Introduction to Complex Fault Protection Software Testing
This paper describes how fault protection software verification testing has been addressed for the Attitude and Articulation Control Subsystem on the Saturn-bound Cassini spacecraft.
fault↗
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Observation of bound valence excited electronic states of deprotonated 2-hydroxytriphenylene using photoelectron, photodetachment, and resonant two-photon detachment spectroscopy of cryogenically cooled anions
Polycyclic aromatic hydrocarbons (PAHs) are common atmospheric pollutants, and they are also ubiquitous in the interstellar medium. Here, we report the study of a complex O-containing PAH anion, the deprotonated 2-hydroxytriphenylene (2-OtPh–), using high-resolution photoelectron imaging and photodetachment spectroscopy of cryogenically cooled anions. Vibrationally resolved photoelectron spectra yield the electron affinity of the 2-OtPh radical as 2.629(1) eV and several vibrational frequencies for its ground electronic state. Photodetachment spectroscopy reveals bound valence excited electronic states for the 2-OtPh– anion, with unprecedentedly rich vibronic features. Evidence is presented for a low-lying triplet state (T1) and two singlet states (S1 and S2) below the detachment threshold. Single-color resonant two-photon photoelectron spectroscopy uncovers rich photophysics for the 2-OtPh– anion, including vibrational relaxation in S1, internal conversion to the ground state of 2-OtPh–, intersystem crossing from S2 to T1, and a long-lived autodetaching shape resonance about 1.3 eV above the detachment threshold. The rich electronic structure and photophysics afforded by the current study suggest that 2-OtPh– would be an interesting system for pump–probe experiments to unravel the dynamics of the excited states of this complex PAH anion.
Chemistry↗
Application of Design of Experiments and Surrogate Modeling within the NASA Advanced Concepts Office, Earth-to-Orbit Design Process
Decisions made during early conceptual design have a large impact upon the expected life-cycle cost (LCC) of a new program. It is widely accepted that up to 80% of such cost is committed during these early design phases.1 Therefore, to help minimize LCC, decisions made during conceptual design must be based upon as much information as possible. To aid in the decision making for new launch vehicle programs, the Advanced Concepts Office (ACO) at NASA Marshall Space Flight Center (MSFC) provides rapid turnaround pre-phase A and phase A concept definition studies. The ACO team utilizes a proven set of tools to provide customers with a full vehicle mass breakdown to tertiary subsystems, preliminary structural sizing based upon worst-case flight loads, and trajectory optimization to quantify integrated vehicle performance for a given mission.2 Although the team provides rapid turnaround for single vehicle concepts, the scope of the trade space can be limited due to analyst availability and the manpower requirements for manual execution of the analysis tools. In order to enable exploration of a broader design space, the ACO team has implemented an Advanced Design Methods (ADM) based approach. This approach applies the concepts of Design of Experiments (DOE) and surrogate modeling to more exhaustively explore the trade space and provide the customer with additional design information to inform decision making. This paper will first discuss the automation of the ACO tool set, which represents a majority of the development e ort. In order to t a surrogate model within tolerable error bounds a number of DOE cases are needed. This number will scale with the number of variable parameters desired and the complexity of the system's response to those variables. For all but the smallest design spaces, the number of cases required cannot be produced within an acceptable timeframe using a manual process. Therefore, automation of the tools was a key enabler for the successful application of an ADM approach to an ACO design study. Following the overview of the tool set automation, an example problem will be given to illustrate the implementation of the ADM approach. The example problem will first cover the inclusion of Ground Rules and Assumptions (GR&A) for a study. The GR&A are very important to the study as they determine the constraints within which a trade study can be conducted. These trades must ultimately reconcile with the customer's desired output and any anticipated \what if" questions. The example problem will then illustrate the setup and execution of a DOE through the automated ACO tools. This process is accomplished more efficiently in this work by splitting the tools into two separate environments. The first environment encompasses the structural optimization and mass estimation tools, while the second is focused on trajectory optimization. Surrogate models are t to the outputs of each environment and are integrated via connection of the surrogate equations. Throughout this process, checks are implemented to compare the output of the surrogates to the output of manually run cases to ensure that the error of the final surrogates is at an acceptable level. The conclusion of the example problem demonstrates the utility of the ADM based approach. Using surrogate models gives the ACO team the ability to visualize vehicle sensitivities to various design parameters and identify regions of interest within the design space. The ADM approach can thus be used to inform concept down selection and isolate promising vehicle configurations to be explored in more detail through the manual design process. In addition it provides the customer with an almost instantaneous turnaround on any \what if" questions that may arise within the bounds of the surrogate model. This approach ultimately expands the ability of the ACO team to provide its customer with broad and rapid turnaround trade studies for launch vehicle conceptual design. The ability to identify a selection of designs which can meet the customer requirements will have the potential to lower LCC of launch vehicle designs originating from ACO.
Zwack, Mathew R.↗
Application of Design of Experiments and Surrogate Modeling within the NASA Advanced Concepts Office, Earth-to-Orbit Design Process
Decisions made during early conceptual design have a large impact upon the expected life-cycle cost (LCC) of a new program. It is widely accepted that up to 80% of such cost is committed during these early design phases. Therefore, to help minimize LCC, decisions made during conceptual design must be based upon as much information as possible. To aid in the decision making for new launch vehicle programs, the Advanced Concepts Office (ACO) at NASA Marshall Space Flight Center (MSFC) provides rapid turnaround pre-phase A and phase A concept definition studies. The ACO team utilizes a proven set of tools to provide customers with a full vehicle mass breakdown to tertiary subsystems, preliminary structural sizing based upon worst-case flight loads, and trajectory optimization to quantify integrated vehicle performance for a given mission. Although the team provides rapid turnaround for single vehicle concepts, the scope of the trade space can be limited due to analyst availability and the manpower requirements for manual execution of the analysis tools. In order to enable exploration of a broader design space, the ACO team has implemented an advanced design methods (ADM) based approach. This approach applies the concepts of design of experiments (DOE) and surrogate modeling to more exhaustively explore the trade space and provide the customer with additional design information to inform decision making. This paper will first discuss the automation of the ACO tool set, which represents a majority of the development effort. In order to fit a surrogate model within tolerable error bounds a number of DOE cases are needed. This number will scale with the number of variable parameters desired and the complexity of the system's response to those variables. For all but the smallest design spaces, the number of cases required cannot be produced within an acceptable timeframe using a manual process. Therefore, automation of the tools was a key enabler for the successful application of an ADM approach to an ACO design study. Following the overview of the tool set automation, an example problem will be given to illustrate the implementation of the ADM approach. The example problem will first cover the inclusion of ground rules and assumptions (GR&A) for a study. The GR&A are very important to the study as they determine the constraints within which a trade study can be conducted. These trades must ultimately reconcile with the customer's desired output and any anticipated "what if" questions. The example problem will then illustrate the setup and execution of a DOE through the automated ACO tools. This process is accomplished more efficiently in this work by splitting the tools into two separate environments. The first environment encompasses the structural optimization and mass estimation tools, while the second is focused on trajectory optimization. Surrogate models are fit to the outputs of each environment and are "integrated" via connection of the surrogate equations. Throughout this process, checks are implemented to compare the output of the surrogates to the output of manually run cases to ensure that the error of the final surrogates is at an acceptable level. The conclusion of the example problem demonstrates the utility of the ADM based approach. Using surrogate models gives the ACO team the ability to visualize vehicle sensitivities to various design parameters and identify regions of interest within the design space. The ADM approach can thus be used to inform concept down selection and isolate promising vehicle configurations to be explored in more detail through the manual design process. In addition it provides the customer with an almost instantaneous turnaround on any ''what if" questions that may arise within the bounds of the surrogate model. This approach ultimately expands the ability of the ACO team to provide its customer with broad and rapid turnaround trade studies for launch vehicle conceptual design. The ability to identify a selection of designs which can meet the customer requirements will help ensure lower LCC of launch vehicle designs originating from ACO.
Zwack, Mathew R.↗
Aerobic oxidation of arsenite to arsenate by Cu(ii-chitosan/O[subscript 2] in Fenton-like reaction, a XANES investigation
Abstract not provided
Pincus, Lauren N.↗
Double-resonance 17 O NMR experiments reveal unique configurational information for surface organometallic complexes
17 O-Labeling supports enables the determination of the 3D configuration of surface organometallic complexes. The procedure also allows for probing of the metal's chemical environment through 2D experiments involving the metal-bound oxygen.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Structure of the Majorana Clifford group
In quantum information science, Clifford operators and stabilizer codes play a central role for systems of qubits (or qudits). In this study, we study their analogs for systems composed of Majorana fermions. In this case, a crucial role is played by fermion parity symmetry, which is an unbreakable symmetry present in any system with fundamentally fermionic degrees of freedom. We prove that the subgroup of parity-preserving Majorana Cliffords can be represented by the orthogonal group over the binary field 𝔽 2 , and we show how it can be generated by braiding operators and used to construct any (even-parity) Majorana stabilizer code. We also analyze the frame potential for this so-called p-Clifford group when acting on a fixed-parity sector of the Hilbert space, proving that it is equivalent to the frame potential of the ordinary Clifford group acting on the same sector.
Computational complexity↗
Structure studies of 13 Be from the 12 Be (𝑑,𝑝) reaction in inverse kinematics on a solid deuteron target
The low-lying structure of 13 Be has remained an enigma for decades. Despite numerous experimental and theoretical studies, large inconsistencies remain. Being both unbound and one neutron away from 14 Be, the heaviest bound beryllium nucleus, 13 Be is difficult to study through simple reactions with weak radioactive-ion beams or more complex reactions with stable-ion beams. Here, we present the results of a study using the 12 Be (𝑑,𝑝) 13 Be reaction in inverse kinematics using a 9.5 MeV per nucleon 12 Be beam from the ISAC-II facility. The solid deuteron target of IRIS was used to achieve an increased areal thickness compared to conventional deuterated polyethylene targets. The 𝑄-value spectrum below −4.4 MeV was analyzed using a Bayesian method with geant4 simulations. A three-point angular distribution with the same 𝑄-value gate was fit with a mixture of 𝑠- and 𝑝-wave, 𝑠- and 𝑑-wave, or pure 𝑝-wave transfer. The 𝑄-value spectrum was also compared with geant simulations obtained using the energies and widths of states reported in four previous works. As a result, it was found that our results are incompatible with works that revealed a wide 5/2 + resonance but shows better agreement with ones that reported a narrower width.
6 ≤ A ≤ 19↗
Understanding the Structure and Dynamics of Complex Biomembrane Interactions by Neutron Scattering Techniques
The membrane is one of the key structural materials of biology at the cellular level. Composed predominantly of a bilayer of lipids with embedded and bound proteins, it defines the boundaries of the cell and many organelles essential to life and therefore is involved in almost all biological processes. Membrane-specific interactions, such as drug binding to a membrane receptor or the interactions of an antimicrobial compound with the lipid matrix of a pathogen membrane, are of interest across the scientific disciplines. Herein we present a review, aimed at nonexperts, of the major neutron scattering techniques used in membrane studies: small-angle neutron scattering, neutron membrane diffraction, neutron reflectometry, quasielastic neutron scattering, and neutron spin echo. Neutron scattering techniques are well suited to studying biological membranes. The nondestructive nature of cold neutrons means that samples can be measured for long periods without fear of beam damage from ultraviolet, electron, or X-ray radiation, and neutron beams are highly penetrating, thus offering flexibility in samples and sample environments. Most important is the strong difference in neutron scattering lengths between the two most abundant forms of hydrogen, protium and deuterium. Changing the relative amounts of protium/deuterium in a sample allows the production of a series of neutron scattering data sets, enabling the observation of differing components within complex membrane architectures. This approach can be as simple as using the naturally occurring neutron contrast between different biomolecules to study components in a complex by changing the solution H 2 O/D 2 O ratio or as complex as selectively labeling individual components with hydrogen isotopes. This review presents an overview of each experimental technique with the neutron instrument configuration, related sample preparation and sample environment, and data analysis, highlighted by a special emphasis on using prominent neutron contrast to understand structure and dynamics. This review gives researchers a practical introduction to the often enigmatic suite of neutron beamlines, thereby lowering the barrier to taking advantage of these large-facility techniques to achieve new understandings of membranes and their interactions with other molecules.
59 BASIC BIOLOGICAL SCIENCES↗
The 8.3 and 12.4 micron imaging of the Galactic Center source complex with the Goddard infrared array camera
A 30 x 30 arcsec field at the Galactic Center (1.5 x 1.5 parsec) was mapped at 8.3 microns and 12.41 microns with high spatial resolution and accurate relative astrometry, using the 16 x 16 Si:Bi accumulation mode charge injection device Goddard infrared array camera. The design and performance of the array camera detector electronics system and image data processing techniques are discussed. Color temperature and dust opacity distributions derived from the spatially accurate images indicate that the compact infrared sources and the large scale ridge structure are bounded by warmer, more diffuse material. None of the objects appear to be heated appreciably by internal luminosity sources. These results are consistent with the model proposing that the complex is heated externally by a strong luminosity source at the Galactic Center, which dominates the energetics of the inner few parsecs of the galaxy.
Gezari, D. Y.↗
8.3 and 12.4 micron imaging of the Galactic Center source complex with the Goddard infrared array camera
A 30 x 30 arcsec field at the Galactic Center (1.5 x 1.5 parsec) was mapped at 8.3 microns and 12.41 microns with high spatial resolution and accurate relative astrometry, using the 16 x 16 Si:Bi accumulation mode charge injection device Goddard infrared array camera. The design and performance of the array camera detector electronics system and image data processing techniques are discussed. Color temperature and dust opacity distributions derived from the spatially accurate images indicate that the compact infrared sources and the large scale ridge structure are bounded by warmer, more diffuse material. None of the objects appear to be heated appreciably by internal luminosity sources. These results are consistent with the model proposing that the complex is heated externally by a strong luminosity source at the Galactic Center, which dominates the energetics of the inner few parsecs of the galaxy.
Gezari, D. Y.↗
Comparing complexity classes of formal languages
A property of polynomial complete languages is extended in order to better compare various classes of formal languages defined by time- or tape-bounded turing machines.
Book, R. V.↗
A Uranium(II) Arene Complex That Acts as a Uranium(I) Synthon
We report two-electron reduction of the amidate-supported U(III) mono(arene) complex U(TDA) 3 (2) with KC 8 yields the anionic bis(arene) complex [K[2.2.2]cryptand][U(TDA) 2 ] (3) (TDA = N-(2,6-di-isopropylphenyl)pivalamido). EPR spectroscopy, magnetic susceptibility measurements, and calculations using DFT as well as multireference CASSCF methods all provide strong evidence that the electronic structure of 3 is best represented as a 5f 4 U(II) metal center bound to a monoreduced arene ligand. Reactivity studies show 3 reacts as a U(I) synthon by behaving as a two-electron reductant toward I 2 to form the dinuclear U(III)–U(III) triiodide species [K[2.2.2]cryptand][(UI(TDA) 2 ) 2 (μ-I)] (6) and as a three-electron reductant toward cycloheptatriene (CHT) to form the U(IV) complex [K[2.2.2]cryptand][U(η 7 -C 7 H 7 )(TDA) 2 (THF)] (7). The reaction of 3 with cyclooctatetraene (COT) generates a mixture of the U(III) anion [K[2.2.2]cryptand][U(TDA) 4 ] (1-crypt) and U(COT) 2 , while the addition of COT to complex 2 instead yields the dinuclear U(IV)–U(IV) inverse sandwich complex [U(TDA) 3 ] 2 (μ-η 8 :η 3 -C 8 H 8 ) (8). Two-electron reduction of the homoleptic Th(IV) amidate complex Th(TDA) 4 (4) with KC 8 gives the mono(arene) complex [K[2.2.2]cryptand][Th(TDA) 3 (THF)] (5). The C–C bond lengths and torsion angles in the bound arene of 5 suggest a direduced arene bound to a Th(IV) metal center; this conclusion is supported by DFT calculations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Theoretical and simulated performance for a novel frequency estimation technique
A low complexity, open-loop, discrete-time, delay-multiply-average (DMA) technique for estimating the frequency offset for digitally modulated MPSK signals is investigated. A nonlinearity is used to remove the MPSK modulation and generate the carrier component to be extracted. Theoretical and simulated performance results are presented and compared to the Cramer-Rao lower bound (CRLB) for the variance of the frequency estimation error. For all signal-to-noise ratios (SNR's) above threshold, it is shown that the CRLB can essentially be achieved with linear complexity.
Crozier, Stewart N.↗
Analysis of the molecular determinants for furin cleavage of the spike protein S1/S2 site in defined strains of the prototype coronavirus murine hepatitis virus (MHV)
We analyzed the spike protein S1/S2 cleavage of selected strains of a prototype coronavirus, mouse hepatitis virus (MHV) by the cellular protease furin, in order to understand the structural requirements underlying the sequence selectivity of the scissile segment. The probability of cleavage of selected MHV strains was first evaluated from furin cleavage scores predicted by the ProP computer software, and then cleavage was measured experimentally with a fluorogenic peptide cleavage assay consisting of S1/S2 peptide mimics and purified furin. We found that in vitro cleavability varied across MHV strains in line with predicted results—but with the notable exception of MHV-A59, which was not cleaved despite a high score predicted for its sequence. Using the known X-Ray structure of furin in complex with a substrate-like inhibitor as an initial structural reference, we carried out molecular dynamics (MD) simulations to learn the modes of binding of the peptides in the furin active site, and the suitability of the complex for initiation of the enzymatic cleavage. We identified the 3D structural requirements of the furin active site configuration that enable bound peptides to undergo cleavage, and the way in which the various strains tested experimentally are fulfilling these requirements. We find that despite some flexibility in the organization of the peptide bound to the active site of the enzyme, the presence of a histidine at P2 of MHV-A59 fails to properly orient the sidechain of His194 of the furin catalytic triad and therefore produces a distortion that renders the peptide/complex structural configuration in the active site incompatible with requirements for cleavage initiation. The Ser/Thr in P1 of MHV-2 and MHV-S has a similar effect of distorting the conformation of the furin active site residues produced by the elimination of the canonical salt-bridge formed by arginine in P1 position. This work informs a study of coronavirus infection and pathogenesis with respect to the function of the viral spike protein, and suggests an important process of viral adaptation and evolution within the spike S1/S2 structural loop.
60 APPLIED LIFE SCIENCES↗
Photodissociation and Theory to Investigate Uranium Oxide Cluster Cations
Uranium oxide cluster cations of the form U n O m + are produced by laser vaporization of a depleted uranium rod in a pulsed supersonic expansion. Ions are mass-analyzed and mass-selected with a time-of-flight spectrometer and studied with UV laser multiphoton dissociation. Cations of the stoichiometry UO 2 (UO 3 ) n + were observed as photofragments from all photodissociated cluster cations. (UO 3 ) n + clusters were also observed to result from dissociation of larger (UO 3 ) n + clusters, with UO 3 neutral as a common leaving group. Electronic structure calculations were used to investigate the stability of the prominent uranium oxide cluster cations using density functional theory (DFT) with the hybrid B3LYP exchange-correlation functional and at the CCSD(T) level and cc-pVnZ-PP basis sets (n = D,T), including diffuse orbitals as computational expense and availability permitted. Clustering energies, relative energies and dissociation energies of the cations are reported. The lowest energy neutral (UO 3 ) n clusters up to n = 3 are rings, n = 4 and 5 are chains with very low energy rings, and n = 6 is 3D. Finally, the lowest energy structures for UO 2 (UO 3 ) n + are composed of uranyl-like UO 2 + units bound by bridging oxygens to other UO 2 2+ units for n = 2 and 3, and for n = 4 a more complex 3D structure is predicted.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Quantifying contributions of natural variability and anthropogenic forcings on increased fire weather risk over the western United States
Previous studies have identified a recent increase in wildfire activity in the western United States (WUS). However, the extent to which this trend is due to weather pattern changes dominated by natural variability versus anthropogenic warming has been unclear. Using an ensemble constructed flow analogue approach, we have employed observations to estimate vapor pressure deficit (VPD), the leading meteorological variable that controls wildfires, associated with different atmospheric circulation patterns. Our results show that for the period 1979 to 2020, variation in the atmospheric circulation explains, on average, only 32% of the observed VPD trend of 0.48 ± 0.25 hPa/decade (95% CI) over the WUS during the warm season (May to September). The remaining 68% of the upward VPD trend is likely due to anthropogenic warming. The ensemble simulations of climate models participating in the sixth phase of the Coupled Model Intercomparison Project suggest that anthropogenic forcing explains an even larger fraction of the observed VPD trend (88%) for the same period and region. These models and observational estimates likely provide a lower and an upper bound on the true impact of anthropogenic warming on the VPD trend over the WUS. During August 2020, when the August Complex “Gigafire” occurred in the WUS, anthropogenic warming likely explains 50% of the unprecedented high VPD anomalies.
54 ENVIRONMENTAL SCIENCES↗
Bunch Shaping in Electron Linear Accelerators
Modern electron linear accelerators are often designed to produce smooth bunch distributions characterized by their macroscopic ensemble-average moments. However, an increasing number of accelerator applications call for finer control over the beam distribution, such as by requiring specific shapes for its projection along one coordinate. Ultimately, the control of the beam distribution at the single-particle level could enable new opportunities in accelerator science. This review discusses the recent progress toward controlling electron beam distributions on the “mesoscopic” scale with an emphasis on shaping the beam or introducing complex correlations required for some applications. This review emphasizes experimental and theoretical developments of electron-bunch shaping methods based on bounded external electromagnetic fields or via interactions with the self-generated velocity and radiation fields.
Ha, G.↗