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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Theoretical Open Architecture Framework and Technology Stack for Digital Twins in Energy Sector Applications

Digital twin is often viewed as a technology that can assist engineers and researchers make data-driven system and network-level decisions. Across the scientific literature, digital twins have been consistently theorized as a strong solution to facilitate proactive discovery of system failures, system and network efficiency improvement, system and network operation optimization, among others. With their strong affinity to the industrial metaverse concept, digital twins have the potential to offer high-value propositions that are unique to the energy sector stakeholders to realize the true potential of physical and digital convergence and pertinent sustainability goals. Although the technology has been known for a long time in theory, its practical real-world applications have been so far limited, nevertheless with tremendous growth projections. In the energy sector, there have been theoretical and lab-level experimental analysis of digital twins but few of those experiments resulted in real-world deployments. There may be many contributing factors to any friction associated with real-world scalable deployment in the energy sector such as cost, regulatory, and compliance requirements, and measurable and comparable methods to evaluate performance and return on investment. Those factors can be potentially addressed if the digital twin applications are built on the foundations of a scalable and interoperable framework that can drive a digital twin application across the project lifecycle: from ideation to theoretical deep dive to proof of concept to large-scale experiment to real-world deployment at scale. This paper is an attempt to define a digital twin open architecture framework that comprises a digital twin technology stack (D-Arc) coupled with information flow, sequence, and object diagrams. Those artifacts can be used by energy sector engineers and researchers to use any digital twin platform to drive research and engineering. This paper also provides critical details related to cybersecurity aspects, data management processes, and relevant energy sector use cases.

Gourisetti, Sri, Nikhil Gupta (ORCID:0000000188778↗
DOE OSTI2023

A Theoretical Study of NH 2 Radical Reactions with Propane and Its Kinetic Implications in NH 3 -Propane Blends’ Oxidation

The reaction of NH 2 radicals with C 3 H 8 is crucial for understanding the combustion behavior of NH 3 /C 3 H 8 blends. In this study, we investigated the temperature dependence of the rate coefficients for the hydrogen abstraction reactions of C 3 H 8 by NH 2 radicals using high-level theoretical approaches. The potential energy surface was constructed at the CCSD(T)/cc-pV(T, Q)//M06-2X/aug-cc-pVTZ level of theory, and the rate coefficients were computed using conventional transition state theory, incorporating the corrections for quantum tunneling and hindered internal rotors (HIR). The computed rate coefficients showed a strong curvature in the Arrhenius behavior, capturing the experimental literature data well at low temperatures. However, at T > 1500 K, the theory severely overpredicted the experimental data. The available theoretical studies did not align with the experiment at high temperatures, and the possible reasons for this discrepancy are discussed. At 300 K, the reaction of NH 2 with C 3 H 8 predominantly occurs at the secondary C-H site, which accounts for approximately 95% of the total reaction flux. However, the hydrogen abstraction reaction at the primary C-H site becomes the dominant reaction above 1700 K. A composite kinetic model was built, which incorporated the computed rate coefficients for NH 2 + C 3 H 8 reactions. The importance of NH 2 + C 3 H 8 reactions in predicting the combustion behavior of NH 3 /C 3 H 8 blends was demonstrated by kinetic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Hybrid Experimental and Theoretical Approach to Optimize Recovery of Rare Earth Elements from Acid Mine Drainage Precipitates by Oxalic Acid Precipitation

The development of processing techniques for the extraction of rare earth elements and critical minerals (REE/CM) from acid mine drainage precipitates (AMDp) has attracted increased interest in recent years. Processes under development often utilize a standard hydrometallurgical approach that includes leaching and solvent extraction followed by oxalic acid precipitation and calcination to produce a final rare earth oxide product. Impurities such as Ca, Al, Mn, Fe and Mg can be detrimental in the oxalate precipitation step and a survey of the literature showed limited data pertaining to the REE precipitation efficiency in solutions with high impurity concentrations. As such, a systematic laboratory-scale precipitation study was performed on a strip solution generated by the acid leaching and solvent extraction of an AMDp feedstock to identify the optimal processing conditions that maximize REE precipitation efficiency and product purity while minimizing the oxalic acid dosage. Given the unique chemical characteristics of AMDp, the feed solution utilized in this study contained a moderate concentration of REEs (440 mg/L) as well a significant concentration (>7000 mg/L total) of non-REE contaminants such as Ca, Al, Mn, Fe and Mg. Initially, a theoretical basis for the required oxalic acid dose, optimal pH and predicted precipitation efficiency was established by solution equilibrium calculations. Following the solution chemistry calculations, bench-scale precipitation experiments were conducted and these test results indicate that a pH of 1.5 to 2, a reaction time of more than 2 h and an oxalic acid dosage of 30 to 40 g/L optimized the REEs recovery of at ~95% to nearly 100% for individual REE species. The test results validated the optimal pH predicted by the solution chemistry calculations (1.5 to 5); however, the predicted dosage needed for complete REE recovery (10 g/L) was significantly lower than the experimentally-determined dosage of 30 to 40 g/L. The reason for this discrepancy was determined to be due to the large concentration of impurities and large number of potential metal complexes that cause inaccuracies in the solution equilibrium calculations. Based on these findings, a hybrid experimental and theoretical approach is proposed for future oxalic acid precipitation optimization studies.

oxalic acid precipitation↗
DOE OSTI2026

Theoretical Calculation Study of Nanomaterials

In recent years, theoretical simulations using computational physics and chemistry models have been used widely to predict the physical, chemical, and structural properties of nanomaterials. To reflect such rapid progress, two Special Issues on the theoretical study of nanomaterials were published. The 36 articles collected cover broad re-search fields and applications. In this Editorial, we provide an overview of these pub-lications and summarize the main findings. Based on these research outcomes, we lay out some future research directions.

First-principles calculations↗
DOE OSTI2022

Inter-Domain Fusion for Enhanced Intrusion Detection in Power Systems: An Evidence Theoretic and Meta-Heuristic Approach

False alerts due to misconfigured or compromised intrusion detection systems (IDS) in industrial control system (ICS) networks can lead to severe economic and operational damage. However, research using deep learning to reduce false alerts often requires the physical and cyber sensor data to be trustworthy. Implicit trust is a major problem for artificial intelligence or machine learning (AI/ML) in cyber-physical system (CPS) security, because when these solutions are most urgently needed is also when they are most at risk (e.g., during an attack). To address this, the Inter-Domain Evidence theoretic Approach for Inference (IDEA-I) is proposed that reframes the detection problem as how to make good decisions given uncertainty. Specifically, an evidence theoretic approach leveraging Dempster–Shafer (DS) combination rules and their variants is proposed for reducing false alerts. A multi-hypothesis mass function model is designed that leverages probability scores obtained from supervised-learning classifiers. Using this model, a location-cum-domain-based fusion framework is proposed to evaluate the detector’s performance using disjunctive, conjunctive, and cautious conjunctive rules. The approach is demonstrated in a cyber-physical power system testbed, and the classifiers are trained with datasets from Man-In-The-Middle attack emulation in a large-scale synthetic electric grid. For evaluating the performance, we consider plausibility, belief, pignistic, and general Bayesian theorem-based metrics as decision functions. To improve the performance, a multi-objective-based genetic algorithm is proposed for feature selection considering the decision metrics as the fitness function. Finally, we present a software application to evaluate the DS fusion approaches with different parameters and architectures.

42 ENGINEERING↗
NASA NTRS1972

Experimental and theoretical studies on collision-broadened lines in the nu-4 fundamental of methane.

High-resolution experimental and theoretical studies performed earlier by us on the collision-broadened rotational lines in the nu-3 and 2nu-3 bands of methane have been repeated on the lines in the nu-4 fundamental of the molecule. Line-width measurements and computations, as well as line-shape measurements, indicate that the significant differences which exist between the rotational term values of the nu-3 and nu-4 vibrational levels have no observable effect on the collision-broadening mechanism. Using the predictions of line-widths, based on the Anderson-Tsao-Curnutte theory in the extended version of Tejwani for octopolar molecules, the theoretical dependence of line-widths on temperature has been calculated for CH4-CH4, CH4-H2 and CH4-He collisions.

Varanasi, P.↗
NASA NTRS1973

On the theoretical model for vertical ozone density distributions in the mesosphere and upper stratosphere.

Calculations based on an improved, time-dependent theoretical model for the vertical ozone density distribution in the upper atmosphere are shown to clarify the cause and determine the appearance precondition for the depression at the 70-85 km altitude region in the ozone density distribution suggested by several theoretical models and only sometimes experimentally observed. It is concluded that the depression develops at night through the effects of hydrogen-oxygen and nitrogen-oxygen reactions, as well as those of eddy diffusion transports.

Shimazaki, T.↗
NASA NTRS1973

A theoretical and experimental study of sound attenuation in an annular duct.

The flow duct used in the experiments for this study was described in an earlier paper by Plumblee and Dean (1972). Angular and radial standing modes were excited in isolation, and the modal attenuation and phase speed were measured in an annular duct with locally reacting liners. Contour maps of constant attenuation and phase speed were computed in the wall impedance plane for no-flow and several flow conditions, and experimental data were compared with some of these calculations. The effect of flow on modal attenuation and phase speed was measured and is theoretically verified. The major result of this study is the verification of theoretical predictions which ultimately can lead to a duct liner design optimization without resort to expensive and lengthy test programs.

Plumblee, H. E.↗
NASA NTRS1974

A theoretical and experimental investigation of cylindrical electrostatic probes at arbitrary incidence in flowing plasma

The theory for calculating the current collected by a negatively biased cylindrical electrostatic probe at an arbitrary angle of attack in a weakley ionized flowing plasma is presented. The theory was constructed by considering both random and directed motion simultaneous with dynamic coupling of the flow properties and of the electric field of the probe. This direct approach yielded a theory that is more general than static plasma theories modified to account for flow. Theoretical calculations are compared with experimental electrostatic probe data obtained in the free stream of an arc-heated hypersonic wind tunnel. The theoretical calculations are based on flow conditions and plasma electron densities measured by an independent microwave interferometer technique. In addition, the theory is compared with laboratory and satellite data previously published by other investigators. In each case the comparison gives good agreement.

Jenkins, R. V.↗
NASA NTRS1974

Theoretical investigations on plasma processes in the Kaufman thruster

An analysis of the sputtering of metal surfaces and grids by ions of medium energies is given and it is shown that an exact, nonlinear, hyperbolic wave equation for the temperature field describes the transient transport of heat in metals. Quantum statistical and perturbation theoretical analysis of surface sputtering by low energy ions are used to develop the same expression for the sputtering rate. A transport model is formulated for the deposition of sputtered atoms on system components. Theoretical efforts in determining the potential distribution and the particle velocity distributions in low pressure discharges are briefly discussed.

Wilhelm, H. E.↗
NASA NTRS1974

An experimental-theoretical study of free vibrations of plates on elastic point supports

A theoretical and experimental study is made to investigate the effect on plate vibrations of varying the stiffness of corner elastic point supports. An experiment is conducted in which the bending stiffness of horizontal beams is used to support a square plate at its four corners. The stiffness of these supports can be varied over such a range that the plate fundamental frequency is lowered to 40% of the rigid support frequency. The variation with support stiffness of the frequencies of the first eight plate modes is measured and is compared with results from a theoretical model in which a Rayleigh-Ritz analysis is used which approximates the plate mode shapes as products of free-free beam modes. The elastic point supports are modeled both as massless translational springs and springs with tip masses, which are included to better represent the experimental supports.

Leuner, T. R.↗
NASA NTRS1974

Polarization in astronomical spectra - Theoretical evidence

Theoretical evidence for the existence and behavior of polarization in astronomical spectra is provided. The theory for the study of spectral multiple scattering of arbitrarily polarized light is first developed, and the detailed and integrated spectropolarimetry of a planetary atmosphere is then studied for cases in which the spectra are formed in the presence of either very small nonspherical particles (Rayleigh-Cabannes scattering) or large polydisperse spherical particles (Mie scattering). It is shown in both cases that polarization is indeed present; it increases with the line strength but decreases afterwards as the line becomes very strong and tends to saturation. A polarization reversal is also predicted during latitudinal (pole-to-equator) scan and possibly also during longitudinal (terminator-to-limb) scan of the planet. The reversal happened at all phase angles considered. Our companion article (Forbes and Fymat) will provide observational substantiation to these theoretical predictions.

Fymat, A. L.↗
NASA NTRS1975

Theoretical face pressure and drag characteristics of forward-facing steps in supersonic turbulent boundary layers

A theoretical investigation of the pressure distributions and drag characteristics was made for forward facing steps in turbulent flow at supersonic speeds. An approximate solution technique proposed by Uebelhack has been modified and extended to obtain a more consistent numerical procedure. A comparison of theoretical calculations with experimental data generally indicated good agreement over the experimentally available range of ratios of step height to boundary layer thickness from 7 to 0.05.

Patel, D. K.↗
NASA NTRS1975

The calculation of theoretical chromospheric models and predicted OSO 1 spectra

Theoretical solar chromospheric and photospheric models are computed for use in analyzing OSO 8 spectra. The Vernazza, Avrett, and Loeser (1976) solar model is updated and self-consistent non-LTE number densities for H I, He I, He II, C I, Mg I, Al I, Si I, and H(-) are produced. These number densities are used in the calculation of a theoretical solar spectrum from 90 to 250 nm, including approximately 7000 lines in non-LTE. More than 60,000 lines of other elements are treated with approximate source functions.

Avrett, E. H.↗
NASA NTRS1976

A theoretical investigation of thermodynamic effects on developed cavitation

The results of a theoretical investigation of thermodynamic effects on developed cavitation are presented. An approximate solution to the conservation equations for a two-phase laminar boundary layer is obtained. This analysis produces an expression for the temperature difference between the liquid and vapor phases which can be applied to developed cavity flows. Experimental data of cavity temperature depressions are correlated using this result. In addition, a theoretical estimate of the Nusselt number for the cavity is made using a turbulent boundary layer cavity model proposed by Brennen. The result agrees in part with empirically determined expressions for the cavity Nusselt number.

Weir, D. S.↗
NASA NTRS1976

Comparisons of measured and theoretical thermospheric daily composition variations

A comparison of the diurnal component of the daily variation in the neutral composition data from the San Marco 3 Nace (Neutral Atmospheric Composition Experiment) mass spectrometer at 220, 250, and 280 km, the OGO-6 model data at 450 km, rocket measurements of nitrogen between 140 and 300 km, and the two-constituent theoretical model of Mayr and Volland (1973) gives good agreement for molecular nitrogen and atomic oxygen. The Nace and rocket measurements overlap in altitude, and there is good agreement in the amplitude and phase of the diurnal and semidiurnal components for molecular nitrogen. The helium diurnal amplitude and phase of the theoretical model are in fair agreement with the Nace results, while the amplitude from the OGO-6 model at 450 km is much larger than the model predicts, a result suggesting that the OGO-6 model diurnal amplitude may be overestimated as the result of an incomplete separation of local-time and seasonal effects.

Kasprzak, W. T.↗
NASA NTRS1976

The theoretical reflectance of X-rays from optical surfaces

The theoretical reflectance of X-rays from various materials and evaporated films is presented. A computer program was written that computes the reflected intensity as a function of the angle of the incident radiation. The quantities necessary to generate the efficiency and their effect on the data are demonstrated. Five materials were chosen for evaluation: (1) fused silica, (2) chromium, (3) beryllium, (4) gold, and (5) a thin layer contaminant. Fused silica is a versatile and common material; chromium has high reflection efficiency at X-ray wavelengths and is in the middle of the atomic number range; beryllium contains a single atomic shell and has a low range atomic number; gold contains multiple atomic shells and has a high atomic number; the contaminant is treated as a thin film in the calculations and results are given as a function of thickness for selected wavelengths. The theoretical results are compared to experimental data at lambda = 8.34 A.

Neergaard, J. R.↗