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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Orion Parachute Riser Cutter Development

This paper presents the tests and analytical approach used on the development of a steel riser cutter for the CEV Parachute Assembly System (CPAS) used on the Orion crew module. Figure 1 shows the riser cutter and the steel riser bundle which consists of six individual cables. Due to the highly compressed schedule, initial unavailability of the riser material and the Orion Forward Bay mechanical constraints, JSC primarily relied on a combination of internal ballistics analysis and LS-DYNA simulation for this project. Various one dimensional internal ballistics codes that use standard equation of state and conservation of energy have commonly used in the development of CAD devices for initial first order estimates and as an enhancement to the test program. While these codes are very accurate for propellant performance prediction, they usually lack a fully defined kinematic model for dynamic predictions. A simple piston device can easily and accurately be modeled using an equation of motion. However, the accuracy of analytical models is greatly reduced on more complicated devices with complex external loads, nonlinear trajectories or unique unlocking features. A 3D finite element model of CAD device with all critical features included can vastly improve the analytical ballistic predictions when it is used as a supplement to the ballistic code. During this project, LS-DYNA structural 3D model was used to predict the riser resisting load that was needed for the ballistic code. A Lagrangian model with eroding elements shown in Figure 2 was used for the blade, steel riser and the anvil. The riser material failure strain was fine tuned by matching the dent depth on the anvil with the actual test data. LS-DYNA model was also utilized to optimize the blade tip design for the most efficient cut. In parallel, the propellant type and the amount were determined by using CADPROG internal ballistics code. Initial test results showed a good match with LS-DYNA and CADPROG simulations. Final paper will present a detailed roadmap from initial ballistic modeling and LS-DYNA simulation to the performance testing. Blade shape optimization study will also be presented.

Oguz, Sirri↗
NASA NTRS2013

Comparison of Precision of Biomass Estimates in Regional Field Sample Surveys and Airborne LiDAR-Assisted Surveys in Hedmark County, Norway

Airborne scanning LiDAR (Light Detection and Ranging) has emerged as a promising tool to provide auxiliary data for sample surveys aiming at estimation of above-ground tree biomass (AGB), with potential applications in REDD forest monitoring. For larger geographical regions such as counties, states or nations, it is not feasible to collect airborne LiDAR data continuously ("wall-to-wall") over the entire area of interest. Two-stage cluster survey designs have therefore been demonstrated by which LiDAR data are collected along selected individual flight-lines treated as clusters and with ground plots sampled along these LiDAR swaths. Recently, analytical AGB estimators and associated variance estimators that quantify the sampling variability have been proposed. Empirical studies employing these estimators have shown a seemingly equal or even larger uncertainty of the AGB estimates obtained with extensive use of LiDAR data to support the estimation as compared to pure field-based estimates employing estimators appropriate under simple random sampling (SRS). However, comparison of uncertainty estimates under SRS and sophisticated two-stage designs is complicated by large differences in the designs and assumptions. In this study, probability-based principles to estimation and inference were followed. We assumed designs of a field sample and a LiDAR-assisted survey of Hedmark County (HC) (27,390 km2), Norway, considered to be more comparable than those assumed in previous studies. The field sample consisted of 659 systematically distributed National Forest Inventory (NFI) plots and the airborne scanning LiDAR data were collected along 53 parallel flight-lines flown over the NFI plots. We compared AGB estimates based on the field survey only assuming SRS against corresponding estimates assuming two-phase (double) sampling with LiDAR and employing model-assisted estimators. We also compared AGB estimates based on the field survey only assuming two-stage sampling (the NFI plots being grouped in clusters) against corresponding estimates assuming two-stage sampling with the LiDAR and employing model-assisted estimators. For each of the two comparisons, the standard errors of the AGB estimates were consistently lower for the LiDAR-assisted designs. The overall reduction of the standard errors in the LiDAR-assisted estimation was around 40-60% compared to the pure field survey. We conclude that the previously proposed two-stage model-assisted estimators are inappropriate for surveys with unequal lengths of the LiDAR flight-lines and new estimators are needed. Some options for design of LiDAR-assisted sample surveys under REDD are also discussed, which capitalize on the flexibility offered when the field survey is designed as an integrated part of the overall survey design as opposed to previous LiDAR-assisted sample surveys in the boreal and temperate zones which have been restricted by the current design of an existing NFI.

Comparison↗
DOE OSTI2013

Improvements to Nuclear Data and Its Uncertainties by Theoretical Modeling

This project addresses three important gaps in existing evaluated nuclear data libraries that represent a significant hindrance against highly advanced modeling and simulation capabilities for the Advanced Fuel Cycle Initiative (AFCI). This project will: Develop advanced theoretical tools to compute prompt fission neutrons and gamma-ray characteristics well beyond average spectra and multiplicity, and produce new evaluated files of U and Pu isotopes, along with some minor actinides; Perform state-of-the-art fission cross-section modeling and calculations using global and microscopic model input parameters, leading to truly predictive fission cross-sections capabilities. Consistent calculations for a suite of Pu isotopes will be performed; Implement innovative data assimilation tools, which will reflect the nuclear data evaluation process much more accurately, and lead to a new generation of uncertainty quantification files. New covariance matrices will be obtained for Pu isotopes and compared to existing ones. The deployment of a fleet of safe and efficient advanced reactors that minimize radiotoxic waste and are proliferation-resistant is a clear and ambitious goal of AFCI. While in the past the design, construction and operation of a reactor were supported through empirical trials, this new phase in nuclear energy production is expected to rely heavily on advanced modeling and simulation capabilities. To be truly successful, a program for advanced simulations of innovative reactors will have to develop advanced multi-physics capabilities, to be run on massively parallel super- computers, and to incorporate adequate and precise underlying physics. And all these areas have to be developed simultaneously to achieve those ambitious goals. Of particular interest are reliable fission cross-section uncertainty estimates (including important correlations) and evaluations of prompt fission neutrons and gamma-ray spectra and uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Effects of Galactic Irradiation on Thermal and Electronic Transport in Tungsten

The impact of irradiation on the thermal and electronic properties of materials is a persistent puzzle, particularly defect formation at the atomic and nanoscales. This work examines the nanoscale effects of low-energy irradiation on tungsten (W), focusing on defect-induced modifications to thermal and electronic transport. Using the site-projected thermal conductivity (SPTC) method [A. Gautam et al. PSS-RRL, 2400306, 2024], bulk and twin-grain boundary W with vacancy defects based on the Norgett–Robinson–Torrens displacements per atom model is analyzed. SPTC provides a detailed prediction of postcascade spatial thermal conductivity distribution. Electronic conductivity activity is estimated using the “N 2 method” [K. Nepal et al. Carbon, 119711, 2025] to explore the consequences of vacancies and grain boundaries, highlighting the defect-dependent nature of charge transport behavior. These findings offer high-resolution insights into irradiation-driven transport phenomena, with implications for space-exposed materials and nanoscale thermal/electronic management.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Microstructure and CPO evolution of dynamically recrystallized olivine during complex deformation conditions: a full-field numerical modeling approach

The rheological properties of mantle rocks are strongly dependent on their crystallographic preferred orientation (CPO). Olivine CPO, defined by the orientation of seismically fast [100] axes parallel to flow direction, is also thought to be a dominant contributor to seismic anisotropy in the Earth's upper mantle. However, the amount of deformation needed to overprint a new CPO on a pre-existing fabric and the impact of the inherited CPOs on the transient microstructure evolution, remain unknown. This study employs a full-field numerical approach (VPFFT-ELLE) to explore the dynamic recrystallization and microstructural evolution of olivine polycrystalline aggregates under complex deformation conditions. We test four combinations of successive pure shear and simple shear boundary conditions. Findings indicate that inherited CPOs influence subsequent deformation in a manner dependent on the kinematic relationship between successive stages. In all cases, a minor strain increment (ε ∼0.3–0.6) is sufficient to erase the previous microstructure and CPO. However, when deformation conditions change dramatically (e.g., stretching direction changes orthogonally), the intensity of the new CPO developed is significantly lower and strain distribution are specially altered. During a transient strain stage, pre-existing microstructures undergo extensive reworking, especially when deformation conditions are changed dramatically, such as switching from simple shear to a pure shear condition with a parallel shortening direction relative to the stretching direction. We estimate the significance of these results in interpreting observations of seismic velocity anisotropy, concluding that P-wave seismic anisotropy is significantly and positively correlated with the evolution of olivine CPO with deformation history. This research underscores the transient nature of microstructural rearrangement in olivine aggregates and the necessity for caution in interpreting seismic anisotropy in regions with complex deformation histories, as inherited CPOs can influence current fabric development and induce deviation to the present deformation conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A hybrid 3D/2D field response calculation for liquid argon detectors with PCB based anode plane

Liquid Argon Time Projection Chamber (LArTPC) technology is commonly utilized in neutrino detector designs. It enables detailed reconstruction of neutrino events with high spatial precision and low energy threshold. Its field response (FR) model describes the time-dependent electric currents induced in the anode-plane electrodes when ionization electrons drift nearby. An accurate and precise FR is a crucial input to LArTPC detector simulations and charge reconstruction. Established LArTPC designs have been based on parallel wire planes. It allows accurate and computationally economic two-dimensional (2D) FR models utilizing the translational symmetry along the direction of the wires. Recently, novel LArTPC designs utilize electrodes formed on printed circuit board (PCB) in the shape of strips with through holes. The translational symmetry is no longer a good approximation near the electrodes and a new FR calculation that employs regions with three dimensions (3D) has been developed. Extending the 2D models to 3D would be computationally expensive. Fortuitously, the nature of strips with through holes allows for a computationally economic approach based on the finite-difference method (FDM). In this paper, we present a new software package pochoir that calculates LArTPC field response for these new strip-based anode designs. This package combines 3D calculations in the volume near the electrodes with 2D far-field solutions to achieve fast and precise field response computation. We apply the resulting FR to simulate and reconstruct samples of cosmic-ray muons and 39 Ar decays from a Vertical Drift (VD) detector prototype operated at CERN. We find the difference between real and simulated data within 5%. Current state-of-the-art LArTPC software requires a 2D FR which we provide by averaging over one dimension and estimate that variations lost in this average are smaller than 7%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Ignition probability of polymer-bonded explosives accounting for multiple sources of material stochasticity

Accounting for the combined effect of multiple sources of stochasticity in material attributes, we develop an approach that computationally predicts the probability of ignition of polymer-bonded explosives (PBXs) under impact loading. The probabilistic nature of the specific ignition processes is assumed to arise from two sources of stochasticity. The first source involves random variations in material microstructural morphology; the second source involves random fluctuations in grain-binder interfacial bonding strength. The effect of the first source of stochasticity is analyzed with multiple sets of statistically similar microstructures and constant interfacial bonding strength. Subsequently, each of the microstructures in the multiple sets is assigned multiple instantiations of randomly varying grain-binder interfacial strengths to analyze the effect of the second source of stochasticity. Critical hotspot size-temperature states reaching the threshold for ignition are calculated through finite element simulations that explicitly account for microstructure and bulk and interfacial dissipation to quantify the time to criticality (t{sub c}) of individual samples, allowing the probability distribution of the time to criticality that results from each source of stochastic variation for a material to be analyzed. Two probability superposition models are considered to combine the effects of the multiple sources of stochasticity. The first is a parallel and series combination model, and the second is a nested probability function model. Results show that the nested Weibull distribution provides an accurate description of the combined ignition probability. The approach developed here represents a general framework for analyzing the stochasticity in the material behavior that arises out of multiple types of uncertainty associated with the structure, design, synthesis and processing of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Measurement-induced deterministic and probabilistic entanglement with strong and weak interactions

A scheme is proposed to transform spatial coherence of a single particle into entanglement. Two quantum systems can be entangled by having them interact in parallel with an ancillary particle in a Mach–Zehnder interferometer, then making a suitable post-selection of the particle followed by a conditional feedforward on one of the systems to be entangled. For a strong interaction between each system and the ancilla, the process works deterministically. For a weaker interaction only the probability of success is reduced, but the output continues to be a maximally entangled state. It is demonstrated that the process is optimal when the two interactions are symmetric, systems with continuous variables are considered, and the effects of the environment are taken into account. - Highlights: • Presents a scheme for deterministic entanglement based on feedforward, if a strong interaction is available. • Presents a scheme for probabilistic entanglement, if only a weak interaction is available. • Specifies the importance of an equal interaction strength in both arms. • Includes the effects of the environment and of the internal degrees of freedom of the ancilla.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Study of the second magnetization peak and the pinning behaviour in Ba(Fe 0.935 Co 0.065 ) 2 As 2 pnictide superconductor

Isothermal magnetic field dependence of magnetization and magnetic relaxation measurements were performed for the $H\parallel {\rm{c}}$ axis on a single crystal of Ba(Fe 0.935 Co 0.065 ) 2 As 2 pnictide superconductor having T c = 21.7 K. The second magnetization peak (SMP) for each isothermal M(H) was observed in a wide temperature range from T c to the lowest temperature of measurement (2 K). The magnetic field dependence of relaxation rate R(H), showed a peak (H spt) between H on (onset of SMP in M(H)) and H p (peak field of SMP in M(H)), which is likely to be related to a vortex-lattice structural phase transition, as suggested in the literature for a similar sample. In addition, the magnetic relaxation measured for magnetic fields near H spt showed some noise, which might be the signature of the structural phase transition of the vortex lattice. Analysis of the magnetic relaxation data using Maley's criterion and the collective pinning theory suggested that the SMP in the sample was due to the collective (elastic) to plastic creep crossover, which was also accompanied by a rhombic to square vortex lattice phase transition. The analysis of the pinning force density suggested a single dominating pinning mechanism in the sample, which did not showing the usual $\delta {l}$ and $\delta {T}_{{\rm{c}}}$ nature of pinning. Furthermore, the critical current density (J c ), estimated using the Bean critical state model, was found to be 5 × 10 5 A cm - 2 at 2 K in the zero magnetic field limit. Surprisingly, the maximum of the pinning force density was not responsible for the maximum value of the critical current density in the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Enhanced Raman scattering from aromatic dithiols electrosprayed into plasmonic nanojunctions

We describe surface enhanced Raman spectroscopy (SERS) experiments in which molecular coverage is systematically varied from 3.8 x 105 to 3.8 x 102 to 0.38 molecules/μm2 using electrospray deposition of ethanolic 4,4’-dimercaptostilbene (DMS) solutions. The plasmonic SERS substrate used herein consists of a well-characterized 2-dimensional (2D) array of silver nanospheres [see El-Khoury et al., J. Chem. Phys., 2014, 141, 214308], previously shown to feature uniform topography and plasmonic response, as well as intense SERS activity. When compared to their ensemble averaged analogues, the spatially and temporally averaged spectra of a single molecule exhibit several unique features including: (i) distinct relative intensities of the observable Raman-active vibrational states, (ii) more pronounced SERS backgrounds, and (iii) broader Raman lines indicative of faster vibrational dephasing. The first observation may be understood on the basis of an intuitive physical picture in which removal of averaging over multiple molecules exposes the tensorial nature of Raman scattering. When an oriented single molecule gives rise to the recorded SERS spectra, the relative orientation of the molecule with respect to vector components of the local electric field determines the relative intensities of the observable vibrational states. Using a single molecule SERS framework described herein, we derive a unique molecular orientation in which a single DMS molecule is isolated at a nanojunction formed between two silver nanospheres in the 2D array. The DMS molecule is found lying nearly flat with respect to the metal surface. The derived orientation of a single molecule at a plasmonic nanojunction is consistent with observations (ii) and (iii). In particular, a careful inspection of the temporal spectral variations along the recorded single molecule SERS time sequences reveals that the time-averaged SERS backgrounds arise from individual molecular events, marked by broadened SERS signatures. We assign the broadened spectra along the SERS time sequence – which sum up to a SERS background in the averaged spectra – to instances in which the π-framework of the DMS molecule is parallel to the metal surface. This also accounts for Raman line broadening as a result of fast vibrational dephasing and driven by molecular reorientation at a plasmonic nanojunction. Furthermore, we report on the orientation dependence of single molecule SERS enhancement factors. We find that in the case of a single DMS molecule isolated at a plasmonic nanojunction, molecular orientation may affect the derived single molecule SERS enhancement factor by up to 5 orders of magnitude. Taking both chemical effects as well as molecular orientation into account, we were able to estimate a single molecule enhancement factor of ~1010 in our measurements.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Induced magnetic anisotropy in Si-free nanocrystalline soft magnetic materials: A transmission x-ray diffraction study

In order to better understand the origin of field-induced anisotropy (K{sub u}) in Si-free nanocrystalline soft magnetic alloys, the lattice spacing of the bcc-Fe phase in nanocrystalline Fe{sub 94−x}Nb{sub 6}B{sub x} (x = 10, 12, 14) alloys annealed under an applied magnetic field has been investigated by X-ray diffraction in transmission geometry (t-XRD) with the diffraction vector parallel and perpendicular to the field direction. The saturation magnetostriction (λ{sub s}) of nanocrystalline Fe{sub 94−x}Nb{sub 6}B{sub x} was found to increase linearly with the volume fraction of the residual amorphous phase and is well described by taking into account the volume-weighted average of two local λ{sub s} values for the bcc-Fe nanocrystallites (−5 ± 2 ppm) and the residual amorphous matrix (+8 ± 2 ppm). The lattice distortion required to produce the measured K{sub u} values (∼100 J/m{sup 3}) was estimated via the inverse magnetostrictive effect using the measured λ{sub s} values and was compared to the lattice spacing estimations made by t-XRD. The lattice strain required to produce K{sub u} under the magnetoelastic model was not observed by the t-XRD experiments and so the findings of this study suggest that the origin of magnetic field induced K{sub u} cannot be explained through the magnetoelastic effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2007

A Side by Side Comparison of Filter-Based PM(sub 2.5) Measurements at a Suburban Site: A Closure Study

Reliable determination of the effects of air quality on public health and the environment requires accurate measurement of PM(sub 2.5) mass and the individual chemical components of fine aerosols. This study seeks to evaluate PM(sub 2.5) measurements that are part of a newly established national network by comparing them with a more conventional sampling system. Experiments were carried out during 2002 at a suburban site in Maryland, United States, where two samplers from the U.S. Environmental Protection Agency (USEPA) Speciation Trends Network: Met One Speciation Air Sampling System STNS and Thermo Scientific Reference Ambient Air Sampler STNR, two Desert Research Institute Sequential Filter Samplers DRIF, and a continuous TEOM monitor (Thermo Scientific Tapered Element Oscillating Microbalance) were sampling air in parallel. These monitors differ not only in sampling configuration but also in protocol-specific sample analysis procedures. Measurements of PM(sub 2.5) mass and major contributing species were well correlated among the different methods with r-values > 0.8. Despite the good correlations, daily concentrations of PM(sub 2.5) mass and major contributing species were significantly different at the 95% confidence level from 5 to 100% of the time. Larger values of PM(sub 2.5) mass and individual species were generally reported from STNR and STNS. The January STNR average PM(sub 2.5) mass (8.8 (micro)g/per cubic meter) was 1.5 (micro)g/per cubic meter larger than the DRIF average mass. The July STNS average PM(sub 2.5) mass (27.8 (micro)g/per cubic meter) was 3.8 (micro)g/per cubic meter larger than the DRIF average mass. These differences can only be partially accounted for by known random errors. Variations in flow control, face velocity, and sampling artifacts likely influence the measurement of PM(sub 2.5) speciation and mass closure. Simple statistical tests indicate that the current uncertainty estimates used in the STN network may underestimate the actual uncertainty.

Haines, Jennifer C.↗
NASA NTRS2008

Re-Engineering the Tropical Rainfall Measuring Mission (TRMM) Satellite Utilizing Goddard Space Flight Center (GSFC) Mission Services Center (GMSEC) Middleware Based Technology to Enable Lights Out Operations and Autonomous Re-Dump of Lost Telemetry Data

The Tropical Rainfall Measuring Mission (TRMM) spacecraft was launched in November of 1996 in order to obtain unique three dimensional radar cross sectional observations of cloud structures with particular interest in hurricanes. The TRMM mission life was recently extended with current estimates that operations will continue through the 2012-2013 timeframe. Faced with this extended mission profile, the project has embarked on a technology refresh and re-engineering effort. TRMM has recently implemented a re-engineering effort to expand a middleware based messaging architecture to enable fully redundant lights-out of flight operations activities. The middleware approach is based on the Goddard Mission Services Evolution Center (GMSEC) architecture, tools and associated open-source Applications Programming Interface (API). Middleware based messaging systems are useful in spacecraft operations and automation systems because private node based knowledge (such as that within a telemetry and command system) can be broadcast on the middleware messaging bus and hence enable collaborative decisions to be made by multiple subsystems. In this fashion, private data is made public and distributed within the local area network and multiple nodes can remain synchronized with other nodes. This concept is useful in a fully redundant architecture whereby one node is monitoring the processing of the 'prime' node so that in the event of a failure the backup node can assume operations of the prime, without loss of state knowledge. This paper will review and present the experiences, architecture, approach and lessons learned of the TRMM re-engineering effort centered on the GMSEC middleware architecture and tool suite. Relevant information will be presented that relates to the dual redundant parallel nature of the Telemetry and Command (T and C) and Front-End systems and how these systems can interact over a middleware bus to achieve autonomous operations including autonomous commanding to recover missing science data during the same spacecraft contact.

Marius, Julio L.↗
DOE OSTI2025

Bayesian Optimized Deep Ensemble for Uncertainty Quantification of Deep Neural Networks: a System Safety Case Study on Sodium Fast Reactor Thermal Stratification Modeling

Deep neural networks (DNNs) are increasingly important to scientific computing and engineering system simulations. Accurate uncertainty quantification (UQ) for DNNs is critical in safety-sensitive engineering domains. Traditional Deep Ensemble (DE) methods, while easy to implement, frequently suffer from poorly calibrated uncertainty estimates and limited predictive accuracy due to reliance on fixed architectures with varied weight initializations. To address these issues, we introduce a workflow that combines Bayesian Optimization (BO) and DE. The workflow is modular, scalable, and integrates parallel BO initialized with Sobol sequences to individually optimize the hyperparameters of each ensemble member. This method enhances ensemble diversity, improves predictive accuracy, and provides reliable uncertainty estimates. We evaluate the proposed BODE approach in a sodium fast reactor thermal stratification modeling case study, where we used a densely connected convolutional neural network to predict turbulent viscosity during the reactor transient with consideration of data noise. We benchmark its performance against several optimization approaches, including baseline deep ensemble, evolutionary algorithm-optimized ensemble, ensemble formed via random search combined with greedy selection, and a BO ensemble using random initialization. Here, our results demonstrate superior performance of the developed BODE approach. In noise-free scenarios, BODE notably reduces incorrect aleatoric uncertainty and significantly enhances predictive accuracy. Under conditions of 5% and 10% Gaussian noise, BODE adaptively quantifies uncertainty proportional to data noise, achieving up to an 80% reduction in root mean square error compared to baseline methods and producing well-calibrated prediction intervals.

Bayesian optimization↗
DOE OSTI2014

Final Report for Project "Framework Application for Core-Edge Transport Simulations (FACETS)"

This is the final report for the Colorado State University Component of the FACETS Project. FACETS was focused on the development of a multiphysics, parallel framework application that could provide the capability to enable whole-device fusion reactor modeling and, in the process, the development of the modeling infrastructure and computational understanding needed for ITER. It was intended that FACETS be highly flexible, through the use of modern computational methods, including component technology and object oriented design, to facilitate switching from one model to another for a given aspect of the physics, and making it possible to use simplified models for rapid turnaround or high-fidelity models that will take advantage of the largest supercomputer hardware. FACETS was designed in a heterogeneous parallel context, where different parts of the application can take advantage through parallelism based on task farming, domain decomposition, and/or pipelining as needed and applicable. As with all fusion simulations, an integral part of the FACETS project was treatment of the coupling of different physical processes at different scales interacting closely. A primary example for the FACETS project is the coupling of existing core and edge simulations, with the transport and wall interactions described by reduced models. However, core and edge simulations themselves involve significant coupling of different processes with large scale differences. Numerical treatment of coupling is impacted by a number of factors including, scale differences, form of information transferred between processes, implementation of solvers for different codes, and high performance computing concerns. Operator decomposition involving the computation of the individual processes individually using appropriate simulation codes and then linking/synchronizing the component simulations at regular points in space and time, is the defacto approach to high performance simulation of multiphysics, multiscale systems. Various forms of operator decomposition are used in nearly all fusion simulations. However, operator decomposition generally has a complex effect on accuracy and stability of numerical simulations. Yet, these effects can be difficult to detect. The Colorado State University component of the FACETS team led by P.I.D. Estep was focused on analyzing the effects of operator decomposition on fusion simulations. The approach was based on a posteriori error analysis employing adjoint problems, computable residuals, and variational analysis to produce accurate computational error estimates for quantities of interest. Computable residuals are used to quantify the effects of various discretization choices. The generalized Greens function satisfying the adjoint problem quantities the effects of stability. Technical issues to be addressed included: (1) defining appropriate adjoint operators for operator decomposition discretizations; (2) determining the appropriate residuals for the multifaceted aspects involved with multiphysics discretizations; (3) producing the estimates within the computational framework of existing fusion codes; (4) carrying out the analysis for discretizations used in fusion simulations; and (5) devising efficient approaches to mitigating the effects of discretization. This report provides a summary of the accomplished research and a detailed description of personnel, activities, outcomes and achievements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules

Abstract Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Kelvin–Helmholtz instability under stabilizing parallel magnetic field in nonhomogeneous compressible MHD flows

We study the Kelvin–Helmholtz instability (KHI) for the general case of a compressible, nonhomogeneous, magnetized plasma flow. The study is limited to a vortex sheet interface with an imposed parallel magnetic field. We introduce a new formalism based on a convective Mach number M c , a convective Alfvénic Mach number M Ac , and a total convective Mach number that combines the two. We derive an analytic expression of the KHI growth rate for a homogeneous flow (i.e., zero Atwood number, A=0) that converges toward both the expression for unmagnetized compressible flow and Chandrasekhar's expression for magnetized incompressible flow. Otherwise, the dispersion relation is solved numerically and allows deriving general stability diagrams of magnetized KHI for the triplet (A, M c , β −plasma) parameters. We show these parameters uniquely define all configurations for a parallel magnetic field. We also construct diagrams with respect to the convective Alfvénic Mach number, the β − plasma parameter, or the magnetic field showing which magnetic field strength is required for stabilizing a given shear flow. The theoretical growth rates are compared with 18 simulations made with the GAMERA code, currently used for 3D magnetospheric simulations. Finally, we apply our results to the analysis of a past KHI experiment performed at the OMEGA laser facility, showing linear theory succeeds to provide accurate estimates of the growth rate at early times. We further discuss how our results can inform future experiments in the high-Mach magnetized regime at the National Ignition Facility. Possible limitations of the study due to resistive, mixing, or turbulence effects are discussed.

compressible flows↗
NASA NTRS2010

Lunar Reconnaissance Orbiter (LRO) Sun Safe Mode

The Lunar Reconnaissance Orbiter (LRO), a spacecraft designed and built at the National Aeronautics and Space Administration s (NASA) Goddard Space Flight Center (GSFC) in Greenbelt, MD, was launched on June 18, 2009 from Cape Canaveral. It is currently in orbit about the Moon taking detailed science measurements and providing a highly accurate mapping of the suface in preparation for the future return of astronauts to a permanent moon base. Onboard the spacecraft is a complex set of algorithms designed by the attitude control engineers at GSFC to control the pointig for all operational events, including anomalies that require the spacecraft to be put into a well known attitude configuration for a sufficiently long duration to allow for the investigation and correction of the anomaly. GSFC level requirements state that each spacecraft s control system design must include a configuration for this pointing and lso be able to maintain a thermally safe and power positive attitude. This stable control algorithm for anomalous events is commonly referred to as the safe mode and consists of control logic thatwill put the spacecraft in this safe configuration defined by the spacecraft s hardware, power and environment capabilities and limitations. The LRO Sun Safe mode consists of a coarse sun-pointing set of algorithms that puts the spacecraft into this thermally safe and power positive attitude and can be achieved wihin a required amount of time from any initial attitude, provided that the system momentum is within the momentum capability of the reaction wheels. On LRO the Sun Safe mode makes use of coarse sun sensors (CSS), an inertial reference unit (IRU) and reaction wheels (RW) to slew the spacecraft to a solar inertial pointing. The CSS and reaction wheels have some level of redundancy because of their numbers. However, the IRU is a single-point-failure piece of hardware. Without the rate information provided by the IRU, the Sun Safe control algorithms could not maintain the required pointing, so a sub-mode of the Sun Safe mode that does not use the IRU was designed. This submode, referred to as the Sun Safe Gyroless control mode, consists of an algorithm that estimates rate information from the CSS and the RW measurements. RW momentum information is used to estimate the body rate parallel to the target sunline, which CSS alone would not be able to observe. Sun Safe can be autonomously, or via ground command, entered from any other control mode and in the event the IRU is not providing rate information, the control mode is switched to the gyroless submode. This paper looks at the design of the Sun Safe modes and discusses the constraints placed on the algorithm and how the mode wored around these constraints. Items of particular interest include CSS placement on the Solar Array (SA) and its implications to design, estimation of body rate information for the Sun Safe Gyroless control mode, and the effect of solar eclipse on each of the Sun Safe modes. Placing CSS on the SA was necessary for the means to put the Sun along the targeted sun-line, nominally normal to the SA panels, for all operational considerations. This had design implications for determining a sun vector during normal SA operations, if one or both gimbals become inoperable and when the SA is in a stowed configuration. The ability of body rate estimation in Sun Safe Gyroless not only uses CSS sun vector data but requires RW momentum measuremens to estimate rates parallel to the sun-line. LRO encounters solar eclipses of some length for most of its orbits about the Moon. With the lack of CSS measurement data a design was implemented in both Sun Safe and Sun Safe Gyroless, they differ because of having or not having IRU measurement data, to carry the spacecraft through these eclipse periods. This paper also includes some discussion of sun avoidance and how it affected design decisions during nominal and eclipse perids for each of the Sun Safe modes.

Garrick, Joseph↗