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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
DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Direct and precise measurement of displacement and velocity of flexible web in roll-to-roll manufacturing systems

Interest in the production of printed electronics using a roll-to-roll system has gradually increased due to its low mass-production costs and compatibility with flexible substrate. To improve the accuracy of roll-to-roll manufacturing systems, the movement of the web needs to be measured precisely in advance. In this paper, a novel measurement method is developed to measure the displacement and velocity of the web precisely and directly. The proposed algorithm is based on the traditional single field encoder principle, and the scale grating has been replaced with a printed grating on the web. Because a printed grating cannot be as accurate as a scale grating in a traditional encoder, there will inevitably be variations in pitch and line-width, and the motion of the web should be measured even though there are variations in pitch and line-width in the printed grating patterns. For this reason, the developed algorithm includes a precise method of estimating the variations in pitch. In addtion, a method of correcting the Lissajous curve is presented for precision phase interpolation to improve measurement accuracy by correcting Lissajous circle to unit circle. The performance of the developed method is evaluated by simulation and experiment. In the experiment, the displacement error was less than 2.5 μm and the velocity error of 1σ was about 0.25%, while the grating scale moved 30 mm.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}–benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ΔCCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Møller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ωB97X-V, perform with similar accuracy for this system, as do ωB97X and M06-L.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Modeling direct interband tunneling. I. Bulk semiconductors

Interband tunneling is frequently studied using the semiclassical Kane model, despite uncertainty about its validity. Revisiting the physical basis of this formula, we find that it neglects coupling to other bands and underestimates transverse tunneling. As a result, significant errors can arise at low and high fields for small and large gap materials, respectively. We derive a simple multiband tunneling model to correct these defects analytically without arbitrary parameters. Through extensive comparison with band structure and quantum transport calculations for bulk InGaAs, InAs, and InSb, we probe the accuracy of the Kane and multiband formulas and establish the superiority of the latter. We also show that the nonlocal average electric field should be used when applying either of these models to nonuniform potentials. Our findings are important for efficient analysis and simulation of bulk semiconductor devices involving tunneling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Zero-point energy, tunneling, and vibrational adiabaticity in the Mu + H2 reaction

Abstract: Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review [Aldegunde et al., Mol. Phys. 111, 3169 (2013)] of the thermal and vibrationally-stateselected reaction of Mu with H2 raises a number of issues that are addressed here. We show that some earlier quantum mechanical calculations of the Mu + H2 reaction, which are highlighted in this review and which have been used to benchmark approximate methods, are in error by as much as 19% in the low-temperature limit. We demonstrate that an approximate treatment of the Born–Oppenheimer diagonal correction that was used in some recent studies is not valid for treating the vibrationally-state-selected reaction. We also discuss why vibrationally adiabatic potentials that neglect bend zero-point energy are not a useful analytical tool for understanding reaction rates and why vibrationally nonadiabatic transitions cannot be understood by considering tunneling through vibrationally adiabatic potentials. Finally, we present calculations on a hierarchical family of potential energy surfaces to assess the sensitivity of rate constants to the quality of the potential surface.

Born–Oppenheimer diagonal correction, kinetic isot↗
DOE OSTI2024

Resource Assessment for Distributed Wind Energy: An Evaluation of Best-Practice Methods in the Continental US

Current wind resources within the United States (US) indicate a potential to profitably install nearly 1,400 gigawatts of distributed wind (DW) capacity. This amount is equivalent to over half of the United States’ current energy demand from electricity, making it enough to power millions of homes and businesses and replace countless fossil fuel-based generating plants. Despite the potential growth of DW in the US, deployments are presently hindered by a lack of confidence in resource estimation methods. One potential challenge is that smaller-scale turbines, with hub heights of 40 meters or less, are disproportionately impacted by obstacles such as buildings and vegetation. These obstacles may produce complex wake effects, best modeled with high-fidelity complex fluid dynamics (CFD) models that are too computationally expensive to use for routine siting and resource assessment. Thus, installers today make use of heuristics and simple equations to approximate the impact of obstacles while also leveraging long-term resource data from commercial or publicly available atmospheric models. This study evaluates these historical and commonly used methods alongside new lower-order obstacle models produced from CFD simulations and measurement-based bias correction. The preliminary results from this study show the importance of taking care in the choice and application of mesoscale atmospheric models and the significant value of bias correction using measurements from nearby meteorological towers. Detailed obstacle modeling provides only modest additional gains in performance and, in some cases, can add error, especially at sites where turbines have already been located to avoid obvious impact from upwind obstacles. These findings reinforce the importance of collecting in situ measurements and suggest that obstacle models may be better applied in practice to automated or computer-aided siting, rather than in economic wind resource assessments.

17 WIND ENERGY↗
DOE OSTI2016

Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit

Here we perform ab initio quantum Monte Carlo (QMC) simulations of the warm dense uniform electron gas in the thermodynamic limit. By combining QMC data with the linear response theory, we are able to remove finite-size errors from the potential energy over the substantial parts of the warm dense regime, overcoming the deficiencies of the existing finite-size corrections by Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)]. Extensive new QMC results for up to N = 1000 electrons enable us to compute the potential energy V and the exchange-correlation free energy F xc of the macroscopic electron gas with an unprecedented accuracy of | Δ V | / | V | , | Δ F xc | / | F | xc ~ 10 $-$3 . Finally, a comparison of our new data to the recent parametrization of F xc by Karasiev et al. [Phys. Rev. Lett. 112, 076403 (2014)] reveals significant deviations to the latter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Combined Mixed Potential Electrochemical Sensors and Artificial Neural Networks for the Quantificationand Identification of Methane in Natural Gas Emissions Monitoring

Sensors capable of quantifying methane concentration and discriminating between possible sources are needed for natural gas leak detection where multiple spatially overlapping sources including wetlands and agriculture may be present. We report on the fabrication by an additive manufacturing process of a four electrode La 0.87 Sr 0.13 CrO 3 , Indium Tin Oxide (In 2 O 3 90 wt%, SnO 2 10 wt%), Au, Pt mixed potential electrochemical sensor using yttria-stabilized zirconia (YSZ) as a solid electrolyte to natural gas detection. Artificial neural networks (ANNs) are used to automatically decode the possible source and concentration of methane. The ANNs trained on sensor data are capable of correctly discriminating between three sources of methane emissions from simulated mixtures of emissions from cattle, wetlands, or natural gas with >98% accuracy. Quantification error for methane in mixtures of CH 4 in air, CH 4 + NH3 in air, and simulated natural gas is less than 1.5% ppm when a two-temperature dataset is employed.

03 NATURAL GAS↗
DOE OSTI2015

Effect of slope errors on the performance of mirrors for x-ray free electron laser applications

In this work we point out that slope errors play only a minor role in the performance of a certain class of x-ray optics for X-ray Free Electron Laser (XFEL) applications. Using physical optics propagation simulations and the formalism of Church and Takacs [Opt. Eng. 34, 353 (1995)], we show that diffraction limited optics commonly found at XFEL facilities posses a critical spatial wavelength that makes them less sensitive to slope errors, and more sensitive to height error. Given the number of XFELs currently operating or under construction across the world, we hope that this simple observation will help to correctly define specifications for x-ray optics to be deployed at XFELs, possibly reducing the budget and the timeframe needed to complete the optical manufacturing and metrology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Enhancements to the SHARP Build System and NEK5000 Coupling

The SHARP project for the Department of Energy's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program provides a multiphysics framework for coupled simulations of advanced nuclear reactor designs. It provides an overall coupling environment that utilizes custom interfaces to couple existing physics codes through a common spatial decomposition and unique solution transfer component. As of this writing, SHARP couples neutronics, thermal hydraulics, and structural mechanics using PROTEUS, Nek5000, and Diablo respectively. This report details two primary SHARP improvements regarding the Nek5000 and Diablo individual physics codes: (1) an improved Nek5000 coupling interface that lets SHARP achieve a vast increase in overall solution accuracy by manipulating the structure of the internal Nek5000 spatial mesh, and (2) the capability to seamlessly couple structural mechanics calculations into the framework through improvements to the SHARP build system. The Nek5000 coupling interface now uses a barycentric Lagrange interpolation method that takes the vertex-based power and density computed from the PROTEUS neutronics solver and maps it to the user-specified, general-order Nek5000 spectral element mesh. Before this work, SHARP handled this vertex-based solution transfer in an averaging-based manner. SHARP users can now achieve higher levels of accuracy by specifying any arbitrary Nek5000 spectral mesh order. This improvement takes the average percentage error between the PROTEUS power solution and the Nek5000 interpolated result down drastically from over 23 % to just above 2 %, and maintains the correct power profile. We have integrated Diablo into the SHARP build system to facilitate the future coupling of structural mechanics calculations into SHARP. Previously, simulations involving Diablo were done in an iterative manner, requiring a large amount manual work, and left only as a task for advanced users. This report will detail a new Diablo build system that was implemented using GNU Autotools, mirroring much of the current SHARP build system, and easing the use of structural mechanics calculations for end-users of the SHARP multiphysics framework. It lets users easily build and use Diablo as a stand-alone simulation, as well as fully couple with the other SHARP physics modules. The top-level SHARP build system was modified to allow Diablo to hook in directly. New dependency handlers were implemented to let SHARP users easily build the framework with these new simulation capabilities. The remainder of this report will describe this work in full, with a detailed discussion of the overall design philosophy of SHARP, the new solution interpolation method introduced, and the Diablo integration work. We will conclude with a discussion of possible future SHARP improvements that will serve to increase solution accuracy and framework capability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Mitigation of LEO Satellite Brightness and Trail Effects on the Rubin Observatory LSST

In this work, we report studies on the mitigation of optical effects of bright low-Earth-orbit (LEO) satellites on Vera C. Rubin Observatory and its Legacy Survey of Space and Time (LSST). These include options for pointing the telescope to avoid satellites, laboratory investigations of bright trails on the Rubin Observatory LSST camera sensors, algorithms for correcting image artifacts caused by bright trails, experiments on darkening SpaceX Starlink satellites, and ground-based follow-up observations. The original Starlink v0.9 satellites are g ~ 4.5 mag, and the initial experiment "DarkSat" is g ~ 6.1 mag. Future Starlink darkening plans may reach g ~ 7 mag, a brightness level that enables nonlinear image artifact correction to well below background noise. However, the satellite trails will still exist at a signal-to-noise ratio ~ 100, generating systematic errors that may impact data analysis and limit some science. For the Rubin Observatory 8.4 m mirror and a satellite at 550 km, the full width at half maximum of the trail is about 3'' as the result of an out-of-focus effect, which helps avoid saturation by decreasing the peak surface brightness of the trail. For 48,000 LEOsats of apparent magnitude 4.5, about 1% of pixels in LSST nautical twilight images would need to be masked.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A systematic error affecting NER calculations

Factors that may affect the precision of Neutron Emission Rate (NER) measurements made in the Canberra 4 neutron counter have been examined and quantified. Measurements of sample NER are corrected for the efficiency of the counter. The efficiency is calculated by measuring a source of known intensity, and taking the ratio of the measured neutrons per second (n/s) to the known output of the source.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Secure State Estimation with Asynchronous Measurements for Coordinated Cyber Attack Detection in Active Distribution Systems

Coordinated cyber attacks tamper with measurement data to disrupt the situational awareness of active distribution systems. Various sensors report measurements asynchronously at different rates, which introduces challenges during state estimation. In addition, this forces cyber intruders to exert greater effort to compromise multiple communication channels and launch coordinated attacks. Therefore, multi-channel and asynchronous measurements could be harnessed to develop more secure cyber defense strategies. In this paper, a prediction-correction-based multi-rate observer is designed to exploit the value of asynchronous measurements for the detection of coordinated false data injection (FDI) attacks. First, a time-function-dependent prediction-correction strategy is proposed to adjust the sampling interval for each sensor’s measurement. Then, an observer is designed based on the trade-off between estimation error and the optimal period of the most recent sampling instant, with the convergence of estimation error with the maximum permitted sampling interval. Moreover, the conditions for exponential stability are developed using the Lyapunov–Krasovskii functional technique. Next, a coordinated FDI attack detection strategy is developed based on the dual nonlinear minimization problem. The proposed attack detection and secure state estimation strategies are tested on the IEEE 13-node system. Simulation results show that these schemes are effective in enhancing attack detection based on asynchronous measurements or compromised data.

asynchronous measurements↗
DOE OSTI2019

Impact of model improvements on 80 m wind speeds during the second Wind Forecast Improvement Project (WFIP2)

Abstract. During the second Wind Forecast Improvement Project (WFIP2; October 2015–March 2017, held in the Columbia River Gorge and Basin area of eastern Washington and Oregon states), several improvements to the parameterizations used in the High Resolution Rapid Refresh (HRRR – 3 km horizontal grid spacing) and the High Resolution Rapid Refresh Nest (HRRRNEST – 750 m horizontal grid spacing) numerical weather prediction (NWP) models were tested during four 6-week reforecast periods (one for each season). For these tests the models were run in control (CNT) and experimental (EXP) configurations, with the EXP configuration including all the improved parameterizations. The impacts of the experimental parameterizations on the forecast of 80 m wind speeds (wind turbine hub height) from the HRRR and HRRRNEST models are assessed, using observations collected by 19 sodars and three profiling lidars for comparison. Improvements due to the experimental physics (EXP vs. CNT runs) and those due to finer horizontal grid spacing (HRRRNEST vs. HRRR) and the combination of the two are compared, using standard bulk statistics such as mean absolute error (MAE) and mean bias error (bias). On average, the HRRR 80 m wind speed MAE is reduced by 3 %–4 % due to the experimental physics. The impact of the finer horizontal grid spacing in the CNT runs also shows a positive improvement of 5 % on MAE, which is particularly large at nighttime and during the morning transition. Lastly, the combined impact of the experimental physics and finer horizontal grid spacing produces larger improvements in the 80 m wind speed MAE, up to 7 %–8 %. The improvements are evaluated as a function of the model's initialization time, forecast horizon, time of the day, season of the year, site elevation, and meteorological phenomena. Causes of model weaknesses are identified. Finally, bias correction methods are applied to the 80 m wind speed model outputs to measure their impact on the improvements due to the removal of the systematic component of the errors.

17 WIND ENERGY↗
DOE OSTI2016

Data on photoneutron reactions from various experiments for {sup 133}Cs, {sup 138}Ba and {sup 209}Bi nuclei

Basic methods for determining cross sections for photoneutron partial reactions are examined. They are obtained directly in experiments with quasimonoeneregetic annihilation photons or from the cross section for the (γ, xn) = (γ, 1n) + 2(γ, 2n) + 3(γ, 3n) +... neutron-yield reaction in experiments with bremsstrahlung photons by introducing corrections based on statistical nuclear-reaction theory. The difference in the conditions of these experiments, which leads to discrepancies between their results because of sizable systematic errors, is analyzed. Physical criteria are used to study the reliability of data on the photodisintegration of {sup 133}Cs, {sup 138}Ba, and {sup 209}Bi nuclei. The cross sections for partial and total reactions satisfying the reliability criteria are evaluated within the experimental–theoretical method (σ{sup eval}(γ, in) = F{sub i}{sup theor} × σ{sup expt}(γ, xn)) on the basis of the experimental cross sections σ{sup expt}(γ, xn) and the results of the calculations within the combined model of photonuclear reactions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

TH-EF-207A-01: Respiratory Motion Correction in 4D-Multi Pinhole Small Animal SPECT

Purpose: Respiration causes lesion smearing, image blurring and quality degradation, affecting lesion contrast and the ability to define correct lesion size. The spatial resolution of current multi pinhole SPECT (MPHS) scanners is sub-millimeter. Therefore, the effect of motion is more noticeable in comparison to conventional SPECT scanner. Gated imaging aims to reduce motion artifacts. A major issue in gating is the lack of statistics and individual reconstructed frames are noisy. The increased noise in each frame, deteriorates the quantitative accuracy of the MPHS Images. The objective of this work, is to enhance the image quality in 4D-MPHS imaging, by 4D image reconstruction. Methods: The new algorithm requires deformation vector fields (DVFs) that are calculated by non-rigid Demons registration. The algorithm is based on the motion-incorporated version of ordered subset expectation maximization (OSEM) algorithm. This iterative algorithm is capable to make full use of all projections to reconstruct each individual frame. To evaluate the performance of the proposed algorithm a simulation study was conducted. A fast ray tracing method was used to generate MPHS projections of a 4D digital mouse phantom with a small tumor in liver in eight different respiratory phases. To evaluate the 4D-OSEM algorithm potential, tumor to liver activity ratio was compared with other image reconstruction methods including 3D-MPHS and post reconstruction registered with Demons-derived DVFs. Results: Image quality of 4D-MPHS is greatly improved by the 4D-OSEM algorithm. When all projections are used to reconstruct a 3D-MPHS, motion blurring artifacts are present, leading to overestimation of the tumor size and 24% tumor contrast underestimation. This error reduced to 16% and 10% for post reconstruction registration methods and 4D-OSEM respectively. Conclusion: 4D-OSEM method can be used for motion correction in 4D-MPHS. The statistics and quantification are improved since all projection data are combined together to update the image.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Bolstered by recent calculations of exact functional-driven errors (FEs) and density-driven errors (DEs) of semilocal density functionals in the water dimer binding energy , we investigate approximate FEs and DEs in neutral water clusters containing up to 20 monomers, charged water clusters, and alkali- and halide-water clusters. Our proxy for the exact density is r 2 SCAN 50, a 50% global hybrid of exact exchange with r 2 SCAN, which may be less correct than r 2 SCAN for the compact water monomer but importantly more correct for long-range electron transfers in the noncompact water clusters. We show that SCAN makes substantially larger FEs for neutral water clusters than r 2 SCAN, while both make essentially the same DEs. Unlike the case for barrier heights, these FEs are small in a relative sense and become large in an absolute sense only due to an increase in cluster size. SCAN@HF, short for SCAN evaluated on the Hartree–Fock (HF) density, produces a cancellation of errors that makes it chemically accurate for predicting the absolute binding energies of water clusters. Likewise, adding a long-range dispersion correction to r 2 SCAN@HF, as in the composite method HF-r 2 SCAN-DC4, makes its FE more negative than in r 2 SCAN@HF, permitting a near-perfect cancellation of FE and DE. r 2 SCAN by itself (and even more so, r 2 SCAN evaluated on the r 2 SCAN 50 density), is almost perfect for the energy differences between water hexamers, and thus probably also for liquid water away from the boiling point. Thus, the accuracy of composite methods like SCAN@HF and HF-r 2 SCAN-DC4 is not due to the HF density being closer to the exact density, but to a compensation of errors from its greater degree of localization. We also give an argument for the approximate reliability of this unconventional error cancellation for diverse molecular properties. Lastly, we confirm this unconventional error cancellation for the SCAN description of the water trimer via Kohn–Sham inversion of the CCSD(T) density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗