional and local scales and how they interact to account for seasonal and interannual variability, including extreme events such as droughts and floods. North and South America, including the Global Energy and Water Cycle Experiment Continental International Project (GEWEX GCIP), MacKenzie, and LBA basins, are currently being emphasized. We plan to ultimately generalize and synthesize to other land regions across the globe, especially those pertinent to other GEWEX projects.

Roads, John↗

DOE OSTI2025

Synthesis, Properties, and Electrochemical Proton Reduction of a Homoleptic Tetrathiolato Ni-Site Model of [NiFe]-Hydrogenase

[NiFe]-hydrogenase enzymes process H 2 at a nonplanar tetracysteinato-Ni site, the sole participator in proton binding/redox chemistry during turnover. With the objective of assessing whether a simple tetrahedral/ tetrathiolato-Ni 2+ core could promote H 2 evolution reaction (HER), we synthesized (Et 4 N) 2 [Ni(S-p-CF 3 −Ph) 4 ] (1) employing para-trifluoromethylbenzenethiolate ( − S-p-CF 3 −Ph) as a Ni-site analog of [NiFe]-hydrogenase. Spectroscopic measurements and X-ray crystallography confirm the distorted tetrahedral geometry of 1. Dissolution of 1 results in partial thiolate dissociation and formation of S,S-bridged complexes such as (Et 4 N) 2 [Ni 2 (S-p-CF 3 −Ph) 6 ] (3) among other ill-defined species. Dissociation is further accelerated in the presence of Brønsted acids, complicating the assessment of 1 for proton reduction. However, this dissociation/proton instability is suppressed in the presence of additional thiolate ligand to ensure tetrahedral/tetrathiolato 1 persists in solution. Electrochemical HER activity was evaluated by monitoring the current response of an MeCN solution of 1/ excess thiolate after sequential titration with a weak Brønsted acid (acetic acid). The results suggest that 1 is a modest electrocatalyst for the HER with a turnover frequency of 14.5 ± 3.6 s −1 and an overpotential of 0.72 ± 0.02 V. Control experiments and supplementary DFT computations indicate that 1, or a species derived from 1, is responsible for the HER and suggest an ECCE-type mechanism.

Evolution reactions↗

NASA NTRS2003

Magnetic Microspheres and Tissue Model Studies for Therapeutical Applications

Hyperthermia is a well known cancer therapy and consists of heating a tumor region to the elevated temperatures in the range of 40-45 C for an extended period of time (2-8 hours). This leads to thermal inactivation of cell regulatory and growth processes with resulting widespread necrosis, carbonization and coagulation. Moreover, heat boosts the tumor response to other treatments such as radiation, chemotherapy or immunotherapy. Of particular importance is careful control of generated heat in the treated region and keeping it localized. Higher heating, to about 56 C can lead to tissue thermo-ablation. With accurate temperature control, hyperthermia has the advantage of having minimal side effects. Several heating techniques are utilized for this purpose, such as whole body hyperthermia, radio-frequency (RF) hyperthermia, ultrasound technique, inductive microwave antenna hyperthermia, inductive needles (thermoseeds), and magnetic fluid hyperthermia (MFH).MFH offers many advantages as targeting capability by applying magnets. However, this technology still suffers significant inefficiencies due to lack of thermal control. This paper will provide a review of the topic and outline the ongoing work in this area. The main emphasis is in devising ways to overcome the technical difficulty in hyperthermia breast therapy of achieving a uniform therapeutic temperature over the required region of the body and holding it steady for an extended period (2-3 hours). The basic shortcomings of the presently utilized heating methods stem from the non-uniform thermal properties of the tissue and the point heating characteristics of the techniques without any thermal control. Our approach is to develop a novel class of magnetic fluids, which have inherent thermoregulating properties. We have identified a few magnetic alloys which can serve as suitable nano to micron-size particle material. The objective is to synthesize, characterize and evaluate the efficacy of Thermo Regulating Magnetic Fluids (TRMF) for hyperthermia therapy. The development of a tissue model and testing the fluid dynamics of particle motion, settling, distribution in the tissue matrix and heat generation will be discussed.

Ramachandran, N.↗

DOE OSTI2022

Energy-resolved and time-dependent unimolecular dissociation of hydroperoxyalkyl radicals (˙QOOH)

Hydroperoxyalkyl radicals (˙QOOH) are transient intermediates in the atmospheric oxidation of volatile organic compounds and combustion of hydrocarbon fuels in low temperature (<1000 K) environments. The carbon-centered ˙QOOH radicals are a critical juncture in the oxidation mechanism, but have generally eluded direct experimental observation of their structure, stability, and dissociation dynamics. Recently, this laboratory demonstrated that a prototypical ˙QOOH radical [˙CH 2 (CH 3 ) 2 COOH] can be synthesized by an alternative route, stabilized in a pulsed supersonic expansion, and characterized by its infrared (IR) spectroscopic signature and unimolecular dissociation rate to OH radical and cyclic ether products. The present study focuses on a partially deuterated ˙QOOD analog ˙CH 2 (CH 3 ) 2 COOD, generated in the laboratory by H-atom abstraction from partially deuterated tert-butyl hydroperoxide, (CH 3 ) 3 COOD. IR spectral features associated with jet-cooled and isolated ˙QOOD radicals are observed in the vicinity of the transition state (TS) barrier leading to OD radical and cyclic ether products. Furthermore, the overtone OD stretch (2ν OD ) of ˙QOOD is identified by IR action spectroscopy with UV laser-induced fluorescence detection of OD products. Direct time-domain measurement of the unimolecular dissociation rate for ˙QOOD (2ν OD ) extends prior rate measurements for ˙QOOH. Partial deuteration results in a small increase in the TS barrier predicted by high level electronic structure calculations due to changes in zero-point energies; the imaginary frequency is unchanged. Comparison of the unimolecular decay rates obtained experimentally with those predicted theoretically for both ˙QOOH and ˙QOOD confirm that unimolecular decay is enhanced by heavy-atom tunneling involving simultaneous O–O bond elongation and C–C–O angle contraction along the reaction pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Development of observation-based global multilayer soil moisture products for 1970 to 2016

Abstract. Soil moisture (SM) datasets are critical to understanding the global water, energy, and biogeochemical cycles and benefit extensive societal applications. However, individual sources of SM data (e.g., in situ and satellite observations, reanalysis, offline land surface model simulations, Earth system model – ESM – simulations) have source-specific limitations and biases related to the spatiotemporal continuity, resolutions, and modeling and retrieval assumptions. Here, we developed seven global, gap-free, long-term (1970–2016), multilayer (0–10, 10–30, 30–50, and 50–100 cm) SM products at monthly 0.5∘ resolution (available at https://doi.org/10.6084/m9.figshare.13661312.v1; Wang and Mao, 2021) by synthesizing a wide range of SM datasets using three statistical methods (unweighted averaging, optimal linear combination, and emergent constraint). The merged products outperformed their source datasets when evaluated with in situ observations (mean bias from −0.044 to 0.033 m3 m−3, root mean square errors from 0.076 to 0.104 m3 m−3, Pearson correlations from 0.35 to 0.67) and multiple gridded datasets that did not enter merging because of insufficient spatial, temporal, or soil layer coverage. Three of the new SM products, which were produced by applying any of the three merging methods to the source datasets excluding the ESMs, had lower bias and root mean square errors and higher correlations than the ESM-dependent merged products. The ESM-independent products also showed a better ability to capture historical large-scale drought events than the ESM-dependent products. The merged products generally showed reasonable temporal homogeneity and physically plausible global sensitivities to observed meteorological factors, except that the ESM-dependent products underestimated the low-frequency temporal variability in SM and overestimated the high-frequency variability for the 50–100 cm depth. Based on these evaluation results, the three ESM-independent products were finally recommended for future applications because of their better performances than the ESM-dependent ones. Despite uncertainties in the raw SM datasets and fusion methods, these hybrid products create added value over existing SM datasets because of the performance improvement and harmonized spatial, temporal, and vertical coverages, and they provide a new foundation for scientific investigation and resource management.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2018

Toward a NASA Deep Space Optical Communications System

As discussed at SpaceOps in 2016, we expect the data rates from deep space missions to increase approximately one order of magnitude per decade for the next 50 years. The first order of magnitude improvement will come from existing plans for radio frequency (RF) communications including enhancements to both spacecraft and Deep Space Network (DSN) facilities. The next two orders of magnitude are predicted to come from the introduction of deep space optical communications. Studies indicate that optical receive apertures of between 8m12m are desired. The large cost of dedicated receive telescopes makes this method unrealistic – at least in the near-term. The cost of large optical ground terminals is driven primarily by the cost of the optics and by the cost of a stable structure for the telescope. We propose a novel hybrid design in which existing DSN 34m beam waveguide (BWG) radio antennas can be modified to include an 8m equivalent optical primary. By utilizing a low-cost segmented spherical mirror optical design, pioneered by the optical astronomical community, and by exploiting the already existing extremely stable large radio aperture structures in the DSN, we can minimize both of these cost drivers for implementing large optical communications ground terminals. Two collocated hybrid RF/optical antennas could be arrayed to synthesize the performance of an 11.3m receive aperture to support more capable or more distant space missions or used separately to communicate with two optical spacecraft simultaneously. NASA is in the midst of building six new 34m BWG antennas in the DSN. The final two are planned to be built at the DSN Goldstone, California and Canberra complexes. We are now investigating building these last two antennas as RF/optical hybrids. By delaying their operational dates by two years, we would be able to add the 8m optical receive capability for these two antennas while fitting within existing budgetary constraints. This paper describes the hybrid antenna design, the technical challenges being addressed, and plan for using this concept, together with ongoing work on optical flight terminals, to infuse operation optical communications into deep space missions.

Cornwell, Donald M.↗

NASA NTRS2012

All Sky Search for Gravitational-Wave Bursts in the Second Joint LIGO-Virgo Run

We present results from a search for gravitational-wave bursts in the data collected by the LIGO and Virgo detectors between July 7, 2009 and October 20, 2010: data are analyzed when at least two of the three LIGO-Virgo detectors are in coincident operation, with a total observation time of 207 days. The analysis searches for transients of duration approx. < 1 s over the frequency band 64-5000 Hz, without other assumptions on the signal wa.veform, polarization, direction or occurrence time. All identified events are c.onsistent with the expected accidental background. We set frequentist upper limits on the rate of gravitational-wave bursts by combining this search with the previous LIGOVirgo search on the data collected "between November 2005 and October 2007. The upper limit on the rate of strong gravita.tional-wave bursts at the Earth is 1.3 events per year at 90% confidence. We also present upper limits on source rate density per yea.r and Mpc3 for sample popula.tions of standard-candle sources. As in the previous joint run, typical sensitivities of the search in terms of the root-sum-squared strain amplitude for these waveforms lie in the range approx 5 x 10(exp -22 Hz(exp-1/2) approx 1 X 10(exp -20) Hz(exp -1/2) . The combination of the two joint runs entails the most sensitive all-sky search for generic gravitational-wave bursts and synthesizes the results achieved by the initial generation of interferometric detectors.

Abadie, J.↗

DOE OSTI2021

Crystal structure of silver pentazolates AgN 5 and AgN 6

Silver pentazolate, a high energy density compound containing the cyclo-N 5 – anion, has recently been synthesized under ambient conditions. However, due to high sensitivity to irradiation, its crystal structure has not been determined. In this work, silver–nitrogen crystalline compounds under ambient conditions and at high pressures, up to 100 GPa, are predicted and characterized by performing first-principles evolutionary crystal structure searching with variable stoichiometry. It is found that newly discovered AgN 5 and AgN 6 are the only thermodynamically stable silver–nitrogen compounds at pressures between 42 and 80 GPa. In contrast to AgN 5 , the pentazolate AgN 6 compound contains N 2 diatomic molecules in addition to cyclo-N 5 – . These AgN 5 and AgN 6 crystals are metastable under ambient conditions with positive formation enthalpies of 54.95 kJ mol –1 and 46.24 kJ mol –1 , respectively. Here, the underlying cause of the stability of cyclo-N 5 – silver pentazolates is the enhanced aromaticity enabled by the charge transfer from silver atoms to nitrogen rings. To aid in the experimental identification of these materials, calculated Raman spectra are reported at ambient pressure: the frequencies of N 5 – vibrational modes of AgN 5 are in good agreement with those measured in the experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Laser Materials Processing for NASA's Aerospace Structural Materials

Lasers are useful for performing operations such as joining, machining, built-up freeform fabrication, and surface treatment. Due to the multifunctional nature of a single tool and the variety of materials that can be processed, these attributes are attractive in order to support long-term missions in space. However, current laser technology also has drawbacks for space-based applications. Specifically, size, power efficiency, lack of robustness, and problems processing highly reflective materials are all concerns. With the advent of recent breakthroughs in solidstate laser (e.g., diode-pumped lasers) and fiber optic technologies, the potential to perform multiple processing techniques in space has increased significantly. A review of the historical development of lasers from their infancy to the present will be used to show how these issues may be addressed. The review will also indicate where further development is necessary to realize a laser-based materials processing capability in space. The broad utility of laser beams in synthesizing various classes of engineering materials will be illustrated using state-of-the art processing maps for select lightweight alloys typically found on spacecraft. Both short- and long-term space missions will benefit from the development of a universal laser-based tool with low power consumption, improved process flexibility, compactness (e.g., miniaturization), robustness, and automation for maximum utility with a minimum of human interaction. The potential advantages of using lasers with suitable wavelength and beam properties for future space missions to the moon, Mars and beyond will be discussed. The laser processing experiments in the present report were performed using a diode pumped, pulsed/continuous wave Nd:YAG laser (50 W max average laser power), with a 1064 nm wavelength. The processed materials included Ti-6AI-4V, Al-2219 and Al-2090. For Phase I of this project, the laser process conditions were varied and optimized to see the effects on melt-quenching, cladding/alloying (using the pre-placed powder technique), and cutting. Key parameters such laser power, pulse repetition frequency, process speed, and shield gas flow and the observed process characteristics such as plasma formation during laser/material interaction, have been reported for all experimental runs. Preliminary materials characterization of select samples was carried out using various microscopy, diffraction, spectroscopy and microhardness test methods, and reported. Select nitridation results of Ti-6AI-4V using nitrogen assist gas indicated the successful formation of hard titanium nitrides with much higher hardness (2180 kg/sq mm). A cost-effective and simple powder delivery system has been successfully fabricated for the further experimentation in Phase H.

Nagarathnam, Karthik↗

NASA NTRS1988

Random Process Simulation for stochastic fatigue analysis

A simulation technique is described which directly synthesizes the extrema of a random process and is more efficient than the Gaussian simulation method. Such a technique is particularly useful in stochastic fatigue analysis because the required stress range moment E(R sup m), is a function only of the extrema of the random stress process. The family of autoregressive moving average (ARMA) models is reviewed and an autoregressive model is presented for modeling the extrema of any random process which has a unimodal power spectral density (psd). The proposed autoregressive technique is found to produce rainflow stress range moments which compare favorably with those computed by the Gaussian technique and to average 11.7 times faster than the Gaussian technique. The autoregressive technique is also adapted for processes having bimodal psd's. The adaptation involves using two autoregressive processes to simulate the extrema due to each mode and the superposition of these two extrema sequences. The proposed autoregressive superposition technique is 9 to 13 times faster than the Gaussian technique and produces comparable values for E(R sup m) for bimodal psd's having the frequency of one mode at least 2.5 times that of the other mode.

Larsen, Curtis E.↗

DOE OSTI2020

Copper Clusters Containing Hydrides in Trigonal Pyramidal Geometry

Structurally precise copper hydrides [Cu 11 H 2 {S 2 P(O i Pr) 2 } 6 (C≡CR) 3 ], R = Ph (1), C 6 H 4 F (2), and C 6 H 4 OMe (3), were first synthesized from the polyhydrido copper cluster [Cu 20 H 11 {S 2 P(O i Pr) 2 } 9 ] with nine equivalents of terminal alkynes. Later, their isolated yields were significantly improved by direct synthesis from [Cu(CH 3 CN) 4 ](PF 6 ), [NH 4 ][S 2 P(O i Pr) 2 ], NaBH 4 , and alkynes along with NEt 3 in THF. 1, 2, and 3 were fully characterized by single-crystal X-ray diffraction, ESI-MS, and multinuclear NMR spectroscopy. All three clustershave 11 copper atoms, adopting 3,3,4,4,4-pentacapped trigonal prismatic geometry, with two hydrides inside the Cu 11 cage, the position of which was ascertained by a single-crystal neutron diffraction structure of cluster 1 co-crystallized with a [Cu 7 (H){S 2 P(O i Pr) 2 } 6 ] (4) cluster. Six dithiophosphate and three alkynyl ligands stabilize the Cu 11 H 2 core in which the two hydrides adopt a trigonal pyramidal coordination mode. This coordination mode is so far unprecedented for hydride. The 1 H NMR resonance frequency of the two hydrides appears at 4.8 ppm, a value further confirmed by 2 H NMR spectroscopy for their deuteride derivatives [Cu 11 (D) 2 {S 2 P(O i Pr) 2 } 6 (C≡CR) 3 ]. A DFT investigation allows understanding the bonding within this new type of copper(I) hydrides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2010

NASA Tech Briefs, July 2010

Topics covered include: Wirelessly Interrogated Wear or Temperature Sensors; Processing Nanostructured Sensors Using Microfabrication Techniques; Optical Pointing Sensor; Radio-Frequency Tank Eigenmode Sensor for Propellant Quantity Gauging; High-Temperature Optical Sensor; Integral Battery Power Limiting Circuit for Intrinsically Safe Applications; Configurable Multi-Purpose Processor; Squeezing Alters Frequency Tuning of WGM Optical Resonator; Automated Computer Access Request System; Range Safety for an Autonomous Flight Safety System; Fast and Easy Searching of Files in Unisys 2200 Computers; Parachute Drag Model; Evolutionary Scheduler for the Deep Space Network; Modular Habitats Comprising Rigid and Inflatable Modules; More About N2O-Based Propulsion and Breathable-Gas Systems; Ultrasonic/Sonic Rotary-Hammer Drills; Miniature Piezoelectric Shaker for Distribution of Unconsolidated Samples to Instrument Cells; Lunar Soil Particle Separator; Advanced Aerobots for Scientific Exploration; Miniature Bioreactor System for Long-Term Cell Culture; Electrochemical Detection of Multiple Bioprocess Analytes; Fabrication and Modification of Nanoporous Silicon Particles; High-Altitude Hydration System; Photon Counting Using Edge-Detection Algorithm; Holographic Vortex Coronagraph; Optical Structural Health Monitoring Device; Fuel-Cell Power Source Based on Onboard Rocket Propellants; Polar Lunar Regions: Exploiting Natural and Augmented Thermal Environments; Simultaneous Spectral Temporal Adaptive Raman Spectrometer - SSTARS; Improved Speed and Functionality of a 580-GHz Imaging Radar; Bolometric Device Based on Fluxoid Quantization; Algorithms for Learning Preferences for Sets of Objects; Model for Simulating a Spiral Software-Development Process; Algorithm That Synthesizes Other Algorithms for Hashing; Algorithms for High-Speed Noninvasive Eye-Tracking System; and Adapting ASPEN for Orbital Express.

Source record↗

DOE OSTI2025

First-Principles Insights into the Thermocatalytic Cracking of Ammonia-Hydrogen Blends on Fe(110). 2. Kinetics

Ammonia (NH 3 ) is an energy-rich molecule that is routinely synthesized from nitrogen (N 2 ) and hydrogen (H 2 ). NH 3 ’s more favorable physical properties compared to H 2 suggests it may offer a way to more conveniently store, transport, and, when needed, extract H 2 via thermal decomposition. However, the high kinetic barrier and endoergicity to decompose to H 2 and N 2 require high temperatures. The standard reaction free energy indicates nearly 100% thermodynamic conversion to the diatomic molecules only at ~673 K and higher. However, even at these temperatures, a catalyst, e.g., iron (Fe), is needed for favorable kinetic conversion. Here, in this study, we explore via density functional theory the kinetics of NH 3 decomposition on the most stable facet of body-centered cubic Fe, namely, (110), under typical high-temperature and finite-pressure operando conditions. We predict coverage-dependent energetics of elementary surface reactions, often neglected in atomic-scale modeling. From these models, we find the recombinative desorption of adsorbed N as N 2 is rate-determining at 573.15–773.15 K and even at an extreme case of 1173.15 K. From microkinetic modeling, we find that the steady-state turnover frequencies (TOFs) for N 2 and H 2 generation rates (r$_{H_2}$) depend exponentially on temperature. The catalyst achieves a steady-state TOF of 36.4 s –1 and an r$_{H_2}$ of 0.107 μmol cm –2 s –1 for a feed of 1.8 bar NH 3 with 0.2 bar H 2 at 1173.15 K. However, at 773.15 K, with the same feed composition and velocity, the steady-state TOF and r$_{H_2}$ decrease to 0.14 s –1 and 4.10 × 10 –4 μmol cm –2 s –1 , respectively, as the process is significantly hindered by slow N 2 desorption. Although at first glance counterintuitive, our simulations suggest that surface modifications that reduce Fe’s reactivity toward NH x species should enhance its overall NH 3 decomposition activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Exchange-biased quantum tunnelling of magnetization in a [Mn 3 ] 2 dimer of single-molecule magnets with rare ferromagnetic inter-Mn 3 coupling

A covalently-linked dimer of two single-molecule magnets (SMMs), [Mn 6 O(O 2 CMe) 6 (1,3-ppmd) 3 ](ClO 4 ) 2 , has been synthesized from the reaction of [Mn 3 O(O 2 CMe) 6 (py) 3 ](ClO 4 ) with 1,3-phenylene-bis(pyridin-2-ylmethanone) dioxime (1,3-ppmdH 2 ). It contains two [Mn III 3 O] +7 triangular units linked by three 1,3-ppmd 2 - groups into an [Mn 3 ] 2 dimer with D 3 symmetry. Solid-state dc and ac magnetic susceptibility measurements showed that each Mn 3 subunit retains its properties as an SMM with an S = 6 ground state. Magnetization vs. dc field sweeps on a single crystal reveal hysteresis loops below 1.3 K exhibiting exchange-biased quantum tunnelling of magnetization (QTM) steps with a bias field of +0.06 T. This is the first example of a dimer of SMMs showing a positive exchange bias of the QTM steps in the hysteresis loops, and it has therefore been subjected to a detailed analysis. Simulation of the loops determines that each Mn3 unit is exchange-coupled with its neighbour primarily through the 1,3-ppmd 2 - linkers, confirming a weak ferromagnetic inter-Mn 3 interaction of J 12 ≈ +6.5 mK ($\hat{H}= -2J\hat{S}_i·\hat{S}_j$ convention). High-frequency EPR studies of a microcrystalline powder sample enable accurate determination of the zero-field splitting parameters of the uncoupled Mn3 SMMs, while also confirming the weak exchange interaction between the two SMMs within each [Mn 3 ] 2 dimer. The combined results emphasize the ability of designed covalent linkers to generate inter-SMM coupling of a particular sign and relative magnitude, and thus the ability of such linkers to modulate the quantum physics. As such, this article supports the feasibility of using designed covalent linkers to develop molecular oligomers of SMMs, or other magnetic molecules, as multi-qubit systems and/or other components of new quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Approximating accelerator impedances with resonator networks

It is common in the accelerator community to use the impedance of accelerator components to describe wake interactions in the frequency domain. However, it is often desirable to understand such wake interactions in the time domain in a general manner for excitations that are not necessarily Gaussian in nature. Here, the conventional method for doing this involves taking the inverse Fourier Transform of the component impedance, obtaining the Green's Function, and then convolving it with the desired excitation distribution. This method can prove numerically cumbersome, for a convolution integral must be evaluated for each individual point in time when the wake function is desired. An alternative to this method would be to compute the wake function analytically, which would sidestep the need for repetitive integration. Only a handful of cases, however, are simple enough for this method to be tenable. One of these cases is the case where the component in question is an RLC resonator, which has a closed-form analytical wake function solution. This means that a component which can be represented in terms of resonators can leverage this solution. As it happens, common network synthesis techniques may be used to map arbitrary impedance profiles to RLC resonator networks in a manner the accelerator community has yet to take advantage of. In this work, we will use Foster Canonical Resonator Networks and partial derivative descent optimization to develop a technique for synthesizing resonator networks that well approximate the impedances of real-world accelerator components. We will link this synthesis to the closed-form resonator wake function solution, giving rise to a powerful workflow that may be used to streamline beam dynamics simulations.

43 PARTICLE ACCELERATORS↗