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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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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Towards efficient backward-in-time adjoint computations using data compression techniques

In the context of a posteriori error estimation for nonlinear time-dependent partial differential equations, the state-of-the-practice is to use adjoint approaches which require the solution of a backward-in-time problem defined by a linearization of the forward problem. One of the major obstacles in the practical application of these approaches, we found, is the need to store, or recompute, the forward solution to define the adjoint problem and to evaluate the error representation. Our study considers the use of data compression techniques to approximate forward solutions employed in the backward-in-time integration. The development derives an error representation that accounts for the difference between the standard-approach and the compressed approximation of the forward solution. This representation is algorithmically similar to the standard representation and only requires the computation of the quantity of interest for the forward solution and the data-compressed reconstructed solution (i.e. scalar quantities that can be evaluated as the forward problem is integrated). This approach is then compared with existing techniques, such as checkpointing and time-averaged adjoints. Lastly, we provide numerical results indicating the potential efficiency of our approach on a transient diffusion–reaction equation and on the Navier–Stokes equations. These results demonstrate memory compression ratios up to 450×450× while maintaining reasonable accuracy in the error-estimates.

42 ENGINEERING↗
DOE OSTI2021

Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions

Here, in this work, we assess the ability of different density functional theory methods to reproduce the vertical/adiabatic detachment energies (VDEs/ADEs) of a series of 40 anions, including monoanion versus multiply charged anions (MCAs) and covalent versus noncovalent interaction. The statistical analysis of errors is firstly performed by comparing the theoretical values with the experimental benchmark data obtained from the negative ion photoelectron spectroscopy (NIPES). The proposed optimally tuned range-separated (OTRS) functionals are proved to not only well reproduce the experimental VDEs/ADEs, but also simulate experimental NIPES. The result implies a more serious issue of delocalization error for MCAs and a balanced description of electron-rich/- deficient region of anions is necessary. The radius of the spherically symmetric average electron localization function (ELF) region is demonstrated as a useful descriptor for the characterization of electronic structure of anionic systems and a quasilinear fitting model is proposed to efficiently obtain their OTRS parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Residual-based error correction for neural operator accelerated infinite-dimensional Bayesian inverse problems

We explore using neural operators, or neural network representations of nonlinear maps between function spaces, to accelerate infinite-dimensional Bayesian inverse problems (BIPs) with models governed by nonlinear parametric partial differential equations (PDEs). Neural operators have gained significant attention in recent years for their ability to approximate the parameter-to-solution maps defined by PDEs using as training data solutions of PDEs at a limited number of parameter samples. The computational cost of BIPs can be drastically reduced if the large number of PDE solves required for posterior characterization are replaced with evaluations of trained neural operators. However, reducing error in the resulting BIP solutions via reducing the approximation error of the neural operators in training can be challenging and unreliable. We provide an a priori error bound result that implies certain BIPs can be ill-conditioned to the approximation error of neural operators, thus leading to inaccessible accuracy requirements in training. To reliably deploy neural operators in BIPs, we consider a strategy for enhancing the performance of neural operators: correcting the prediction of a trained neural operator by solving a linear variational problem based on the PDE residual. We show that a trained neural operator with error correction can achieve a quadratic reduction of its approximation error, all while retaining substantial computational speedups of posterior sampling when models are governed by highly nonlinear PDEs. The strategy is applied to two numerical examples of BIPs based on a nonlinear reaction–diffusion problem and deformation of hyperelastic materials. We demonstrate that posterior representations of the two BIPs produced using trained neural operators are greatly and consistently enhanced by error correction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

An efficient explicit implementation of a near-optimal quantum algorithm for simulating linear dissipative differential equations

We propose an efficient block-encoding technique for the implementation of the Linear Combination of Hamiltonian Simulations (LCHS) for simulating dissipative initial-value problems. This algorithm approximates a target nonunitary operator as a weighted sum of Hamiltonian evolutions, thereby emulating a dissipative problem by mixing various time scales. We introduce an efficient encoding of the LCHS into a quantum circuit based on a simple coordinate transformation that turns the dependence on the summation index into a trigonometric function. Classically, this method is equivalent to the use of a highly accurate Fejér-Clenshaw-Curtis quadrature formula. Quantumly, this significantly simplifies block-encoding of a dissipative problem and allows one to perform an exponential number of Hamiltonian simulations by a single Quantum Signal Processing (QSP) circuit. The resulting LCHS circuit has high success probability and the selector scales logarithmically with the number of terms in the LCHS sum and linearly with time. Careful analysis of error convergence proves that this method is more efficient than other LCHS circuits that have recently appeared in the literature. We verify the quantum circuit and its scaling by simulating it on a digital emulator of fault-tolerant quantum computers and, as a test problem, solve the advection-diffusion equation. The proposed algorithm can be used for simulating a wide class of nonunitary initial-value problems including the Liouville equation with added dissipation and linear embeddings of nonlinear systems, such as the Koopman-von Neumann and Carleman embeddings.

Novikau, I [Lawrence Livermore National Laboratory↗
DOE OSTI2025

Quantifying UAS Observation Error Variance Used in Data Assimilation Systems and Its Impact on Predictive Skill

Observation error determines the weights of the observations and background state used in data assimilation to generate analyses. Quantifying observation error is critical for the optimal assimilation of observational data sets. Uncrewed Aircraft System (UAS) observations have shown potential benefits in filling observational gaps in the lower atmosphere; however, characterization of their error characteristics has been limited. To optimize the use of UAS observations in numerical weather prediction, UAS observation error is estimated based on the 3‐cornered hat diagnostic approach which uses three independent estimates of the atmospheric state. This approach is applied to data from the 2018 Lower Atmospheric Profiling Studies at Elevation‐a Remotely‐piloted Aircraft Team Experiment field campaign using collocated UAS and rawinsonde observations along with output from a set of convection‐permitting model simulations. The estimated observation error values for UAS temperature, wind, and relative humidity measurements were found to be only weakly dependent on height AGL with mean values equal to 0.5°C, 0.8 m s −1 , and 3%, respectively. Only the newly estimated observation error for temperature differed from that previously used to assimilate commercial aircraft observations into global models (1.0°C). However, using this reduced temperature observation error produced more accurate mesoscale analyses and forecasts of both terrain‐driven flows and convection initiation generated by colliding outflow boundaries within the San Luis Valley of Colorado.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Error and uncertainty in Raman thermal conductivity measurements

We investigated error and uncertainty in Raman thermal conductivity measurements via finite element based numerical simulation of two geometries often employed -- Joule-heating of a wire and laser-heating of a suspended wafer. Using this methodology, the accuracy and precision of the Raman-derived thermal conductivity are shown to depend on (1) assumptions within the analytical model used in the deduction of thermal conductivity, (2) uncertainty in the quantification of heat flux and temperature, and (3) the evolution of thermomechanical stress during testing. Apart from the influence of stress, errors of 5% coupled with uncertainties of ±15% are achievable for most materials under conditions typical of Raman thermometry experiments. Error can increase to >20%, however, for materials having highly temperature dependent thermal conductivities or, in some materials, when thermomechanical stress develops concurrent with the heating. A dimensionless parameter -- termed the Raman stress factor -- is derived to identify when stress effects will induce large levels of error. Together, the results compare the utility of Raman based conductivity measurements relative to more established techniques while at the same time identifying situations where its use is most efficacious.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The study of frequency-scan photothermal reflectance technique for thermal diffusivity measurement

A frequency scan photothermal reflectance technique to measure thermal diffusivity of bulk samples is studied in this manuscript. Similar to general photothermal reflectance methods, an intensity-modulated heating laser and a constant intensity probe laser are used to determine the surface temperature response under sinusoidal heating. The approach involves fixing the distance between the heating and probe laser spots, recording the phase lag of reflected probe laser intensity with respect to the heating laser frequency modulation, and extracting thermal diffusivity using the phase lag – (frequency) 1/2 relation. The experimental validation is performed on three samples (SiO 2 , CaF 2 and Ge), which have a wide range of thermal diffusivities. The measured thermal diffusivity values agree closely with literature values. Lastly, compared to the commonly used spatial scan method, the experimental setup and operation of the frequency scan method are simplified, and the uncertainty level is equal to or smaller than that of the spatial scan method.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Comparative study of 0° X-cut and Y + 36°-cut lithium niobate high-voltage sensing

A comparison study between Y + 36° and 0° X-cut lithium niobate (LiNbO{sub 3}) was performed to evaluate the influence of crystal cut on the acoustic propagation to realize a piezoelectric high-voltage sensor. The acoustic time-of-flight for each crystal cut was measured when applying direct current (DC), alternating current (AC), and pulsed voltages. Results show that the voltage-induced shift in the acoustic wave propagation time scaled quadratically with voltage for DC and AC voltages applied to X-cut crystals. For the Y + 36° crystal, the voltage-induced shift scales linearly with DC voltages and quadratically with AC voltages. When applying 5 μs voltage pulses to both crystals, the voltage-induced shift scaled linearly with voltage. For the Y + 36° cut, the voltage-induced shift from applying DC voltages ranged from 10 to 54 ps and 35 to 778 ps for AC voltages at 640 V over the frequency range of 100 Hz–100 kHz. Using the same conditions as the Y + 36° cut, the 0° X-cut crystal sensed a shift of 10–273 ps for DC voltages and 189–813 ps for AC voltage application. For 5 μs voltage pulses, the 0° X-cut crystal sensed a voltage induced shift of 0.250–2 ns and the Y + 36°-cut crystal sensed a time shift of 0.115–1.6 ns. This suggests a frequency sensitive response to voltage where the influence of the crystal cut was not a significant contributor under DC, AC, or pulsed voltage conditions. The measured DC data were compared to a 1-D impedance matrix model where the predicted incremental length changed as a function of voltage. When the voltage source error was eliminated through physical modeling from the uncertainty budget, the combined uncertainty of the sensor (within a 95% confidence interval) decreased to 0.0033% using a Y + 36°-cut crystal and 0.0032% using an X-cut crystal for all the voltage conditions used in this experiment.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Validation metrics for turbulent plasma transport

Developing accurate models of plasma dynamics is essential for confident predictive modeling of current and future fusion devices. In modern computer science and engineering, formal verification and validation processes are used to assess model accuracy and establish confidence in the predictive capabilities of a given model. This paper provides an overview of the key guiding principles and best practices for the development of validation metrics, illustrated using examples from investigations of turbulent transport in magnetically confined plasmas. Particular emphasis is given to the importance of uncertainty quantification and its inclusion within the metrics, and the need for utilizing synthetic diagnostics to enable quantitatively meaningful comparisons between simulation and experiment. As a starting point, the structure of commonly used global transport model metrics and their limitations is reviewed. An alternate approach is then presented, which focuses upon comparisons of predicted local fluxes, fluctuations, and equilibrium gradients against observation. The utility of metrics based upon these comparisons is demonstrated by applying them to gyrokinetic predictions of turbulent transport in a variety of discharges performed on the DIII-D tokamak [J. L. Luxon, Nucl. Fusion 42, 614 (2002)], as part of a multi-year transport model validation activity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Estimating the performance of lithium beam measurements of current density and electron density in an H-mode pedestal

The lithium beam is an effective diagnostic tool for investigation of stability and particle transport in the pedestal. It was used successfully to measure edge current density on DIII-D, achieving qualitative agreement with neoclassical models. Electron density profiles were also measured. Proposed upgrades will continue these measurements with higher reliability as well as explore edge current measurements using spectroscopy. The optics will be redesigned to optimize throughput and aperture broadening and to replace the photomultiplier tubes with avalanche photodiodes. Here, the new system will yield detailed measurements of the pedestal, complementing existing diagnostics for investigating pedestal stability, edge localized mode cycle, and particle transport through the pedestal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Implementation of a Wollaston interferometry diagnostic on OMEGA EP

Here, a Wollaston interferometer is presented for use in measuring the electron density of plasma plumes created in experiments on the OMEGA EP laser system. The diagnostic is installed as an additional arm on the 4ω probe system, a suite of diagnostics that share a 10 ps pulse of 263 nm laser light captured by an imaging system at f /4. The interferometer utilizes a Wollaston prism to create two angularly separated beams from a single input probe beam, split at any angle between 0° and 90°. This configuration is implemented uniquely such that fringe spacing may be altered independently of field of view, magnification, and imaging resolution, from a range of 17 to 76 μm/fringe. The region of overlap between the two beams forms a total field of view of approximately 1.2 × 1.6 mm at the target chamber center with an imaging resolution of 5 μm. Using this configuration, here it is shown that plasma density may be accurately characterized over a range of 3 × 10 18 –1 × 10 20 cm -3 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

A STATISTICAL RECONSTRUCTION OF THE PLANET POPULATION AROUND KEPLER SOLAR-TYPE STARS

Using the cumulative catalog of planets detected by the NASA Kepler mission, we reconstruct the intrinsic occurrence of Earth- to Neptune-size (1-4 R {sub ⊕}) planets and their distributions with radius and orbital period. We analyze 76,711 solar-type (0.8 < R {sub *}/R {sub ☉} < 1.2) stars with 430 planets on 20-200 day orbits, excluding close-in planets that may have been affected by the proximity to the host star. Our analysis considers errors in planet radii and includes an ''iterative simulation'' technique that does not bin the data. We find a radius distribution that peaks at 2-2.8 Earth radii, with lower numbers of smaller and larger planets. These planets are uniformly distributed with logarithmic period, and the mean number of such planets per star is 0.46 ± 0.03. The occurrence is ∼0.66 if planets interior to 20 days are included. We estimate the occurrence of Earth-size planets in the ''habitable zone'' (defined as 1-2 R {sub ⊕}, 0.99-1.7 AU for solar-twin stars) as 6.4{sub −1.1}{sup +3.4}%. Our results largely agree with those of Petigura et al., although we find a higher occurrence of 2.8-4 Earth-radii planets. The reasons for this excess are the inclusion of errors in planet radius, updated Huber et al. stellar parameters, and also the exclusion of planets that may have been affected by proximity to the host star.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Three-Phase Power Converter-Based Real-Time Synchronous Generator Emulation

This paper develops a synchronous generator emulator by using a three-phase voltage source converter for transmission level power system testing. Different interface algorithms are compared, and the voltage type ideal transformer model is selected considering accuracy and stability. At the same time, closed-loop voltage control with current feed-forward is proposed to decrease the emulation error. The emulation is then verified through two different ways. First, the output waveforms of the emulator in experiments are compared with the simulation under the same condition. Second, a transfer function perturbation-based error model is obtained and redefined as the relative error for the amplitude and phase between the emulated and the target system over the frequency range of interest. Finally, the major cause of the error is investigated through a quantitative analysis of the error with varying parameters.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Absolute timing calibration of the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission

The Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission (XRISM) is designed to have a good timing capability with the mission-level requirement of 1 ms as the absolute time tagging accuracy to suffice the needs for observatory science. In the ground calibration campaign, the absolute and relative timing offsets were measured using pulsed X-rays from the modulated X-ray sources. These offsets were used to determine calibration parameters, the Resolve timing coefficients, which are used in the offline correction of event times. In the orbit, reevaluation of the timing coefficients was carried out using the Crab pulsar, which was observed in two periods, one in the performance verification phase and the other in the guest observation phase. We report the absolute timing calibration of XRISM/Resolve using the ground and in-orbit data. Although the requirement is likely satisfied with the ground parameters, the timing coefficients have been refined using the in-orbit calibration to improve the timing accuracy. In addition, for the first time, we present the interpretation of the absolute timing offset originating from the analog and digital processing of X-ray events unique to a microcalorimeter spectrometer and present a complete view of the timing error of the Resolve instrument.

Astronomy and AstroPhysics↗
DOE OSTI2014

SU-E-T-310: Targeting Safety Improvements Through Analysis of Near-Miss Error Detection Points in An Incident Learning Database

Purpose: Radiation treatment planning involves a complex workflow that can make safety improvement efforts challenging. This study utilizes an incident reporting system to identify detection points of near-miss errors, in order to guide our departmental safety improvement efforts. Previous studies have examined where errors arise, but not where they are detected or their patterns. Methods: 1377 incidents were analyzed from a departmental nearmiss error reporting system from 3/2012–10/2013. All incidents were prospectively reviewed weekly by a multi-disciplinary team, and assigned a near-miss severity score ranging from 0–4 reflecting potential harm (no harm to critical). A 98-step consensus workflow was used to determine origination and detection points of near-miss errors, categorized into 7 major steps (patient assessment/orders, simulation, contouring/treatment planning, pre-treatment plan checks, therapist/on-treatment review, post-treatment checks, and equipment issues). Categories were compared using ANOVA. Results: In the 7-step workflow, 23% of near-miss errors were detected within the same step in the workflow, while an additional 37% were detected by the next step in the workflow, and 23% were detected two steps downstream. Errors detected further from origination were more severe (p<.001; Figure 1). The most common source of near-miss errors was treatment planning/contouring, with 476 near misses (35%). Of those 476, only 72(15%) were found before leaving treatment planning, 213(45%) were found at physics plan checks, and 191(40%) were caught at the therapist pre-treatment chart review or on portal imaging. Errors that passed through physics plan checks and were detected by therapists were more severe than other errors originating in contouring/treatment planning (1.81 vs 1.33, p<0.001). Conclusion: Errors caught by radiation treatment therapists tend to be more severe than errors caught earlier in the workflow, highlighting the importance of safety checks in dosimetry and physics. We are utilizing our findings to improve manual and automated checklists for dosimetry and physics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

An Optimization-based Atomistic-to-Continuum Coupling Method

In this paper, we present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the latter as a constrained optimization problem with virtual Dirichlet controls on the interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Separation, rather then blending of the atomistic and continuum problems, and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. Finally, we present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body potential with next-nearest neighbor interactions.

97 MATHEMATICS AND COMPUTING↗