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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model.

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

Reinvestigation into Closure Predictions of Room D at the Waste Isolation Pilot Plant

Room D was an in-situ, isothermal, underground experiment conducted at the Waste Isolation Pilot Plant between 1984 and 1991. The room was carefully instrumented to measure the horizontal and vertical closure immediately upon excavation and for several years thereafter. Early finite element simulations of salt creep around Room D under-predicted the vertical closure by 4.5×, causing investigators to explore a series of changes to the way Room D was modeled. Discrepancies between simulations and measurements were resolved through a series of adjustments to model parameters, which were openly acknowledged in published reports. Interest in Room D has been rekindled recently by the U.S./German Joint Project III and Project WEIMOS, which seek to improve the predictions of rock salt constitutive models. Joint Project participants calibrate their models solely against laboratory tests, and benchmark the models against underground experiments, such as room D. This report describes updating legacy Room D simulations to today’s computational standards by rectifying several numerical issues. Subsequently, the constitutive model used in previous modeling is recalibrated two different ways against a suite of new laboratory creep experiments on salt extracted from the repository horizon of the Waste Isolation Pilot Plant. Simulations with the new, laboratory-based, calibrations under-predict Room D vertical closure by 3.1×. A list of potential improvements is discussed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Autonomous Inversion of In Situ Deformation Measurement Data for Injection-Induced Stress Change

Geologic carbon storage (GCS) is likely to play a key part of the global effort to dramatically reduce CO2 emissions and perhaps even reduce atmospheric CO2 concentrations through carbon negative operations. A critical part of effort to commercialize and widely deploy this technology is developing the capability to rapidly assimilate real-time monitoring data into a form that will enable site operators to make decisions to manage the safe and efficient operations. Two of the risks associate with GCS are the risk of inducing fractures in the sealing formations that can create leakage pathways and the risk of inducing earthquakes of sufficient magnitude to cause public concern, property damage, or safety risks. To properly manage these risks the site operator needs to know the initial state of stress, the change in stress induced by injection, and the relationship between operational parameters such as injection rate and pressure and the change in stress. Current methods of estimating the change in stress require choosing the type of constitutive model and the model parameters based on core, log, and geophysical data during the characterization phase, with little feedback from operational observations to validate or refine these choices. These characterization methods interrogate the geologic formations using length scales, loading rates or magnitudes that are quite different from those encountered by the actual storage system. It is shown that errors in the assumed constitutive response, even when informed by laboratory tests on core samples, are likely to be common, large, and underestimate the magnitude of stress change caused by injection. Recent advances in borehole-based strain instruments and borehole and surface-based tilt and displacement instruments have now enabled monitoring of the deformation of the storage system throughout its operational lifespan. This data can enable validation and refinement of the knowledge of the geomechanical properties and state of the system, but brings with it a challenge to transform the raw data into actionable knowledge. We demonstrate a method that uses automatic differentiation and a finite-element based geomechanical model perform a gradient-based deterministic inversion of geomechanical monitoring data. This approach allows autonomous integration of the instrument data without the need for time consuming manual interpretation and selection of updated model parameters. Furthermore, only isotropic linear elasticity is considered in this paper, the approach presented is very flexible as to what type of geomechanical constitutive response can be used. The approach is easily adaptable to nonlinear physics-based constitutive models to account for common rock behaviors such as creep and plasticity. The approach also enables training of machine learning-based constitutive models by allowing back propagation of errors through the finite element calculations. This enables strongly enforcing known physics, such as conservation of momentum and continuity, while allowing data-driven models to learn the truly unknown physics such as the constitutive or petrophysical responses.

Burghardt, Jeffrey A.↗
DOE OSTI2013

All-electron Kohn–Sham density functional theory on hierarchic finite element spaces

In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Uncertainty Quantification for Dissimilar Material Joints Under Corrosion Environment

Abstract Self-Piercing Riveting (SPR) is one of the most commonly used methods for joining dissimilar materials in the automotive industry. These joints are popular due to their adaptability, high performance and short cycle time. However, since these joints involve two dissimilar materials, they are susceptible to galvanic corrosion in the presence of an electrolyte which is driven by the difference in the equilibrium potential of the metals. This can affect the safety and resilience of these joints. In this paper, we focus on galvanic corrosion in Al-Fe SPR joints. A Machine learning (ML) based surrogate model, which is based off of FE simulations, for statistical corrosion analysis is developed. This model enables the resilience and reliability analysis of SPR joints under corrosion environment. In this study, first a physics-based finite element (FE) corrosion model has been developed to simulate the galvanic corrosion between a Fe cathode and an Al anode of a SPR joint. This model takes into account the effect of the crystal microstructure of the Al anode and the precipitation of the corrosion product. Several geometric and environmental factors including crevice gap, roughness of anode, conductivity, pH and the temperature of the electrolyte that effect corrosion are investigated. A thorough Uncertainty Quantification (UQ) analysis is conducted for the overall corrosion behavior of the Fe-Al SPR joints using a novelistic Probabilistic Confidence-Based Adaptive Sampling (PCAS) technique. PCAS is used to train the surrogate model by identifying the critical sampling points and thus reducing the overall computational costs. It is found that the electrolyte temperature has the largest effects on the material loss and needs to be managed closely for better corrosion control. By understanding the corrosion performance and resultant uncertainty impact on SPR joints, the reliability and resilience of these joints can be improved.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Experimental Evidence of Mechanical Isotropy in Porcine Lung Parenchyma

Pulmonary injuries are a major source of morbidity and mortality associated with trauma. Trauma includes injuries associated with accidents and falls as well as blast injuries caused by explosives. The prevalence and mortality of these injuries has made research of pulmonary injury a major priority. Lungs have a complex structure, with multiple types of tissues necessary to allow successful respiration. The soft, porous parenchyma is the component of the lung which contains the alveoli responsible for gas exchange. Parenchyma is also the portion which is most susceptible to traumatic injury. Finite element simulations are an important tool for studying traumatic injury to the human body. These simulations rely on material properties to accurately recreate real world mechanical behaviors. Previous studies have explored the mechanical properties of lung tissues, specifically parenchyma. These studies have assumed material isotropy but, to our knowledge, no study has thoroughly tested and quantified this assumption. This study presents a novel methodology for assessing isotropy in a tissue, and applies these methods to porcine lung parenchyma. Briefly, lung parenchyma samples were dissected so as to be aligned with one of the three anatomical planes, sagittal, frontal, and transverse, and then subjected to compressive mechanical testing. Stress-strain curves from these tests were statistically compared by a novel method for differences in stresses and strains at percentages of the curve. Histological samples aligned with the anatomical planes were also examined by qualitative and quantitative methods to determine any differences in the microstructural morphology. Our study showed significant evidence to support the hypothesis that lung parenchyma behaves isotropically.

Materials Science↗
DOE OSTI2015

Numerical modeling of heat transfer in molten silicon during directional solidification process

Numerical investigation is performed for some of the thermal and fluid flow properties of silicon melt during directional solidification by numerical modeling. Dimensionless numbers are extremely useful to understand the heat and mass transfer of fluid flow on Si melt and control the flow patterns during crystal growth processes. The average grain size of whole crystal would increase when the melt flow is laminar. In the silicon growth process, the melt flow is mainly driven by the buoyancy force resulting from the horizontal temperature gradient. The thermal and flow pattern influences the quality of the crystal through the convective heat and mass transport. The computations are carried out in a 2D axisymmetric model using the finite-element technique. The buoyancy effect is observed in the melt domain for a constant Rayleigh number and for different Prandtl numbers. The convective heat flux and Reynolds numbers are studied in the five parallel horizontal cross section of melt silicon region. And also, velocity field is simulated for whole melt domain with limited thermal boundaries. The results indicate that buoyancy forces have a dramatic effect on the most of melt region except central part.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first three vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fluid model of the sheath in front of a floating electrode immersed in a magnetized plasma with oblique magnetic field: Some comments on ion source terms and ion temperature effects

A one-dimensional fluid model of the magnetized plasma-wall transition region in front of a floating electrode immersed in a magnetized plasma with oblique magnetic field is presented. The Boltzmann relation is assumed for the electrons, while the positive ions obey the ion continuity and momentum exchange equation. The ions are assumed to be isothermal. By comparison with a two-fluid model, it is shown that assuming the Boltzmann relation for the electrons implies that there is no creation or annihilation of the electrons. Consequently, there should not be any creation and annihilation of the positive ions either. The models that assume the Boltzmann relation for the electrons and a non-zero ion source term at the same time are therefore inconsistent, but such models have nevertheless been used extensively by many authors. So, in this work, an extensive comparison of the results obtained using the zero source term on one hand and three different non-zero source terms on the other hand is made. Four different ion source terms are considered in total: the zero source term and three different non-zero ion source terms. When the zero source term is used, the model becomes very sensitive to the boundary conditions, and in some cases, the solutions exhibit large amplitude oscillations. If any of the three non-zero ion source terms is used, those problems are eliminated, but also the consistency of the model is broken. The model equations are solved numerically in the entire magnetized plasma-wall transition region. For zero ion temperature, the model can be solved even if a very small ion velocity is selected as a boundary condition. For finite ion temperature, the system of equations becomes stiff, unless the ion velocity at the boundary is increased slightly above the ion thermal velocity. A simple method how to find a solution with a very small ion velocity at the boundary also for finite ion temperature in the entire magnetized plasma-wall transition region is proposed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Experimental Investigation of Laws during Deformation of Circular Roadway in 10° Inclined Layered Rock

In order to analyze the deformation characteristics and mechanisms caused by high tectonic stress in gentle dip strata, a physical modeling with circular tunnel was designed. The model was constructed by the so-called “Physically Finite Elemental Slab Assemblage (PFESA)” to bring about the structural effect of the deep strata. The gravity was fixed while the lateral pressure increased step by step to mimic high tectonic stress. In order to observe the displacement in different area, the sketches of monitoring points and frame in the model surface were drawn down through video pictures in different periods and to be compared. For the sake of analyzing the deformation and failure mechanism of layers, rock structural mechanics models were set up for the left side and right side in the same stratum, respectively. For verifying the experimental phenomenon and its mechanism, infrared images were utilized based on the temperature variation mechanisms of material. Through systematic study, this paper enriches the research methods of model test and can provide a certain reference for practical engineering of similar conditions.

42 ENGINEERING↗
DOE OSTI2020

Modeling Assessment of Tidal Energy Extraction in the Western Passage

Numerical models have been widely used for the resource characterization and assessment of tidal instream energy. The accurate assessment of tidal stream energy resources at a feasibility or project-design scale requires detailed hydrodynamic model simulations or high-quality field measurements. This study applied a three-dimensional finite-volume community ocean model (FVCOM) to simulate the tidal hydrodynamics in the Passamaquoddy–Cobscook Bay archipelago, with a focus on the Western Passage, to assist tidal energy resource assessment. IEC Technical specifications were considered in the model configurations and simulations. The model was calibrated and validated with field measurements. Energy fluxes and power densities along selected cross sections were calculated to evaluate the feasibility of the tidal energy development at several hotspots that feature strong currents. When taking both the high current speed and water depth into account, the model results showed that the Western Passage has great potential for the deployment of tidal energy farms. The maximum extractable power in the Western Passage was estimated using the Garrett and Cummins method. Different criteria and methods recommended by the IEC for resource characterization were evaluated and discussed using a sensitivity analysis of energy extraction for a hypothetical tidal turbine farm in the Western Passage.

16 TIDAL AND WAVE POWER↗
DOE OSTI2014

Effects of Constituent Properties on Performance Improvement of a Quenching and Partitioning Steel

In this paper, a two-dimensional microstructure-based finite element modeling method is adopted to investigate the effects of material parameters of the constituent phases on the macroscopic tensile behavior of Q&P steel and then to do a computational materials design approach for its performance improvement. For this purpose, a model Q&P steel is first produced and various experiments are then performed to characterize the steel. Actual microstructure-based model is generated based on the information from EBSD, SEM and nano-indentation test, and the material properties for the constituent phases are determined based on the initial constituents’ properties from HEXRD test and the subsequent calibration of model prediction to tensile test results. Influence of various material parameters of the constituents on the macroscopic behaviors is then investigated by separately adjusting them by small amount. Based on the observation on the respective influence of constituents’ material parameters, a new set of material parameters are devised, which results in better performance in ductility. The results indicate that various material parameters may need to be concurrently adjusted in a cohesive way in order to improve the performance of Q&P steel. In summary, higher austenite stability, less strength difference between the phases, higher hardening exponents of the phases are generally beneficial for the performance improvement. The information from this study can be used to devise new Q&P heat-treating parameters to produce the Q&P steels with better performance.

Advanced high strength steel↗
DOE OSTI2020

Pareto solutions in multicriteria optimization under uncertainty

We present and analyze several definitions of Pareto optimality for multicriteria optimization or decision problems with uncertainty primarily in their objective function values. In comparison to related notions of Pareto robustness, we first provide a full characterization of an alternative efficient set hierarchy that is based on six different ordering relations both with respect to the multiple objectives and a possibly finite, countably infinite or uncountable number of scenarios. We then establish several scalarization results for the generation of the corresponding efficient points using generalized weighted-sum and epsilon-constraint techniques. Finally, we leverage these scalarization results to also derive more general conditions for the existence of efficient points in each of the corresponding optimality classes, under suitable assumptions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

11-th order of accuracy for numerical solution of 3-D Poisson equation with irregular interfaces on unfitted Cartesian meshes

For the first time the optimal local truncation error method (OLTEM) with 125-point stencils and unfitted Cartesian meshes has been developed in the general 3-D case for the Poisson equation for heterogeneous materials with smooth irregular interfaces. The 125-point stencils equations that are similar to those for quadratic finite elements are used for OLTEM. The interface conditions for OLTEM are imposed as constraints at a small number of interface points and do not require the introduction of additional unknowns, i.e., the sparse structure of global discrete equations of OLTEM is the same for homogeneous and heterogeneous materials. The stencils coefficients of OLTEM are calculated by the minimization of the local truncation error of the stencil equations. These derivations include the use of the Poisson equation for the relationship between the different spatial derivatives. Such a procedure provides the maximum possible accuracy of the discrete equations of OLTEM. In contrast to known numerical techniques with quadratic elements and third order of accuracy on conforming and unfitted meshes, OLTEM with the 125-point stencils provides 11-th order of accuracy, i.e., an extremely large increase in accuracy by 8 orders for similar stencils. The numerical results show that OLTEM yields much more accurate results than high-order finite elements with much wider stencils. The increased numerical accuracy of OLTEM leads to an extremely large increase in computational efficiency. Additionally, a new post-processing procedure with the 125-point stencil has been developed for the calculation of the spatial derivatives of the primary function. The post-processing procedure includes the minimization of the local truncation error and the use of the Poisson equation. It is demonstrated that the use of the partial differential equation (PDE) for the 125-point stencils improves the accuracy of the spatial derivatives by 6 orders compared to post-processing without the use of PDE as in existing numerical techniques. At an accuracy of 0.1% for the spatial derivatives, OLTEM reduces the number of degrees of freedom by 900 - 4∙10 6 times compared to quadratic finite elements. The developed post-processing procedure can be easily extended to unstructured meshes and can be independently used with existing post-processing techniques (e.g., with finite elements).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

MECHANICAL SHOCK AND VIBRATION ANALYSIS OF SPENT NUCLEAR FUEL CARRIED BY THE ATLAS RAILCAR

Researchers at Pacific Northwest National Laboratory have completed a structural-dynamic analysis of spent nuclear fuel subjected to the mechanical shock and vibration environment that is anticipated during normal conditions of transport in casks carried by the Atlas railcar. The Atlas railcar is a new railcar design that is being developed specifically for the purpose of carrying spent nuclear fuel casks. The analysis used best-estimate railcar dynamics models of the Atlas railcar and considered 17 different spent nuclear fuel transportation cask systems, representing the current fleet of cask options. This work used NUCARS, a specialized railcar dynamics explicit finite element code to calculate railcar dynamic response to prescribed speeds and track configurations. The railcar dynamics models provided cask transient motion for a wide range of speeds and track conditions, generating a relatively large database of potential cask motion. All of the cask motion transients were then applied as loading conditions to LS-DYNA structural-dynamic models of a single fuel rod. The analyses predict that the Equipos Nucleares S.A./U.S. Department of Energy (ENSA/DOE) multimodal transportation test of 2017 provided a relatively stronger vibration environment than is expected from the Atlas railcar. This paper describes the analysis methods, the analysis results, and compares the results of the Atlas transportation analysis to the test results and analyses of the ENSA/DOE multimodal transportation test of 2017.

Klymyshyn, Nicholas A.↗
DOE OSTI2019

Comparing Treatments of Weak Reactions with Nuclei in Simulations of Core-collapse Supernovae

We perform an extensive study of the influence of nuclear weak interactions on core-collapse supernovae, paying particular attention to consistency between nuclear abundances in the equation of state (EOS) and nuclear weak interactions. We compute properties of uniform matter based on the variational method. For inhomogeneous nuclear matter, we take a full ensemble of nuclei into account with various finite-density and thermal effects and directly use the nuclear abundances to compute nuclear weak interaction rates. To quantify the impact of a consistent treatment of nuclear abundances on CCSN dynamics, we carry out spherically symmetric CCSN simulations with full Boltzmann neutrino transport, systematically changing the treatment of weak interactions, EOSs, and progenitor models. We find that the inconsistent treatment of nuclear abundances between the EOS and weak interaction rates weakens the EOS dependence of both the dynamics and neutrino signals. We also test the validity of two artificial prescriptions for weak interactions of light nuclei and find that both prescriptions affect the dynamics. Furthermore, there are differences in neutrino luminosities by ~10% and in average neutrino energies by 0.25–1 MeV from those of the fiducial model. We also find that the neutronization burst neutrino signal depends on the progenitor more strongly than on the EOS, preventing a detection of this signal from constraining the EOS.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Mechanical Properties of Niobium Cavities

The mechanical stability of bulk Nb cavity is an important aspect to be considered in relation to cavity material, geometry and treatments. Mechanical properties of Nb are typically obtained from uniaxial tensile tests of small samples. In this contribution we report the results of measurements of the resonant frequency and local strain along the contour of single-cell cavities made of ingot and fine-grain Nb of different purity subjected to increasing uniform differential pressure, up to 6 atm. Measurements have been done on cavities subjected to different heat treatments. Good agreement between finite element analysis simulations and experimental data in the elastic regime was obtained with a single set of values of Young’s modulus and Poisson’s ratio. The experimental results indicate that the yield strength of medium-purity ingot Nb cavities is higher than that of fine-grain, high-purity Nb.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extension of the high-resolution thermal-hydraulics code ESCOT to hexagonal core geometries for multi-physics calculations

The extension of the capabilities of the pin-level nuclear reactor core thermal-hydraulics (T/H) code ESCOT to analyze hexagonal fueled cores and its performance are presented. ESCOT is an accurate yet fast core thermal-hydraulics solution aiming at high-fidelity and high-resolution multi-physics core analysis in the framework of massively parallel computing platforms. Its algorithm solution is based on the four-equation drift-flux model for two-phase calculations, these are numerically solved by applying the Finite Volume Method (FVM) and the Semi-Implicit Method for Pressure-Linked Equation (SIMPLE)-like algorithm in a staggered grid system. Constitutive models such as turbulent mixing, pressure drop, and vapor generation are employed to simulate key phenomena in subchannel-scale analysis. ESCOT is parallelized by a double (radial and axial) domain decomposition that enables its highly parallelized execution. The coupling of the code with the neutronics whole core solver for hexagonal geometries nTRACER is described. The newly implemented ESCOT features are validated by comparing single assembly and full core steady state nTRACER-ESCOT solutions with nTRACER standalone internal one-dimensional T/H solver results. The validation problems are based on the VVER 440 and VVER 1000 cores. ESCOT results show differences within an acceptable range with respect to the simple 1D nTRACER built-in solver. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗