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At least 1,333 records · Page 74

Temperature diagnostic line ratios of Fe XVII

Based on extensive calculations of the excitation rates of Fe XVII, four temperature-sensitive line ratios are investigated, paying special attention to the contribution of resonances to the excitation rates and to the contributions of dielectronic recombination satellites to the observed line intensities. The predictions are compared to FPCS observations of Puppis A and to Solar Maximum Mission (SMM) and SOLEX observations of the sun. Temperature-sensitive line ratios are also computed for emitting gas covering a broad temperature range. It is found that each ratio yields a differently weighted average for the temperature and that this accounts for some apparent discrepancies between the theoretical ratios and solar observations. The effects of this weighting on the Fe XVII temperature diagnostics and on the analogous Fe XXIV/Fe XXV satellite line temperature diagnostics are discussed.

Raymond, J. C.↗

Adjoint Sensitivity Computations for an Embedded-Boundary Cartesian Mesh Method and CAD Geometry

Cartesian-mesh methods are perhaps the most promising approach for addressing the issues of flow solution automation for aerodynamic design problems. In these methods, the discretization of the wetted surface is decoupled from that of the volume mesh. This not only enables fast and robust mesh generation for geometry of arbitrary complexity, but also facilitates access to geometry modeling and manipulation using parametric Computer-Aided Design (CAD) tools. Our goal is to combine the automation capabilities of Cartesian methods with an eficient computation of design sensitivities. We address this issue using the adjoint method, where the computational cost of the design sensitivities, or objective function gradients, is esseutially indepeudent of the number of design variables. In previous work, we presented an accurate and efficient algorithm for the solution of the adjoint Euler equations discretized on Cartesian meshes with embedded, cut-cell boundaries. Novel aspects of the algorithm included the computation of surface shape sensitivities for triangulations based on parametric-CAD models and the linearization of the coupling between the surface triangulation and the cut-cells. The objective of the present work is to extend our adjoint formulation to problems involving general shape changes. Central to this development is the computation of volume-mesh sensitivities to obtain a reliable approximation of the objective finction gradient. Motivated by the success of mesh-perturbation schemes commonly used in body-fitted unstructured formulations, we propose an approach based on a local linearization of a mesh-perturbation scheme similar to the spring analogy. This approach circumvents most of the difficulties that arise due to non-smooth changes in the cut-cell layer as the boundary shape evolves and provides a consistent approximation tot he exact gradient of the discretized abjective function. A detailed gradient accurace study is presented to verify our approach. Thereafter, we focus on a shape optimization problem for an Apollo-like reentry capsule. The optimization seeks to enhance the lift-to-drag ratio of the capsule by modifyjing the shape of its heat-shield in conjunction with a center-of-gravity (c.g.) offset. This multipoint and multi-objective optimization problem is used to demonstrate the overall effectiveness of the Cartesian adjoint method for addressing the issues of complex aerodynamic design. This abstract presents only a brief outline of the numerical method and results; full details will be given in the final paper.

Nemec, Marian↗

First-Order SPICE Modeling of Extreme-Temperature 4H-SiC JFET Integrated Circuits

A separate submission to this conference reports that 4H-SiC Junction Field Effect Transistor (JFET) digital and analog Integrated Circuits (ICs) with two levels of metal interconnect have reproducibly demonstrated electrical operation at 500 C in excess of 1000 hours. While this progress expands the complexity and durability envelope of high temperature ICs, one important area for further technology maturation is the development of reasonably accurate and accessible computer-aided modeling and simulation tools for circuit design of these ICs. Towards this end, we report on development and verification of 25 C to 500 C SPICE simulation models of first order accuracy for this extreme-temperature durable 4H-SiC JFET IC technology. For maximum availability, the JFET IC modeling is implemented using the baseline-version SPICE NMOS LEVEL 1 model that is common to other variations of SPICE software and importantly includes the body-bias effect. The first-order accuracy of these device models is verified by direct comparison with measured experimental device characteristics.

JFET↗

Additional Large-Drop Ice Accretion Test Results for a Large Scale Swept Wing Section from January 2022

In-flight icing is an important consideration that affects aircraft design, performance, certification and safety. Newer regulations combined with increasing demand to reduce fuel burn, emissions and noise are driving a need for improvements in icing simulation capability. To that end, this paper presents the results of additional ice accretion testing conducted in the NASA Icing Research Tunnel in January 2022 with a large swept wing section typical of a modern commercial transport. The model was based upon a section of the Common Research Model wing at the 64% semispan station with a streamwise chord length of 136 in. The test conditions were developed with an icing scaling analysis to generate similar conditions for a small median volumetric diameter (MVD) = 25 μm cloud and a large MVD = 110 μm cloud. A series of tests were conducted over a range of total temperature from -23.8 ˚C to -1.4 ˚C with all other conditions held constant. Another series of tests explored cloud MVD variations from 50 μm to 230 μm while holding constant certain scaling parameters. The variation in ice mass and scanned ice volume across repeat conditions was approximately 50% lower than the uncertainty in the cloud MVD and liquid water content. The measured ice mass and volume calculated from the 3D scans were used to compute the mass to volume ratio that is sometimes referred to as ice density or void fraction. When the ice volume based on the ice shape maximum combined cross section was used to determine this ratio, the resulting values were in the range of 240 to 455 kg/m3. This is consistent with analogous values previously reported in the literature. The ice shape mass and volume increased with MVD from 50 to 230 μm at fixed values of the scaling parameters. The ice mass to volume ratio was approximately constant for all of the cases which showed that the accreted mass and volume increased at approximately the same rate. These results demonstrate the significance of cloud MVD on ice shape mass and volume.

Ice accretion↗

Sign Problem in Tensor-Network Contraction

We investigate how the computational difficulty of contracting tensor networks depends on the sign structure of the tensor entries. Using results from computational complexity, we observe that the approximate contraction of tensor networks with only positive entries has lower computational complexity as compared to tensor networks with general real or complex entries. This raises the question of how this transition in computational complexity manifests itself in the hardness of different tensor-network-contraction schemes. We pursue this question by studying random tensor networks with varying bias toward positive entries. First, we consider contraction via Monte Carlo sampling and find that the transition from hard to easy occurs when the tensor entries become predominantly positive; this can be understood as a tensor-network manifestation of the well-known negative-sign problem in quantum Monte Carlo. Second, we analyze the commonly used contraction based on boundary tensor networks. The performance of this scheme is governed by the number of correlations in contiguous parts of the tensor network (which by analogy can be thought of as entanglement). Remarkably, we find that the transition from hard to easy—i.e., from a volume-law to a boundary-law scaling of entanglement—already occurs for a slight bias of the tensor entries toward a positive mean, scaling inversely with the bond dimension D , and thus the problem becomes easy the earlier the larger D occurs. This is in contrast both to expectations and to the behavior found in Monte Carlo contraction, where the hardness at fixed bias increases with the bond dimension. To provide insight into this early breakdown of computational hardness and the accompanying entanglement transition, we construct an effective classical statistical-mechanical model that predicts a transition at a bias of the tensor entries of 1 / D , confirming our observations. We conclude by investigating the computational difficulty of computing expectation values of tensor-network wave functions (projected entangled-pair states, PEPSs) and find that in this setting, the complexity of entanglement-based contraction always remains low. We explain this by providing a local transformation that maps PEPS expectation values to a positive-valued tensor network. This not only provides insight into the origin of the observed boundary-law entanglement scaling but also suggests new approaches toward PEPS contraction based on positive decompositions. Published by the American Physical Society 2025

Chen, Jielun (ORCID:0000000178411545)↗

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗

Computational discovery of stable and metastable ternary oxynitrides

Materials design from first principles enables exploration of uncharted chemical spaces. Extensive computational searches have been performed for mixed-cation ternary compounds, but mixed-anion systems are gaining increased interest as well. Central to computational discovery is the crystal structure prediction, where the trade-off between reliance on prototype structures and size limitations of unconstrained sampling has to be navigated. We approach this challenge by letting two complementary structure sampling approaches compete. We use the kinetically limited minimization approach for high-throughput unconstrained crystal structure prediction in smaller cells up to 21 atoms. On the other hand, ternary—and, more generally, multinary—systems often assume structures formed by atomic ordering on a lattice derived from a binary parent structure. Thus, we additionally sample atomic configurations on prototype lattices with cells up to 56 atoms. Using this approach, we searched 65 different charge-balanced oxide–nitride stoichiometries, including six known systems as the control sample. The convex hull analysis is performed both for the thermodynamic limit and for the case of synthesis with activated nitrogen sources. We identified 34 phases that are either on the convex hull or within a viable energy window for potentially metastable phases. We further performed structure sampling for “missing” binary nitrides whose energies are needed for the convex hull analysis. Among these, we discovered metastable Ce3N4 as a nitride analog of the tetravalent cerium oxide, which becomes stable under slightly activated nitrogen condition µN > +0.07 eV. Given the outsize role of CeO2 in research and application, Ce3N4 is a potentially important discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Insights into Molecular Magnetism in Metal–Metal Bonded Systems as Revealed by a Spectroscopic and Computational Analysis of Diiron Complexes

A pair of bimetallic compounds featuring Fe–Fe bonds, [Fe( i PrNPPh 2 ) 3 FeR] (R = PMe 3 , ≡N t Bu), have been investigated using High-Frequency Electron Paramagnetic Resonance (HFEPR) as well as field- and temperature-dependent 57 Fe nuclear γ resonance (Mössbauer) spectroscopy. To gain insight into the local site electronic structure, we have concurrently studied a compound containing a single Fe(II) in a geometry analogous to that of one of the dimer sites. Our spectroscopic studies have allowed for the assessment of the electronic structure via the determination of the zero-field splitting and 57 Fe hyperfine parameters for the entire series. We also report on our efforts to correlate structure with physical properties in metal–metal bonded systems using ligand field theory guided by quantum chemical calculations. Through the insight gained in this study, we discuss strategies for the design of single-molecule magnets based on polymetallic compounds linked via direct metal–metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tough Errors are no Match (TEAM): Optimizing the Quantum Compiler for Noise Resilience

This project builds toward a comprehensive error-mitigating toolkit that makes quantum programming more robust and adaptive to the noisy, resource-limited nature of today’s quantum hardware. To that end, it integrates established error-mitigation methods — such as zero-noise extrapolation and dynamical decoupling — directly into compiler infrastructures. These techniques will be packaged as modules that can automatically adjust and combine based on performance analysis, enabling compilers to explore large design spaces and produce optimized, low-noise quantum programs with minimal manual intervention. In parallel, this project also explores new approaches to analog quantum programming or quantum simulation, and has developed the programming language SimuQ which treats quantum Hamiltonian evolution as the central object.

97 MATHEMATICS AND COMPUTING↗

Sun's Series via Cyclotomic Multiple Zeta Values

We prove and generalize several recent conjectures of Z.-W. Sun surrounding binomial coefficients and harmonic numbers. We show that Sun's series and their analogs can be represented as cyclotomic multiple zeta values of levels N ϵ {4,8,12,16,24} , namely Goncharov's multiple polylogarithms evaluated at N -th roots of unity.

97 MATHEMATICS AND COMPUTING↗

Quantum Simulations of Radiation Damage in a Molecular Polyethylene Analog

Abstract An atomic‐level understanding of radiation‐induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and mechanical properties of important technological materials such as plastics. Ensembles of quantum simulations of radiation damage in a polyethylene analog are performed using the Density Functional Tight Binding method to help bind its radiolysis and subsequent degradation as a function of radiation dose. Chemical degradation products are categorized with a graph theory approach, and occurrence rates of unsaturated carbon bond formation, crosslinking, cycle formation, chain scission reactions, and out‐gassing products are computed. Statistical correlations between product pairs show significant correlations between chain scission reactions, unsaturated carbon bond formation, and out‐gassing products, though these correlations decrease with increasing atom recoil energy. The results present relatively simple chemical descriptors as possible indications of network rearrangements in the middle range of excitation energies. Ultimately, the work provides a computational framework for determining the coupling between nonequilibrium chemistry in polymers and potential changes to macro‐scale properties that can aid in the interpretation of future radiation damage experiments on plastic materials.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Conic Sector Analysis of Hybrid Control Systems

A hybrid control system contains an analog plant and a hybrid (or sampled-data) compensator. In this thesis a new conic sector is determined which is constructive and can be used to: (1) determine closed loop stability, (2) analyze robustness with respect to modelling uncertainties, (3) analyze steady state response to commands, and (4) select the sample rate. The use of conic sectors allows the designer to treat hybrid control systems as though they were analog control systems. The center of the conic sector can be used as a rigorous linear time invariant approximation of the hybrid control system, and the radius places a bound on the errors of this approximation. The hybrid feedback system can be multivariable, and the sampler is assumed to be synchronous. Algorithms to compute the conic sector are presented. Several examples demonstrate how the conic sector analysis techniques are applied. Extensions to single loop multirate hybrid feedback systems are presented. Further extensions are proposed for multiloop multirate hybrid feedback system and for single rate systems with asynchronous sampling.

Thompson, P. M.↗

A distributed data acquisition system for aeronautics test facilities

The NASA Lewis Research Center is in the process of installing a new data acquisition and display system. This new system will provide small and medium sized aeronautics test facilities with a state-of-the-art real-time data acquisition and display system. The new data system will provide for the acquisition of signals from a variety of instrumentation sources. They include analog measurements of temperatures, pressures, and other steady state voltage inputs; frequency inputs to measure speed and flow; discrete I/O for significant events, and modular instrument systems such as multiplexed pressure modules or electronic instrumentation with a IEEE 488 interface. The data system is designed to acquire data, convert it to engineering units, compute test dependent performance calculations, limit check selected channels or calculations, and display the information in alphanumeric or graphical form with a cycle time of one second for the alphanumeric data. This paper describes the system configuration, its salient features, and the expected impact on testing.

Fronek, Dennis L.↗

Soviet Space Stations as Analogs, Second Edition

The available literature that discusses the various aspects of the Soviet Salyut 6 and Salyut 7 space staions are examined as related to human productivity. The methodology for this analog was a search of unclassified literature. Additional information was obtained in interviews with the cosmonauts and some Soviet space personnel. Topics include: general layout and design of the spacecraft system; cosmonauts role in maintenance and repair; general layout and design of the Mir complex; effects of the environment on personnel; information and computer systems; organization systems; personality systems; and physical conditin of the cosmonaut.

Bluth, B. J.↗

A distributed data acquisition system for aeronautics test facilities

The NASA Lewis Research Center is in the process of installing a new data acquisition and display system. This new system will provide small and medium sized aeronautics test facilities with a state-of-the-art real-time data acquisition and display system. The new data system will provide for the acquisition of signals from a variety of instrumentation sources. They include analog measurements of temperatures, pressures, and other steady state voltage inputs; frequency inputs to measure speed and flow; discrete I/O for significant events, and modular instrument systems such as multiplexed pressure modules or electronic instrumentation with a IEEE 488 interface. The data system is designed to acquire data, convert it to engineering units, compute test dependent performance calculations, limit check selected channels or calculations, and display the information in alphanumeric or graphical form with a cycle time of one second for the alphanumeric data. This paper describes the system configuration, its salient features, and the expected impact on testing.

Fronek, Dennis L.↗

Orion GNC Mitigation Efforts for Van Allen Radiation

The Orion Crew Module (CM) is NASA's next generation manned space vehicle, scheduled to return humans to lunar orbit in the coming decade. The Orion avionics and GN&C architectures have progressed through a number of project phases and are nearing completion of a major milestone. The first unmanned test mission, dubbed "Exploration Flight Test One" (EFT-1) is scheduled to launch from NASA Kennedy Space Center late next year and provides the first integrated test of all the vehicle systems, avionics and software. The EFT-1 mission will be an unmanned test flight that includes a high speed re-entry from an elliptical orbit, which will be launched on an expendable launch vehicle (ELV). The ELV will place CM and the ELV upper stage into a low Earth orbit (LEO) for one revolution. After the first LEO, the ELV upper stage will re-ignite and place the combined upper stage/CM into an elliptical orbit whose perigee results in a high energy entry to test CM response in a relatively high velocity, high heating environment. While not producing entry velocities as high as those experienced in returning from a lunar orbit, the trajectory was chosen to provide higher stresses on the thermal protection and guided entry systems, as compared against a lower energy LEO entry. However the required entry geometry with constraints on inclination and landing site result in a trajectory that lingers for many hours in the Van Allen radiation belts. This exposes the vehicle and avionics to much higher levels of high energy proton radiation than a typical LEO or lunar trajectory would encounter. As a result, Van Allen radiation poses a significant risk to the Orion avionics system, and particularly the Flight Control Module (FCM) computers that house the GN&C flight software. The measures taken by the Orion GN&C, Flight Software and Avionics teams to mitigate the risks associated with the Van Allen radiation on EFT-1 are covered in the paper. Background on the Orion avionics subsystem is provided, as well as an overview of the GN&C software architecture. The measures taken to handle radiation induced failure of the one or both of the FCM's are presented, and finally simulation and actual hardware-in-the-loop (HWIL) results are shown confirming the validity of the implementation. The paper presents an overview of the Orion avionics architecture describing the GNC sensors, onboard data network as well as the flight control computers and their planned restart capabilities. GN&C sensors include two Orion Inertial Measurement Units (OIMU's), a Vision Processing Unit (VPU) to process camera images, three barometric altimeters and a single GPS receiver. All of the sensors communicate to one of two Power and Data Units (PDU's). The PDU's multiplex analog and serial data from the sensors and write the data to the Orion Data Network (ODN). The OIMU s write measurement messages directly as onto the ODN, but they are routed through PDU network switches.

King, Ellis T.↗

Ground and Airborne Methane Measurements with an Optical Parametric Amplifier

Here we report on measurements made with an improved CO2 Sounder lidar during the ASCENDS 2014 and 2016 airborne campaigns. The changes made to the 2011 version of the lidar included incorporating a rapidly wavelength-tunable, step-locked seed laser in the transmittter, using a much more sensitive HgCdTe APD detector andusing an analog digitizer with faster readout time in the receiver. We also improved the lidar's calibration approach and the XCO2 retrieval algorithm. The 2014 and 2016 flights were made over several types of topographic surfaces from3 to 12 km aircraft altitudes in the continental US. The results are compared to the XCO2 values computed from an airborne in situ sensor during spiral-down maneuvers. The 2014 results show significantly better performance and include measurement of horizontal gradients in XCO2 made over the Midwestern US that agree with chemistry transport models. The results from the 2016 airborne lidar retrievals show precisions of 0:7 parts per million (ppm) with 1 s averaging over desert surfaces, which is an improvement of about 8 times compared to similar measurements made in 2011. Measurements in 2016 were also made over fresh snow surfaces that have lower surface reflectance at the laser wavelengths. The results from both campaigns showed that the mean values of XCO2 retrieved from the lidar consistently agreed with those based on the in situ sensor to within 1 ppm. The improved precision and accuracy demonstrated in the 2014 and 2016 flights should benefit future airborne science ampaigns and advance the technique's readiness for a spacebased instrument.

Numata, Kenji↗

Additional Large-Drop Ice Accretion Test Results for a Large Scale Swept Wing Section from January 2022

In-flight icing is an important consideration that affects aircraft design, performance, certification and safety. Newer regulations combined with increasing demand to reduce fuel burn, emissions and noise are driving a need for improvements in icing simulation capability. To that end, this paper presents the results of additional ice accretion testing conducted in the NASA Icing Research Tunnel in January 2022 with a large swept wing section typical of a modern commercial transport. The model was based upon a section of the Common Research Model wing at the 64% semispan station with a streamwise chord length of 136 in. The test conditions were developed with an icing scaling analysis to generate similar conditions for a small median volumetric diameter (MVD) = 25 μm cloud and a large MVD = 110 μm cloud. A series of tests were conducted over a range of total temperature from -23.8 ˚C to -1.4 ˚C with all other conditions held constant. Another series of tests explored cloud MVD variations from 50 μm to 230 μm while holding constant certain scaling parameters. The variation in ice mass and scanned ice volume across repeat conditions was approximately 50% lower than the uncertainty in the cloud MVD and liquid water content. The measured ice mass and volume calculated from the 3D scans were used to compute the mass to volume ratio that is sometimes referred to as ice density or void fraction. When the ice volume based on the ice shape maximum combined cross section was used to determine this ratio, the resulting values were in the range of 240 to 455 kg/m 3 . This is consistent with analogous values previously reported in the literature. The ice shape mass and volume increased with MVD from 50 to 230 μm at fixed values of the scaling parameters. The ice mass to volume ratio was approximately constant for all of the cases which showed that the accreted mass and volume increased at approximately the same rate. These results demonstrate the significance of cloud MVD on ice shape mass and volume.

Ice accretion, Large drops, Wind tunnel↗