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DOE OSTI2020

Calculation of the detonation state of HN 3 with quantum accuracy

HN 3 is a unique liquid energetic material that exhibits ultrafast detonation chemistry and a transition to metallic states during detonation. We combine the Chebyshev interaction model for efficient simulation (ChIMES) many-body reactive force field and the extended-Lagrangian multiscale shock technique molecular dynamics method to calculate the detonation properties of HN 3 with the accuracy of Kohn–Sham density-functional theory. ChIMES is based on a Chebyshev polynomial expansion and can accurately reproduce density-functional theory molecular dynamics (DFT-MD) simulations for a wide range of unreactive and decomposition conditions of liquid HN 3 . We show that addition of random displacement configurations and the energies of gas-phase equilibrium products in the training set allows ChIMES to efficiently explore the complex potential energy surface. Schemes for selecting force field parameters and the inclusion of stress tensor and energy data in the training set are examined. Structural and dynamical properties and chemistry predictions for the resulting models are benchmarked against DFT-MD. We demonstrate that the inclusion of explicit four-body energy terms is necessary to capture the potential energy surface across a wide range of conditions. Our results generally retain the accuracy of DFT-MD while yielding a high degree of computational efficiency, allowing simulations to approach orders of magnitude larger time and spatial scales. The techniques and recipes for MD model creation we present allow for direct simulation of nanosecond shock compression experiments and calculation of the detonation properties of materials with the accuracy of Kohn–Sham density-functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

The synchrotron-self-Compton process in spherical geometries. I - Theoretical framework

Both spatial and spectral accuracies are stressed in the present method for the calculation of the synchrotron-self-Compton model in spherical geometries, especially in the partially opaque regime of the synchrotron spectrum of inhomogeneous sources that can span a few frequency decades and contribute a significant portion of the scattered flux. A formalism is developed that permits accurate calculation of incident photon density throughout an optically thin sphere. An approximation to the Klein-Nishina cross section is used to model the effects of variable electron and incident photon cutoffs, as well as the decrease in the cross section at high energies. General results are derived for the case of inhomogeneous sources with power law profiles in both electron density and magnetic field.

Band, D. L.↗

NASA NTRS1982

The instability of sheared liquid layers

The critical values of the Reynolds number (Rc) above which unstable travelling waves exist in a steady shear flow are calculated with the inclusion of a term in the normal stress boundary condition omitted by Miles (1960). Results show a value of Rc = 34.2, compared to Miles' value of 203, for the case of a zero-surface tension interface. The critical wavenumber, critical phase speed, and Rc are calculated as functions of a nondimensional surface tension, and the mechanism of the instability is investigated by examining the disturbance energy equation. A long wave instability is found at small values of the Reynolds number when the shear flow has a parabolic velocity profile. In addition, these results are extended to larger values of the wavenumber by numerical methods, and the relation between this long wave instability and the profile curvature is examined.

Smith, M. K.↗

NASA NTRS1950

The gas kinetics of very high flight speeds

The aerodynamic forces on bodies of arbitrary shape were investigated under conditions such that the mean free path of the air molecule is greater than the dimensions of the body. Air pressures and friction forces were calculated from gas kinetic theory for surfaces facing both toward and away from the air stream at any angle. Air forces for an atmosphere of definite composition (molecular hydrogen) were calculated as a function of the flight velocity. The results indicate that the friction stresses between the air and the body surface are of the same magnitude as the dynamic pressure and as the air pressures normal to the surface. The application of the general method to the specific cases such as thin airfoils and projectiles leads to high drag coefficients and poor glide ratios even for the theoretically best wing sections.

AIR FLOW VELOCITY - MOLECULAR ENERGIES↗

NASA NTRS1971

On nonlinear effects in fracture mechanics.

Linear elastic treatment of fracture is considered applicable for net section stress up to about 0.8 the uniaxial tensile yield stress. Crack front plastic yield is still small enough to be viewed and treated as a small perturbation to the local crack front elastic stress field. Assuming these same circumstances and adopting the same point of view, an approach is presented for incorporating the nonlinear effects of small scale crack front plastic yield and slow crack extension in determination of the energy release rate and fracture toughness. Deviation from linearity of the load-displacement record in a fracture toughness test offers a quantifiable measure of these effects and is used to calculate the energy release rate. Fracture toughness values for one-eight inch thick 7075-T6 center cracked aluminum sheet are compared with uncorrected values and with values obtained by the Irwin method of plasticity correction.

Liebowitz, H.↗

DOE OSTI2020

Validation and Independent Uncertainty Analysis of the MIX-SOL-THERM-003 ICSBEP Benchmark

The International Criticality Safety Benchmark Evaluation Project (ICSBEP) was started in 1992 by the United States Department of Energy and later in 1995 became an international project with contributions from 22 countries. The project is now organized by the OECD (Organisation for Economic Co-operation and Development) Nuclear Energy Agency (NEA). In its most recent iteration, the ICSBEP handbook contains over five thousand evaluations of critical, near-critical, and subcritical experiments conducted in facilities all around the world. These benchmarks serve as valuable information for criticality safety engineers who can use them to validate calculation techniques and establish minimum subcritical margins for operations with fissionable materials. The benchmarks in the handbook are categorized by their fissile material composition, material form (oxide, solution, or metal), and fission energy spectra. This is especially useful for those looking for benchmarks similar to a system they are working on to compare methods and identify trends. The ICSBEP Handbook Uncertainty Guide is document outlining recommended practices and methods for determining uncertainties in these benchmarks. Quantifying these uncertainties thoroughly is crucial as it allows a higher degree of confidence that data used from them is valid and relevant. The guide stresses the importance of a thorough and well documented uncertainty analysis when evaluating an experiment. All measured values of a system, whether they be dimensions or material compositions, have a certain amount of uncertainty associated with them and can be analyzed one by one to determine their effects on the system. Many evaluated benchmarks in the handbook present this in detail, however some do not, mostly earlier evaluations performed in the 1990’s and early 2000’s. Recently at Los Alamos National Laboratory (LANL), the Nuclear Criticality Safety Division (NCSD) of LANL has been validating MCNP6.2 ® input files of criticality benchmarks for use by Whisper, a criticality safety code developed at LANL. This effort is also part of the OECD NEA Working Party on International Nuclear Data Evaluation Co-operation (WPEC) Subgroup 45, also known as Validation of Nuclear Data Libraries (VaNDaL). The goal of VaNDaL is to compile a set of validated simulation inputs for use in validating nuclear data and simulation codes. As part of these efforts, one of the benchmarks reviewed was the MIX SOL-THERM-003 ICSBEP benchmark. This paper provides an independent uncertainty analysis of this benchmark experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1982

Mechanics aspects of NDE by sound and ultrasound

Nondestructive evaluation (NDE) is considered as a means to detect the energy release mechanism of defects and the interaction of microstructures within materials with sound waves and/or ultrasonic waves. Ultrasonic inspection involves the frequency range 20 kHz-1 GHz with amplitudes depending on the sensitivity of the test instrumentation. Pulse echo systems are most frequently used in NDE. Information is extracted from the signals through measurements of the signal velocity, attenuation, the acoustic emission when stress is applied, and calculation of the acoustoelastic coefficients. Fracture properties, tensile and shear strengths, the interlaminar shear strength, the cohesive strength, yield and impact strengths, the hardness, and the residual stress can be assayed by ultrasonic methods. Finally, attention is given to analytical treatment of the derived data, with mention given to transition matrix, integral equation, and eigenstrain approaches.

Fu, L. S.↗

DOE OSTI2020

Hawaii Play Fairway Analysis: Lanai Resistivity and Density 3D Inversion Models

To prepare for its third phase, the Hawaii Play Fairway project conducted groundwater sampling and analyses in ten locations in the Hawaiian islands, magnetotelluric (MT) and gravity surveys, as well as calculations of 3D subsurface stress due to the weight of the rock underlying the topography of the volcano. The subsurface stresses were used to evaluate the potential for fracture-induced permeability. Inversions of the MT and gravity data produce 3D models of resistivity and density, respectively, on Lanai, across Haleakala's SW rift (Maui), and surrounding Mauna Kea (Hawaii Island). The project developed and applied a new method for incorporating depth information about resistivity, density, and potential for fracture-induced permeability into the statistical method for computing resource probability in these three focus areas. The project then incorporated the new groundwater results with the new geophysical results and the calculations of potential for fracture-induced permeability to produce updated maps of resource probability and confidence. These results were used to identify target sites for exploratory drilling. Spreadsheet information: Each sheet contains data for a particular depth in kilometers. Positive depths are above sea level, and negative below. For more information, go to the Hawaii Groundwater and Geothermal Resources Center website linked in the resources.

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Deterministic and Statistical Modeling of a New Thermal Breakout Technology for Measuring the Maximum Horizontal In-Situ Stress

The current state-of-the-art technology for in-situ stress measurements involves an integrated approach that combines borehole breakout observations, drilling-induced tensile fractures, and hydraulic fracturing tests (i.e., “mini-fracs”). This methodology has achieved wide application in the oil and gas industry but has several limitations that often prevent successful in-situ stress measurements. One major limitation is that breakouts do not appear in all boreholes and are generally only a natural occurrence that cannot easily be controlled. Because borehole breakouts are used to directly measure the maximum horizontal in-situ stress magnitude, the absence of borehole breakouts presents a major data gap for in-situ stress measurements. In response to this data gap, a new US Department of Energy (US DOE)-sponsored thermal breakout technology that will provide a method for thermally inducing borehole breakouts and allow the consistent measurement of the maximum horizontal stress magnitude is currently in development. This thermal breakout technology involves heating the borehole and increasing the thermoelastic compressive stress in the rock until a breakout develops, which can be directly correlated to the maximum horizontal stress magnitude. The first step in this project was an analytical modeling study of the thermal breakout process. Based on the Kirsch solution (Kirsch 1898), a deterministic and statistical analysis was performed on the pertinent parameters that influence the maximum horizontal stress calculation. As a result of the analysis, the findings indicate that the thermal breakout technology is feasible and provides improved accuracy and/or an enhanced ability to measure the maximum horizontal stress. Future work as part of this US DOE-sponsored project includes additional validation through more detailed numerical modeling, laboratory testing, and field testing of the thermal breakout technology.

58 GEOSCIENCES↗

NASA NTRS1994

Improvements to TOVS retrievals over sea ice and applications to estimating Arctic energy fluxes

Modeling studies suggest that polar regions play a major role in modulating the Earth's climate and that they may be more sensitive than lower latitudes to climate change. Until recently, however, data from meteorological stations poleward of 70 degs have been sparse, and consequently, our understanding of air-sea-ice interaction processes is relatively poor. Satellite-borne sensors now offer a promising opportunity to observe polar regions and ultimately to improve parameterizations of energy transfer processes in climate models. This study focuses on the application of the TIROS-N operational vertical sounder (TOVS) to sea-ice-covered regions in the nonmelt season. TOVS radiances are processed with the improved initialization inversion ('3I') algorithm, providng estimates of layer-average temperature and moisture, cloud conditions, and surface characteristics at a horizontal resolution of approximately 100 km x 100 km. Although TOVS has flown continuously on polar-orbiting satellites since 1978, its potential has not been realized in high latitudes because the quality of retrievals is often significantly lower over sea ice and snow than over the surfaces. The recent availability of three Arctic data sets has provided an opportunity to validate TOVS retrievals: the first from the Coordinated Eastern Arctic Experiment (CEAREX) in winter 1988/1989, the second from the LeadEx field program in spring 1992, and the third from Russian drifting ice stations. Comparisons with these data reveal deficiencies in TOVS retrievals over sea ice during the cold season; e.g., ice surface temperature is often 5 to 15 K too warm, microwave emissivity is approximately 15% too low at large view angles, clear/cloudy scenes are sometimes misidentified, and low-level inversions are often not captured. In this study, methods to reduce these errors are investigated. Improvements to the ice surface temperature retrieval have reduced rms errors from approximately 7 K to 3 K; correction of microwaves (50 GHz) brightness temperatures for view angle dependence now allows the surface type (open water versus sea ice) to be determined; modifications to the clear/cloud tests have improved cloud detection over sea ice, especially where it is inhomogeneous; and improved surface temperature estimates have resulted in more successful diagnoses of low-level stratification. Applications of improved retrievals to studies of the Arctic energy budget are encouraging. Preliminary calculations of air-ice stress vectors, 10-m wind speed, and horizontal advection of heat and moisture are presented.

Francis, Jennifer A.↗

DOE OSTI2022

Network Models of Active Degradation Mechanisms and Pathways for Service Life Prediction of Indoor and Outdoor PV Modules

ct: PV service lifetime prediction (SLP) enables accurate calculation of levelized cost of energy (LCOE), which is crucial to rationalizing PV investment and installation. However, SLP is challeging since PV reliability in the field is affected by many combined factors, including various environmental stresses and module quality. In order to map out the active degradation mechanisms and pathways that best resemble real world conditions, we introduce the framework of a study protocol and use network models fitted to data, to enable analysis and SLP of complex PV systems with multiple active degradation mechanisms. The study protocol is the experimental design, including module variants and different exposure conditions, selection of evaluation methods, time-series data acquisition and training of network models to these data. We present SLP of minimodules in the lab and PV systems in the field. For lab SLP, minimodules with 8 variants based on manufacturer, architecture, and encapsulation were prepared and aged in modified damp heat with or without full spectrum light exposure. Stepwise I-V and Suns-Voc data acquisition tracks changes in electrical properties including Rs,IV, Isc,IV, Vmp,PIV providing insights into power loss of minimodules. Network structural equation modeling (netSEM) was utilized to construct degradation pathway models that identify active degradation mechanisms and predict power loss over time. For field SLP, datastreams of Pmp values and I-V curve datastreams of two types of modules installed in three distinctly different Köppen-Geiger climate zones for 9 years were acquired. With power loss modes corresponding to uniform current loss (ΔPIsc), recombination (ΔPVoc), series resistance (ΔPRs), and current mismatch (ΔPImis) determined, the performance loss rates (PLR) were determined using PVplr. We show how to establish a study protocol framework to ensure appropriate parametric variations and valid data collection from the variants of your complex systems. Then the data-driven netSEM model fitting provides a comprehensive mapping of multiple active degradation mechanisms, and accurate service life prediction.

network model, degradation, photovoltaic, solar↗

NASA NTRS1992

A numerical study of two-dimensional vortex shedding from rectangular cylinders

An efficient time-marching, non-iterative calculation method is used to analyze time-dependent flows around rectangular cylinders. The turbulent flow in the wake region of a square section cylinder is analyzed using an anisotropic k-epsilon model. Initiation and subsequent development of the vortex shedding phenomenon is naturally captured once a perturbation is introduced in the flow. Transient calculations using standard eddy-viscosity and an anisotropic k-epsilon model averaged over an integral number of cycles to get the fluctuating energy (organized and turbulent) are compared with experimental data. It is shown that the anisotropic k-epsilon model resolves the anisotropy of the Reynolds stresses and gives mean energy distribution closer to the experiment than the standard k-epsilon model.

Hadid, A. H.↗

DOE OSTI2020

Chapter 13: A Simple Estimation of UV Irradiance Under Clear-Sky Conditions

Accelerated aging tests are designed to estimate the useful life of products in their end-use environment. There is currently no simple way to answer the age-old question: “How long should I run my weathering test to reproduce 1 year of outdoor aging?” At the very least, there is need to (1) evaluate the acceleration rate associated with each stress factor and (2) estimate the intensity of the stress factors that the products under scrutiny are exposed to in natural aging. In this chapter, a model is introduced to calculate the ratio between ultraviolet (UV) irradiance and global horizontal irradiance (GHI). This method was empirically derived from measured or simulated irradiance data and validated against outdoor observations. This ratio provides a simple way to estimate the UV dose that samples are exposed to at any outdoor location.

ENERGY PLANNING, POLICY, AND ECONOMY,OTHER INSTRUM↗

NASA NTRS1973

Diagnostics of sources of disturbances and distribution of vibrations over the width of a tape in tape-feed mechanisms

Disturbances created by certain assemblies and components of tape-feed mechanisms (TFM) and acting on a moving magnetic tape are studied. The method, based on elements of digital logic, is established by stress-strain diagrams of the longitudinal deformations and vibrations across the width of a magnetic tape. Experimental studies were carried out for determination of the functional relationships of longitudinal deformations in a section of magnetic tape to the magnitude of roller play, tension vibrations rate of movement, and elasticity of magnetic tapes. A block diagram of the measurements is shown. Appropriate digital computer algorithms and programs were proposed for statistical analysis of the data obtained. Estimates of the mathematical expectation, dispersion, intercorrelation function, energy spectral density, and distribution pattern of the random process values were calculated.

Kenstavichyus, A. B. B.↗

DOE OSTI2023

A study of explosive-induced fracture in polymethyl methacrylate (PMMA)

The fracture response of geologic materials is of interest for applications, including geothermal energy harnessing and containment of underground explosions. To better understand the explosively induced fracture response of geomaterials, polymethyl methacrylate (PMMA) was used as a transparent rock surrogate to allow imaging of internal shock propagation and fracture growth processes. Experiments were conducted using high-speed shadowgraphy and photon Doppler velocimetry (PDV), which were compared to numerical simulations. Experiments measured fractures produced in 304.8mm × 304.8mm × 304.8mm PMMA cubes with two simultaneously initiated detonators. The cubes were subjected to varying amounts and directions of externally applied uniaxial stresses, including no stress, 2 MPa stress, and 20 MPa stress. The fracture radius as a function of time was extracted from the high-speed videos. Post-test images of the PMMA cubes aided in the determination of three-dimensional effects not directly imaged by the cameras. The surface velocity history and the shock response captured in PDV and the high-speed videos were compared to the simulated explosive-induced shock response. The simulation results indicate that the shock drives the fracture for the first 20 μs corresponding to a fracture radius of approximately 15 mm in the experiments. The gas-driven fracture extent was estimated analytically using an equilibrium stress distribution calculated after the shock wave propagation through the sample. Reduction in the gas pressure due to the leakage of the explosive products through the crack as a function of time was accounted for. In conclusion, the estimated fracture lengths were in agreement with the experimentally observed fracture lengths.

15 GEOTHERMAL ENERGY↗

NASA NTRS2004

Fracture Mechanics Analysis of an Annular Crack in a Three-concentric-cylinder Composite Model

A boundary-value problem governing a three-phase concentric-cylinder model was analytically modeled to analyze annular interfacial crack problems with Love s strain functions in order to find the stress intensity factors (SIFs) and strain energy release rates (SERRs) at the tips of an interface crack in a nonhomogeneous medium. The complex form of a singular integral equation (SIE) of the second kind was formulated using Bessel s functions in the Fourier domain, and the SIF and total SERR were calculated using Jacoby polynomials. For the validity of the SIF equations to be established, the SIE of the three-concentric-cylinder model was reduced to the SIE for a two-concentric-cylinder model, and the results were compared with the previous results of Erdogan. A preliminary set of parametric studies was carried out to show the effect of interphase properties on the SERR. The method presented here provides insight about the effect of interphase properties on the crack driving force.

Kuguoglu, Latife H.↗

NASA NTRS1995

Modeling and simulation of a turbulent far wake

Work continued on two projects which had been started during previous years. Both projects involve calculations of the subsonic, turbulent far wake of a two-dimensional object at a Reynolds number of 1000 (based on wake momentum thickness). This flow was used as a test case for direct comparison of various turbulence models and a direct numerical simulations (DNS) of this flow were undertaken. In the turbulence model comparison studies, for any particular model tested, a unique self-similar solution was obtained far enough downstream, regardless of inlet conditions. Furthermore, different turbulence models led to different far-wake equilibrium solutions. No turbulence model could correctly predict all features of the turbulent far wake. For example, the spreading rate and turbulent shear stresses were underpredicted by all the standard models (both two-equation and full Reynolds stress models). In cases where a more correct spreading rate was achieved, it was at the expense of the turbulent kinetic energy, which was overpredicted. In general, the Algebraic Dissipation Rate Model of Gatski and Speziale, 1992, when added to any of the standard models, improved the results dramatically. Also, full Reynolds stress closure models did a much better job at predicting the shapes of both the mean and turbulence profiles, but the spreading rate was not significantly improved over that predicted by the simpler two-equation models. There are two main conclusions from these studies: First, in a comparison such as this, it is not enough to compare just one parameter, like the spreading rate. A good prediction for one parameter does not necessarily imply good predictions for all parameters in a flow. Second, since no turbulence model could correctly predict the turbulent far wake, much of the important physics of turbulent free shear flows is apparently lost by the assumptions inherent in today's methods of turbulence modeling; turbulence models must be improved. Direct simulations of this flow were begun last year in order to provide a data base through which some of the deficiencies of the existing turbulence models could be identified. Quantities such as the pressure-strain correlation, turbulent diffusion, and the dissipation rate tensor can be easily calculated from the DNS results, whereas these quantities are nearly impossible to measure experimentally. Improvements to existing turbulence models (and development of new models) require knowledge about flow quantities such as these. During this summer, diagnostics codes were written which will calculate the parameters mentioned above, along with other single-point and multi-point statistics. The DNS calculations are still in progress at the time of this writing. When these calculations are complete, the diagnostics codes will be applied so that the results can aid turbulence modelers. In addition, the results will show whether or not there exists a universal equilibrium turbulent far wake, independent of initial conditions.

Cimbala, John M.↗

NASA NTRS1993

A Realizable Reynolds Stress Algebraic Equation Model

The invariance theory in continuum mechanics is applied to analyze Reynolds stresses in high Reynolds number turbulent flows. The analysis leads to a turbulent constitutive relation that relates the Reynolds stresses to the mean velocity gradients in a more general form in which the classical isotropic eddy viscosity model is just the linear approximation of the general form. On the basis of realizability analysis, a set of model coefficients are obtained which are functions of the time scale ratios of the turbulence to the mean strain rate and the mean rotation rate. The coefficients will ensure the positivity of each component of the mean rotation rate. These coefficients will ensure the positivity of each component of the turbulent kinetic energy - realizability that most existing turbulence models fail to satisfy. Separated flows over backward-facing step configurations are taken as applications. The calculations are performed with a conservative finite-volume method. Grid-independent and numerical diffusion-free solutions are obtained by using differencing schemes of second-order accuracy on sufficiently fine grids. The calculated results are compared in detail with the experimental data for both mean and turbulent quantities. The comparison shows that the present proposal significantly improves the predictive capability of K-epsilon based two equation models. In addition, the proposed model is able to simulate rotational homogeneous shear flows with large rotation rates which all conventional eddy viscosity models fail to simulate.

Shih, Tsan-Hsing↗