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DOE OSTI2015

Theory of the electronic structure of substitutional semiconductor alloys: Analytical approaches

Methods of predicting the electronic structure of disordered semiconductor alloys involving mainly isoelectronic substitution are reviewed. Special emphasis is placed on analytical methods of studying currently available models of alloys. An approximate equation for the localization threshold of electronic states in the Lifshitz model is considered, and the inaccuracy of this equation is estimated. The contributions of the perturbation potential of an individual impurity and of crystal-lattice distortions in the vicinity of the impurity center are analyzed on the basis of the Faddeev equations. The contributions of intrinsic impurity potentials and volume effects to the formation of the electronic structure of semiconductor alloys are esti- mated. Methods of calculating matrix elements of the perturbation potentials of isoelectronic impurities in alloys with consideration for deformation effects are considered. The procedure of calculating the compositional dependence of the band gap of multicomponent alloys is described. A comparative analysis of various methods for predicting the formation of electronic states bound at individual isoelectronic impurities in semiconductors is conducted. The theory of the energy spectrum of charged impurities in isoelectronic alloys is presented.

36 MATERIALS SCIENCE↗

NASA NTRS1987

Current distribution in a three-dimensional IC analyzed by a perturbation method. Part 1: A simple steady state theory

The steady state current distribution in a three dimensional integrated circuit is presented. A device physics approach, based on a perturbation method rather than an equivalent lumped circuit approach, is used. The perturbation method allows the various currents to be expressed in terms of elementary solutions which are solutions to very simple boundary value problems. A Simple Steady State Theory is the subtitle because the most obvious limitation of the present version of the analysis is that all depletion region boundary surfaces are treated as equipotential surfaces. This may be an adequate approximation in some applications but it is an obvious weakness in the theory when applied to latched states. Examples that illustrate the use of these analytical methods are not given because they will be presented in detail in the future.

Edmonds, Larry D.↗

NASA NTRS1991

Photometric geodesy of main-belt asteroids. IV - An updated analysis of lightcurves for poles, periods, and shapes

The Drummond et al. (1988) analysis of main-belt asteroids is presently extended, using three independent methods to derive poles, periods, phase functions, and triaxial ellipsoid shapes from lightcurve maxima and minima. This group of 26 asteroids is also reinvestigated with a view to the distributions of triaxial shapes and obliquity distributions. Poles weakly tend to avoid asteroid orbital planes; a rough-smooth dichotomization appears to be justified by the persistence of two solar phase angle-amplitude relations. Seven of the objects may be Jacobi ellipsoids if axial ratios are slightly exaggerated by a systematic effect of the analytical method employed.

Drummond, J. D.↗

NASA NTRS2001

Response of the Alliance 1 Proof-of-Concept Airplane Under Gust Loads

This report presents the work performed by Lockheed Martin's Langley Program Office in support of NASA's Environmental Research Aircraft and Sensor Technology (ERAST) program. The primary purpose of this work was to develop and demonstrate a gust analysis method which accounts for the span-wise variation of gust velocity. This is important because these unmanned aircraft having high aspect ratios and low wing loading are very flexible, and fly at low speeds. The main focus of the work was therefore to perform a two-dimensional Power Spectrum Density (PSD) analysis of the Alliance 1 Proof-of-Concept Unmanned Aircraft, As of this writing, none of the aircraft described in this report have been constructed. They are concepts represented by analytical models. The process first involved the development of suitable structural and aeroelastic Finite Element Models (FEM). This was followed by development of a one-dimensional PSD gust analysis, and then the two-dimensional (PSD) analysis of the Alliance 1. For further validation and comparison, two additional analyses were performed. A two-dimensional PSD gust analysis was performed on a simplet MSC/NASTRAN example problem. Finally a one-dimensional discrete gust analysis was performed on Alliance 1. This report describes this process, shows the relevant comparisons between analytical methods, and discusses the physical meanings of the results.

Naser, A. S.↗

NASA NTRS1991

Comptonization of gamma rays by cold electrons

An analytic method is developed for calculating the emergent spectrum of gamma-rays and X-rays scattered in a homogeneous medium with low-temperature electrons. The Klein-Nishina corrections of the scattering cross section and absorption processes are taken in account. The wavelength relaxation and the spatial diffusion problems are solved separately, and the emergent spectrum is calculated by convolving the evolution function of the spectrum in an infinite medium with the photon luminosity resulting from the spatial diffusion in a finite sphere. The analytic results are compared with that of Monte Carlo calculations and it is concluded that the analytic result is quite accurate.

Xu, Yueming↗

NASA NTRS2010

Ultra-High Resolution Spectroscopic Remote Sensing: A Microscope on Planetary Atmospheres

Remote sensing of planetary atmospheres is not complete without studies of all levels of the atmosphere, including the dense cloudy- and haze filled troposphere, relatively clear and important stratosphere and the upper atmosphere, which are the first levels to experience the effects of solar radiation. High-resolution spectroscopy can provide valuable information on these regions of the atmosphere. Ultra-high spectral resolution studies can directly measure atmospheric winds, composition, temperature and non-thermal phenomena, which describe the physics and chemistry of the atmosphere. Spectroscopy in the middle to long infrared wavelengths can also probe levels where dust of haze limit measurements at shorter wavelength or can provide ambiguous results on atmospheric species abundances or winds. A spectroscopic technique in the middle infrared wavelengths analogous to a radio receiver. infrared heterodyne spectroscopy [1], will be describe and used to illustrate the detailed study of atmospheric phenomena not readily possible with other methods. The heterodyne spectral resolution with resolving power greater than 1,000.000 measures the true line shapes of emission and absorption lines in planetary atmospheres. The information on the region of line formation is contained in the line shapes. The absolute frequency of the lines can be measured to I part in 100 ,000,000 and can be used to accurately measure the Doppler frequency shift of the lines, directly measuring the line-of-sight velocity of the gas to --Im/s precision (winds). The technical and analytical methods developed and used to measure and analyze infrared heterodyne measurements will be described. Examples of studies on Titan, Venus, Mars, Earth, and Jupiter will be presented. 'These include atmospheric dynamics on slowly rotating bodies (Titan [2] and Venus [3] and temperature, composition and chemistry on Mars 141, Venus and Earth. The discovery and studies of unique atmospheric phenomena will also be described, such as non-thermal and lasing phenomena on Mars and Venus, mid-infrared aurora on Jupiter [5], and results of small body impacts on Jupiter [6]. The heterodyne technique can also be applied for detailed study of the Earth's stratosphere and mesosphere by measuring trace constituent abundances and temporal and spatial variability as well as winds, which provide information of transport. All ground-based measurements will be described as complementary and supporting studies for on-going and future space missions [7] (Mars Express, Venus Express, Cassini Huygens, JUNO, ExoMars Trace Gas Orbiter, and the Europa Jupiter System Mission, an Earth Science Venture Class missions), Proposed instrument and technology development for a space flight infrared heterodyne spectrometer will be described.

Kostiuk, Theodor↗

NASA NTRS2004

Modeling and Analysis of Large Amplitude Flight Maneuvers

Analytical methods for stability analysis of large amplitude aircraft motion have been slow to develop because many nonlinear system stability assessment methods are restricted to a state-space dimension of less than three. The proffered approach is to create regional cell-to-cell maps for strategically located two-dimensional subspaces within the higher-dimensional model statespace. These regional solutions capture nonlinear behavior better than linearized point solutions. They also avoid the computational difficulties that emerge when attempting to create a cell map for the entire state-space. Example stability results are presented for a general aviation aircraft and a micro-aerial vehicle configuration. The analytical results are consistent with characteristics that were discovered during previous flight-testing.

Anderson, Mark R.↗

NASA NTRS1992

Structural optimization of thin shells using finite element method

The objective of the present work was the structural optimization of thin shell structures that are subjected to stress and displacement constraints. In order to accomplish this, the structural optimization computer program DESAP1 was modified and improved. In the static analysis part of the DESAP1 computer program the torsional spring elements, which are used to analyze thin, shallow shell structures, were eliminated by modifying the membrane stiffness matrix of the triangular elements in the local coordinate system and adding a fictitious rotational stiffness matrix. This simplified the DESAP1 program input, improved the accuracy of the analysis, and saved computation time. In the optimization part of the DESAP1 program the stress ratio formula, which redesigns the thickness of each finite element of the structure, was solved by an analytical method. This scheme replaced the iterative solution that was previously used in the DESAP1 program, thus increasing the accuracy and speed of the design. The modified program was used to design a thin, cylindrical shell structure with optimum weight, and the results are reported in this paper.

Gotsis, Pascal K.↗

DOE OSTI2016

A Statistical Testing Approach for Quantifying Software Reliability; Application to an Example System

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

EVALUATION OF CONTROLLED END GAS AUTO IGNITION WITH EXHAUST GAS RECIRCULATION IN A STOICHIOMETRIC, SPARK IGNITED, NATURAL GAS ENGINE

Many stationary and heavy-duty on-road natural gas fueled engines today operate under stoichiometric conditions with a three-way catalyst. The disadvantage of stoichiometric natural gas engines compared to lean-burn natural gas and diesel engines is lower efficiency, resulting primarily from lower power density and compression ratio. Exhaust gas recirculation (EGR) coupled with advanced combustion controls can enable operation with higher compression ratio and power density, which yields higher efficiency. This also results in engine operation between the limits of knock and misfire. Operation between these limits has been named controlled end gas auto-ignition (C-EGAI) and can be used to improve the brake efficiency of the engine. Various methods of cylinder pressure-based knock quantification were explored to implement C-EGAI. The indicated quantification methods are used for the implementation of a control scheme for C-EGAI with a relation to the fractional heat release due to auto-ignition. A custom EGR system was built and the effect of EGR on the performance of a stochiometric, spark ignited, natural gas engine is evaluated. C-EGAI is implemented and the optimal parameters are determined for peak performance under EGR and C-EGAI conditions. In this study, knock detection is used for the recognition, magnitude, and location of the auto-ignition events. Cylinder pressure-based knock detection was the primary method for determining the occurrence and location of knock but was also used for implementing the ignition control scheme for controlled end gas auto-ignition. The combustion intensity metric (CIM) enabled parametric ignition timing control which allowed for the creation of a relationship between fractional heat release due to auto-ignition and CIM. Many stationary and heavy-duty on-road natural gas fueled engines today operate under stoichiometric conditions with a three-way catalyst. The disadvantage of stoichiometric natural gas engines compared to lean-burn natural gas and diesel engines is lower efficiency, resulting primarily from lower power density and compression ratio. Exhaust gas recirculation (EGR) coupled with advanced combustion controls can enable operation with higher compression ratio and power density, which yields higher efficiency. This also results in engine operation between the limits of knock and misfire. Operation between these limits has been named controlled end gas auto-ignition (C-EGAI) and can be used to improve the brake efficiency of the engine. Various methods of cylinder pressure-based knock quantification were explored to implement C-EGAI. The indicated quantification methods are used for the implementation of a control scheme for C-EGAI with a relation to the fractional heat release due to auto-ignition. A custom EGR system was built and the effect of EGR on the performance of a stochiometric, spark ignited, natural gas engine is evaluated. C-EGAI is implemented and the optimal parameters are determined for peak performance under EGR and C-EGAI conditions. In this study, knock detection is used for the recognition, magnitude, and location of the auto-ignition events. Cylinder pressure-based knock detection was the primary method for determining the occurrence and location of knock but was also used for implementing the ignition control scheme for controlled end gas auto-ignition. The combustion intensity metric (CIM) enabled parametric ignition timing control which allowed for the creation of a relationship between fractional heat release due to auto-ignition and CIM. Both exhaust gas recirculation and controlled end gas auto-ignition were analyzed with a cooperative fuel research (CFR) engine modified for boosted fuel/air intake. The data was interpreted to provide a proper evaluation of unique analytical methods to quantify the results of C_EGAI and characterize the live auto-ignition events. The control variables for this method of C-EGAI were optimized with EGR conditions to generate the point of peak performance on the CFR engine under stoichiometric, spark ignited, natural gas conditions.

Bayliff, Scott Michael↗

NASA NTRS1998

Compression Strength of Composite Primary Structural Components

Research conducted under NASA Grant NAG-1-537 focussed on the response and failure of advanced composite material structures for application to aircraft. Both experimental and analytical methods were utilized to study the fundamental mechanics of the response and failure of selected structural components subjected to quasi-static loads. Most of the structural components studied were thin-walled elements subject to compression, such that they exhibited buckling and postbuckling responses prior to catastrophic failure. Consequently, the analyses were geometrically nonlinear. Structural components studied were dropped-ply laminated plates, stiffener crippling, pressure pillowing of orthogonally stiffened cylindrical shells, axisymmetric response of pressure domes, and the static crush of semi-circular frames. Failure of these components motivated analytical studies on an interlaminar stress postprocessor for plate and shell finite element computer codes, and global/local modeling strategies in finite element modeling. These activities are summarized in the following section. References to literature published under the grant are listed on pages 5 to 10 by a letter followed by a number under the categories of journal publications, conference publications, presentations, and reports. These references are indicated in the text by their letter and number as a superscript.

Johnson, Eric R.↗

DOE OSTI2016

A Statistical Testing Approach for Quantifying Software Reliability; Application to an Example System

The U.S. Nuclear Regulatory Commission (NRC) encourages the use of probabilistic risk assessment (PRA) technology in all regulatory matters, to the extent supported by the state-of-the-art in PRA methods and data. Although much has been accomplished in the area of risk-informed regulation, risk assessment for digital systems has not been fully developed. The NRC established a plan for research on digital systems to identify and develop methods, analytical tools, and regulatory guidance for (1) including models of digital systems in the PRA's of nuclear power plants (NPPs), and, (2) incorporating digital systems in the NRC's risk-informed licensing and oversight activities. Under NRC's sponsorship, Brookhaven National Laboratory (BNL) explored approaches for addressing the failures of digital instrumentation and control (I and C) systems in the current NPP PRA framework. Specific areas investigated included PRA modeling digital hardware , development of a philosophical basis for defining software failure , and identification of desirable attributes of quantitative software reliability methods . Based on the earlier research, statistical testing is considered a promising method for quantifying software reliability. It is widely recognized that software failures are due to the triggering of pre-existing defects by the software's operational environment. Software defects can arise from errors made in user requirements or coding errors introduced during the developmental process. The software's operational environment includes factors such as the time history of digital system inputs, communication interfaces, the internal state of the digital system, and external conditions. Thus, software reliability is a function of both the number of pre-existing defects and the presence of a triggering condition caused by the manner in which the software is used. In this paper, we describe a statistical software-testing approach for quantifying software reliability and applied it to the loop-operating control system (LOCS) of an experimental loop of the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The work involved collaboration between BNL and INL. The objectives of the study include: (1) Development of a statistical testing approach for estimating software failure probability on demand, the results of which are suitable for including in a probabilistic risk assessment (PRA); and, (2) Application of the approach to the LOCS to estimate its failure probability, and obtain insights into the feasibility, practicality, and usefulness of the estimation in models of digital systems for inclusion in nuclear power plants' PRAs. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2012

Thermal hydraulic limits analysis using statistical propagation of parametric uncertainties

The MIT Research Reactor (MITR) is evaluating the conversion from highly enriched uranium (HEU) to low enrichment uranium (LEU) fuel. In addition to the fuel element re-design, a reactor power upgraded from 6 MW to 7 MW is proposed in order to maintain the same reactor performance of the HEU core. Previous approach in analyzing the impact of engineering uncertainties on thermal hydraulic limits via the use of engineering hot channel factors (EHCFs) was unable to explicitly quantify the uncertainty and confidence level in reactor parameters. The objective of this study is to develop a methodology for MITR thermal hydraulic limits analysis by statistically combining engineering uncertainties with an aim to eliminate unnecessary conservatism inherent in traditional analyses. This method was employed to analyze the Limiting Safety System Settings (LSSS) for the MITR, which is the avoidance of the onset of nucleate boiling (ONB). Key parameters, such as coolant channel tolerances and heat transfer coefficients, were considered as normal distributions using Oracle Crystal Ball to calculate ONB. The LSSS power is determined with 99.7% confidence level. The LSSS power calculated using this new methodology is 9.1 MW, based on core outlet coolant temperature of 60 deg. C, and primary coolant flow rate of 1800 gpm, compared to 8.3 MW obtained from the analytical method using the EHCFs with same operating conditions. The same methodology was also used to calculate the safety limit (SL) for the MITR, conservatively determined using onset of flow instability (OFI) as the criterion, to verify that adequate safety margin exists between LSSS and SL. The calculated SL is 10.6 MW, which is 1.5 MW higher than LSSS. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

Analytical Model to Detect Fault Permeability Alteration Induced by Fault Reactivation in Compartmentalized Reservoirs

Underground fluid injection induces changes in in situ stress condition of the target formation and local faults that can potentially lead to fault reactivation, which may result in the leakage of injected and/or native fluids into neighboring formations. In this paper, we introduce an analytical method to detect fault reactivation caused by fluid injection into deep faulted aquifers considering across-fault leakage. The fundamental assumption made in our model is that fault permeability will be altered upon fault slip. Therefore, we model fault reactivation as a sudden change in fault permeability at the onset of fault slip. The fault is modeled as a linear interface between two permeable formations with equal rock and fluid properties. The governing equations are coupled through the fault interface and are solved using the Laplace-Fourier integral transform technique. Based on the analytical solution, we find the characteristic bottomhole pressure and pressure derivative responses that enable detecting fault reactivation using diagnostic plots. We observe that pressure derivative undergoes a rapid change at the onset of fault slip followed by a late-time trend to attain a new equilibrium governed by the altered fault permeability. Furthermore, we discuss the evolution of the across-fault leakage rate upon and after fault slippage. Here, the results from this study are presented in the form diagnostic plots and type curves that may be used for reservoir and fault characterization purposes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Purity analyses of high-purity organic compounds with nitroxyl radicals based on the Curie–Weiss law

This work reports an attempt to quantify the purities of powders of high-purity organic compounds with stable nitroxyl radicals (namely, 2,2,6,6-tetramethylpiperidine 1-oxyl (TEMPO), 1-oxyl-2,2,6,6-tetramethyl-4-hydroxypiperidine (TEMPOL), and 4-hydroxy-2,2,6,6-tetramethylpiperidine 1-oxyl benzoate (4-hydroxy-TEMPO benzoate)) in terms of mass fractions by using our “effective magnetic moment method,” which is based on both the Curie–Weiss law and a fundamental equation of electron paramagnetic resonance (ESR). The temperature dependence of the magnetic moment resulting from the radicals was measured with a superconducting quantum interference device magnetometer. The g value for each compound was measured with an X-band ESR spectrometer. The results of the purities were (0.998 ± 0.064) kg kg{sup −1} for TEMPO, (1.019 ± 0.040) kg kg{sup −1} for TEMPOL, and (1.001 ± 0.048) kg kg{sup −1} for 4-hydroxy-TEMPO benzoate. These results demonstrate that this analytical method as a future candidate of potential primary direct method can measure the purities with expanded uncertainties of approximately 5%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

High-throughput mapping of CoA metabolites by SAMDI-MS to optimize the cell-free biosynthesis of HMG-CoA

Metabolic engineering uses enzymes to produce small molecules with industrial, pharmaceutical, and energy applications. However, efforts to optimize enzymatic pathways for commercial production are limited by the throughput of assays for quantifying metabolic intermediates and end products. We developed a multiplexed method for profiling CoA-dependent pathways that uses a cysteine-terminated peptide to covalently capture CoA-bound metabolites. Captured metabolites are then rapidly separated from the complex mixture by immobilization onto arrays of self-assembled monolayers and directly quantified by SAMDI mass spectrometry. We demonstrate the throughput of the assay by characterizing the cell-free synthesis of HMG-CoA, a key intermediate in the biosynthesis of isoprenoids, collecting over 10,000 individual spectra to map more than 800 unique reaction conditions. We anticipate that our rapid and robust analytical method will accelerate efforts to engineer metabolic pathways.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Analysis of Perfluorinated, Pharmaceutical, Personal Care Compounds and Heavy Metals in Waste Water Sludge using GC-MS/MS and Multicollector ICP-MS

A set of GC-MS/MS analytical methods was developed to detect and quantify PFCs and PPCPs in five wastewater sludge samples obtained from the Great Lakes Water Authority and in four dry sludge samples after they were HTL treated. Multicollector ICP-MS was used to analyze the heavy metals in the samples. Methylene chloride was used to extract the compounds from sludge samples. For non-GC-able compounds, derivatization was performed before analysis. IBCF was used for derivatizing PPCPs and PFCs. Due to the nature of the samples, the presence of rich organic elements not only complicated the analytical work, but also affected the accuracy of measurements, because of interferences. Nevertheless, a set of PPCPs and PFCs was detected and quantified in the sludge samples in concentrations comparable to those reported in the literature.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1991

Precision Cleaning Verification of Nonvolatile Residues by Using Water, Ultrasonics, and Turbidity Analyses

Chlorofluorocarbons (CFC's) in the atmosphere are believed to present a major environmental problem because they are able to interact with and deplete the ozone layer. NASA has been mandated to replace chlorinated solvents in precision cleaning, cleanliness verification, and degreasing of aerospace fluid systems hardware and ground support equipment. KSC has a CFC phase-out plan which provides for the elimination of over 90 percent of the CFC and halon use by 1995. The Materials Science Laboratory and KSC is evaluating four analytical methods for the determination of nonvolatile residues removal by water: (1) infrared analyses using an attenuated total reflectance; (2) surface tension analyses, (3) total organic content analyses, and (4) turbidity analyses. This research project examined the ultrasonic-turbidity responses for 22 hydrocarbons in an effect to determine: (1) if ultrasonics in heated water (70 C) will clean hydrocarbons (oils, greases, gels, and fluids) from aerospace hardware; (2) if the cleaning process by ultrasonics will simultaneously emulsify the removed hydrocarbons in the water; and (3) if a turbidimeter can be used successfully as an analytical instrument for quantifying the removal of hydrocarbons. Sixteen of the 22 hydrocarbons tested showed that ultrasonics would remove it at least 90 percent of the contaminated hydrocarbon from the hardware in 10 minutes or less giving a good ultrasonic-turbidity response. Six hydrocarbons had a lower percentage removal, a slower removal rate, and a marginal ultrasonic-turbidity response.

Skinner, S. Ballou↗