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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

VARI3D & PERSENT: Perturbation and Sensitivity Analysis (Revision 5)

The nodal diffusion method is one of the most widely used approaches in modern reactor analysis. In the nodal diffusion method, a coarse multi-group set of “homogenized” parameters is constructed such that the complex geometry of a reactor core along with the energy dependence of neutron and gamma ray cross sections in a nuclear reactor are conserved in the simpler geometry. The homogenization is typically done on a fuel assembly level as is the case in the DIF3D code developed at Argonne National Laboratory. The nodal methodology is used primarily to predict fuel cycle behavior of nuclear systems of which there is a substantial amount of validation in the literature. Another use of the nodal method is to obtain reactivity coefficients and kinetics parameters for use in a safety analysis of a given nuclear reactor. While there are many ways to obtain reactivity worth and kinetics parameters, the work presented in this manuscript is unique as it provides the user with the ability to compute reactivity worths, kinetics parameters, and cross section sensitivities with a Cartesian and hexagonal geometry-based transport code.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy.

36 MATERIALS SCIENCE↗
NASA NTRS1989

A high level Ab initio study of the anionic hydrogen-bonded complexes FH-CN-, FH-NC-, H2O-CN- and H2O-NC-

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗
NASA NTRS1989

A high-level ab initio study of the anionic hydrogen-bonded complexes FH-CN(-), FH-NC(-), H2O-CN(-), and H2O-NC(-)

HF, H2O, CN- and their hydrogen-bonded complexes were studied using state-of-the-art ab initio quantum mechanical methods. A large Gaussian one particle basis set consisting of triple zeta plus double polarization plus diffuse s and p functions (TZ2P + diffuse) was used. The theoretical methods employed include self consistent field, second order Moller-Plesset perturbation theory, singles and doubles configuration interaction theory and the singles and doubles coupled cluster approach. The FH-CN- and FH-NC- and H2O-CN-, H2O-NC- pairs of complexes are found to be essentially isoenergetic. The first pair of complexes are predicted to be bound by approx. 24 kcal/mole and the latter pair bound by approximately 15 kcal/mole. The ab initio binding energies are in good agreement with the experimental values. The two being shorter than the analogous C-N hydrogen bond. The infrared (IR) spectra of the two pairs of complexes are also very similar, though a severe perturbation of the potential energy surface by proton exchange means that the accurate prediction of the band center of the most intense IR mode requires a high level of electronic structure theory as well as a complete treatment of anharmonic effects. The bonding of anionic hydrogen-bonded complexes is discussed and contrasted with that of neutral hydrogen-bonded complexes.

Lee, Timothy J.↗
DOE OSTI2014

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Minimum Climb to Cruise Noise Trajectories Modeled for the High Speed Civil Transport

The proposed U.S. High Speed Civil Transport (HSCT) will revolutionize commercial air travel by providing economical supersonic passenger service to destinations worldwide. Unlike the high-bypass turbofan engines that propel today's subsonic airliners, HSCT engines will have much higher jet exhaust speeds. Jet noise, caused by the turbulent mixing of high-speed exhaust with the surrounding air, poses a significant challenge for HSCT engine designers. To resolve this challenge, engineers have designed advanced mixer rejector nozzles that reduce HSCT jet noise to airport noise certification levels by entraining and mixing large quantities of ambient air with the engines' jet streams. Although this works well during the first several minutes of flight, far away from the airport, as the HSCT gains speed and climbs, poor ejector inlet recovery and ejector ram drag contribute to poor thrust, making it advantageous to turn off the ejector. Doing so prematurely, however, can cause unacceptable noise levels to propagate to the ground, even when the aircraft is many miles from the airport. This situation lends itself ideally to optimization, where the aircraft trajectory, throttle setting, and ejector setting can be varied (subject to practical aircraft constraints) to minimize the noise propagated to the ground. A method was developed at the NASA Lewis Research Center that employs a variation of the classic energy state approximation: a trajectory analysis technique historically used to minimize climb time or fuel burned in many aircraft problems. To minimize the noise on the ground at any given throttle setting, high aircraft altitudes are desirable; but the HSCT may either climb quickly to high altitudes using a high, noisy throttle setting or climb more slowly at a lower, quieter throttle setting. An optimizer has been programmed into NASA's existing aircraft and noise analysis codes to balance these options by dynamically choosing the best altitude-velocity path and throttle setting history. The noise level standard, or metric, used in the optimizer should be one that accurately reflects the subjective annoyance levels of ground-based observers under the flight path. A variety of noise metrics are available, many of which are practical for airport-vicinity noise certification. Unlike airport noise, however, the HSCT's climb noise will be characterized by relatively low noise levels, long durations, and low-frequency spectra. The noise metrics used in these calculations are based on the recommendations of researchers at the NASA Langley Research Center, who have correlated the flyover noise annoyance levels of actual laboratory subjects with a variety of measurements. Analysis of data from this optimizer has shown that significant reductions in noise may be obtained with trajectory optimization. And since throttling operations are performed in the subsonic portion of the climb path (where thrust is plentiful), only small penalties in HSCT range or fuel performance occur.

Berton, Jeffrey J.↗
DOE OSTI2014

Confirmation via the continuum-fitting method that the spin of the black hole in Cygnus X-1 is extreme

In Gou et al., we reported that the black hole primary in the X-ray binary Cygnus X-1 is a near-extreme Kerr black hole with a spin parameter a{sub *} > 0.95 (3σ). We confirm this result while setting a new and more stringent limit: a{sub *} > 0.983 at the 3σ (99.7%) confidence level. The earlier work, which was based on an analysis of all three useful spectra that were then available, was possibly biased by the presence in these spectra of a relatively strong Compton power-law component: the fraction of the thermal seed photons scattered into the power law was f{sub s} = 23%-31%, while the upper limit for reliable application of the continuum-fitting method is f{sub s} ≲ 25%. We have subsequently obtained six additional spectra of Cygnus X-1 suitable for the measurement of spin. Five of these spectra are of high quality with f{sub s} in the range 10%-19%, a regime where the continuum-fitting method has been shown to deliver reliable results. Individually, the six spectra give lower limits on the spin parameter that range from a{sub *} > 0.95 to a{sub *} > 0.98, allowing us to conservatively conclude that the spin of the black hole is a{sub *} > 0.983 (3σ).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

SSD-optimized workload placement with adaptive learning and classification in HPC environments

In recent years, non-volatile memory devices such as SSD drives have emerged as a viable storage solution due to their increasing capacity and decreasing cost. Due to the unique capability and capacity requirements in large scale HPC (High Performance Computing) storage environment, a hybrid configuration (SSD and HDD) may represent one of the most available and balanced solutions considering the cost and performance. Under this setting, effective data placement as well as movement with controlled overhead become a pressing challenge. In this paper, we propose an integrated object placement and movement framework and adaptive learning algorithms to address these issues. Specifically, we present a method that shuffle data objects across storage tiers to optimize the data access performance. The method also integrates an adaptive learning algorithm where realtime classification is employed to predict the popularity of data object accesses, so that they can be placed on, or migrate between SSD or HDD drives in the most efficient manner. We discuss preliminary results based on this approach using a simulator we developed to show that the proposed methods can dynamically adapt storage placements and access pattern as workloads evolve to achieve the best system level performance such as throughput.

Wan, Lipeng↗
DOE OSTI2015

Polarisabilities of long conjugated chain molecules with density functional response methods: The role of coupled and uncoupled response

The longitudinal component of the dipole-dipole polarisability of polyacetylene molecules containing 4 to 20 carbon atoms has been calculated with density-functional theory (DFT) response methods. In order to analyse the effect of the uncoupled and coupled contributions to the response matrix, a number of different sets of orbitals were combined with different approximations for the Hessian matrix. This revealed a surprising result: a qualitatively correct increase of the polarisability with the chain length can already be reproduced on the uncoupled level if the response matrix is constructed from Hartree-Fock (HF) or exact-exchange (EXX) DFT orbitals. The nonlocal HF and the local EXX exchange potentials both produce a displacement of charge from the chain ends to the centre of the polyacetylene molecule compared to DFT methods using standard exchange-correlation potentials. In this way, the reduced increase of the transition dipole moments along the molecular axis counteracts the decrease of the occupied-virtual orbital energy gaps and leads to a linear dependence of the polarisabilities (normalised by the number of carbon atoms) on the chain length. A new DFT response approach is tested which utilises unitary transformed Hartree-Fock orbitals as input and which resolves the failure of standard DFT response methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Electron Impact Excitation of Forbidden and Allowed Transitions in O(II)

The B-spline R-matrix method is used to investigate the electron impact excitation of forbidden and allowed transitions in singly ionized oxygen. The relativistic effects have been incorporated in the Breit-Pauli Hamiltonian. Flexible non-orthogonal sets of radial functions are used to obtain accurate target description and to represent the scattering functions. The 47 fine-structure levels of the 2s(sup 2)2p(sup 3), 2s2p(sup 4), 2s(sup 2)2p(sup 2)3s, 2s(sup 2)2p(sup 2)3p and 2s(sup 2)2p(sup 2)3d configurations have been included in the scattering calculation. A calculation with 62 levels in the close-coupling expansion using the Breit-Pauli R-matrix (BPRM) method with orthogonal radial functions has also been carried out to check electron correlation, relativistic and channel coupling effects. The present results are in good agreement with the previous 16-level BPRM calculation by Montenegro et a1 (2006 J. Phys. B: At. Mol. Opt. Phys. 39 1863-77) for the forbidden transitions, but differ from the 21-level BPRM calculation by McLaughlin and Bell (1998 J. Phys. B: At. Mol. Opt. Phys. 31 4317-29). Our cross sections for the first forbidden (sup 4)S(sup o)-(sup 2)D(sup o)and resonance (sup 4)S(sup o)-2s(sup 2)p(sup 4) (sup 4)P transitions are in reasonably good agreement with the electron energy-loss and merged-beams experiment.

Tayal, S. S.↗
DOE OSTI2018

Multi-approach assessment of the spatial distribution of the specific yield: application to the Crau plain aquifer, France

Spatially distributed values of the specific yield, a fundamental parameter for transient groundwater mass balance calculations, were obtained by means of three independent methods for the Crau plain, France. In contrast to its traditional use to assess recharge based on a given specific yield, the water-table fluctuation (WTF) method, applied using major recharging events, gave a first set of reference values. Then, large infiltration processes recorded by monitored boreholes and caused by major precipitation events were interpreted in terms of specific yield by means of a one-dimensional vertical numerical model solving Richards’ equations within the unsaturated zone. Finally, two gravity field campaigns, at low and high piezometric levels, were carried out to assess the groundwater mass variation and thus alternative specific yield values. The range obtained by the WTF method for this aquifer made of alluvial detrital material was 2.9– 26%, in line with the scarce data available so far. The average spatial value of specific yield by the WTF method (9.1%) is consistent with the aquifer scale value from the hydro-gravimetric approach. In this investigation, an estimate of the hitherto unknown spatial distribution of the specific yield over the Crau plain was obtained using the most reliable method (the WTF method). A groundwater mass balance calculation over the domain using this distribution yielded similar results to an independent quantification based on a stable isotope-mixing model. This agreement reinforces the relevance of such estimates, which can be used to build a more accurate transient hydrogeological model.

58 GEOSCIENCES↗
NASA NTRS1994

Mechanical system reliability for long life space systems

The creation of a compendium of mechanical limit states was undertaken in order to provide a reference base for the application of first-order reliability methods to mechanical systems in the context of the development of a system level design methodology. The compendium was conceived as a reference source specific to the problem of developing the noted design methodology, and not an exhaustive or exclusive compilation of mechanical limit states. The compendium is not intended to be a handbook of mechanical limit states for general use. The compendium provides a diverse set of limit-state relationships for use in demonstrating the application of probabilistic reliability methods to mechanical systems. The compendium is to be used in the reliability analysis of moderately complex mechanical systems.

Kowal, Michael T.↗
DOE OSTI2012

Quantitative Assessment of Workload and Stressors in Clinical Radiation Oncology

Purpose: Workload level and sources of stressors have been implicated as sources of error in multiple settings. We assessed workload levels and sources of stressors among radiation oncology professionals. Furthermore, we explored the potential association between workload and the frequency of reported radiotherapy incidents by the World Health Organization (WHO). Methods and Materials: Data collection was aimed at various tasks performed by 21 study participants from different radiation oncology professional subgroups (simulation therapists, radiation therapists, physicists, dosimetrists, and physicians). Workload was assessed using National Aeronautics and Space Administration Task-Load Index (NASA TLX). Sources of stressors were quantified using observational methods and segregated using a standard taxonomy. Comparisons between professional subgroups and tasks were made using analysis of variance ANOVA, multivariate ANOVA, and Duncan test. An association between workload levels (NASA TLX) and the frequency of radiotherapy incidents (WHO incidents) was explored (Pearson correlation test). Results: A total of 173 workload assessments were obtained. Overall, simulation therapists had relatively low workloads (NASA TLX range, 30-36), and physicists had relatively high workloads (NASA TLX range, 51-63). NASA TLX scores for physicians, radiation therapists, and dosimetrists ranged from 40-52. There was marked intertask/professional subgroup variation (P<.0001). Mental demand (P<.001), physical demand (P=.001), and effort (P=.006) significantly differed among professional subgroups. Typically, there were 3-5 stressors per cycle of analyzed tasks with the following distribution: interruptions (41.4%), time factors (17%), technical factors (13.6%), teamwork issues (11.6%), patient factors (9.0%), and environmental factors (7.4%). A positive association between workload and frequency of reported radiotherapy incidents by the WHO was found (r = 0.87, P value=.045). Conclusions: Workload level and sources of stressors vary among professional subgroups. Understanding the factors that influence these findings can guide adjustments to the workflow procedures, physical layout, and/or communication protocols to enhance safety. Additional evaluations are needed in order to better understand if these findings are systemic.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Relaxed active space: Fixing tailored-CC with high order coupled cluster. II

Due to the steep increase in computational cost with the inclusion of higher-connected cluster operators in coupled-cluster applications, it is usually not practical to use such methods for larger systems or basis sets without an active space partitioning. This study generates an active space subject to unambiguous statistical criteria to define a space whose size permits treatment at the CCSDT level. The automated scheme makes it unnecessary for the user to judge whether a chosen active space is sufficient to correctly solve the problem. Two demanding applications are presented: twisted ethylene and the transition states for the bicyclo[1,1,0]butane isomerization. As bi-radicals both systems require at least a CCSDT level of theory for quantitative results, for the geometries and energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states

It is commonly understood that the Renner-Teller effect can strongly influence the spectroscopy of molecules through coupling of electronic states. Here we investigate the vibrational bound states and low-lying resonances of the formyl radical treating the Renner-Teller coupled $ \tilde{X} $ 2 A' and &Atilde; 2 A" states using the MultiConfiguration Time Dependent Hartree (MCTDH) method. The calculations were performed using the improved relaxation method for the bound states and a recently published extension to compute resonances. A new set of accurate global potential energy surfaces were computed at the explicitly correlated multireference configuration interaction (MRCI-F12) level and yielded remarkably close agreement with experiment in this application and thus enable future studies including photodissociation and collisional dynamics. Here, the results show the necessity of including the large contribution from a Davidson correction in the electronic structure calculations in order to appreciate the relatively small effect of the Renner-Teller coupling on the states considered here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A mechanically driven form of Kirigami as a route to 3D mesostructures in micro/nanomembranes

Assembly of 3D micro/nanostructures in advanced functional materials has important implications across broad areas of technology. Existing approaches are compatible, however, only with narrow classes of materials and/or 3D geometries. This article introduces ideas for a form of Kirigami that allows precise, mechanically driven assembly of 3D mesostructures of diverse materials from 2D micro/nanomembranes with strategically designed geometries and patterns of cuts. Theoretical and experimental studies demonstrate applicability of the methods across length scales from macro to nano, in materials ranging from monocrystalline silicon to plastic, with levels of topographical complexity that significantly exceed those that can be achieved using other approaches. A broad set of examples includes 3D silicon mesostructures and hybrid nanomembrane-nanoribbon systems, including heterogeneous combinations with polymers and metals, with critical dimensions that range from 100 nm to 30 mm. Lastly, a 3D mechanically tunable optical transmission window provides an application example of this Kirigami process, enabled by theoretically guided design.

36 MATERIALS SCIENCE↗