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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Multigrid Calculations of a Jet in Crossflow

A series of numerical calculations are made of a jet in crossflow using progressive mesh refinement up to 2.4 million grid points. A solution algorithm that combined the features of a point-coupled solution of the momentum and continuity equations with multigrid acceleration demonstrated efficient convergence of the governing equations. In comparisons with experimental data, some features of the jet flow field were found to be predicted reasonably well, but the results still remain affected by numerical diffusion.

Claus, R. W.↗
DOE OSTI2021

Analysis of the SBP-SAT Stabilization for Finite Element Methods Part II: Entropy Stability

In the hyperbolic research community, there exists the strong belief that a continuous Galerkin scheme is notoriously unstable and additional stabilization terms have to be added to guarantee stability. In the first part of the series, the application of simultaneous approximation terms for linear problems is investigated where the boundary conditions are imposed weakly. By applying this technique, the authors demonstrate that a pure continuous Galerkin scheme is indeed linearly stable if the boundary conditions are imposed in the correct way. In this work, we extend this investigation to the nonlinear case and focus on entropy conservation. Here, by switching to entropy variables, we provide an estimation of the boundary operators also for nonlinear problems, that guarantee conservation. In numerical simulations, we verify our theoretical analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Hydro-mechanical coupled modeling of hydraulic fracturing using the mesh fragmentation technique

The inclusion of special interface elements between standard finite elements is becoming a common technique to model discontinuities in porous media using the finite element method (FEM). Recently, it was proved that high aspect ratio (HAR) elements can reproduce very satisfactorily the main features of behavior observed in a single hydraulically-induced fracture. In this paper, the mesh fragmentation technique (MFT) is proposed to extend the application of HAR elements to simulate more general problems involving the formation of hydraulic fractures in rocks by introducing this type of element in-between the standard FE of a typical mesh. The proposed framework makes use of standard FE techniques. Therefore, it is relatively easy to upgrade an existing FE program for continuous porous media to deal with evolving discontinuities. The proposed approach is verified and validated against available analytical and numerical solutions. The crack patterns predicted by the MFT are also compared with the ones observed in the laboratory. The formation of multiple fractures is also analyzed. In all cases, the proposed technique was able to properly capture the main features of rock behavior subjected to hydraulic fracturing.

58 GEOSCIENCES↗
DOE OSTI2025

Siegert-pseudostate formulation with B-splines

Siegert states (SSs) serve as a useful basis for studying quantum scattering from finite-range potentials. Since they form a discrete instead of continuous set of eigen-solutions, SSs are convenient for performing electronic structure calculations in atoms, molecules, and plasmas. Numerical instabilities may arise, however, in the computation of SSs if the potential vanishes for some extended region, a situation commonly occurring in plasma calculations. Here, in this paper, we identify the cause of these instabilities as the use of non-localized radial basis functions. We thus advocate the use of localized radial basis functions, in particular B-splines, for more robust computations of SSs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Best practices in catalysis: A perspective

Catalysis, from its roots in petrochemical refining and conversion, has emerged as a transdisciplinary field that now encompasses synthesis of materials and molecules that enable applications in energy conversion and storage, environmental remediation, medicine, plastics, and fertilizer production, among numerous others. A handful of disciplines can claim relevance and success over such an extended period of time and continue to claim a preeminent role in defining the state-of-the-art in science and technology. Syncretic and rapid advancements in formulation and spectroscopic characterization of materials and molecules useful as catalysts, high-level density functional and molecular orbital theory calculations, and a strong foundation in concepts of physical chemistry, thermodynamics, and chemical kinetics offer new and abundant opportunities at the present day for addressing the grand challenge of controlling chemical transformations using catalysis. Here, we examine what we have learned of concepts that underpin heterogeneous catalysis but more importantly, how we learned to archive our knowledge in context of a set of best practices and standards that have emerged in the course of our learnings—ones we seek to highlight herein. Our perspective emphasizes concepts in synthesis, characterization, kinetics, and theory, because these four elements combined enable description of molecular acts that happen on surfaces and how fast they occur. In revisiting best practices in heterogeneous catalysis in these sub-fields and in authorship and peer review we aspire to augment clarity, reproducibility, and rigor in the science and practice of catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Manufacturing scalability implications of materials choice in inorganic solid-state batteries

The pursuit of scalable and manufacturable all-solid-state batteries continues to intensify, motivated by the rapidly increasing demand for safe, dense electrical energy storage. Here, we describe the numerous, often conflicting implications of materials choices that have been made in the search for effective mitigations to the interfacial instabilities plaguing solid-state batteries. Specifically, we show that the manufacturing scalability of solid-state batteries can be governed by at least three principal consequences of materials selection: (1) the availability, scaling capacity, and price volatility of the chosen materials’ constituents, (2) the manufacturing processes needed to integrate the chosen materials into full cells, and (3) the cell performance that may be practically achieved with the chosen materials and processes. While each of these factors is, in isolation, a pivotal determinant of manufacturing scalability, we show that consideration and optimization of their collective effects and trade-offs is necessary to more completely chart a scalable pathway to manufacturing.

25 ENERGY STORAGE↗
DOE OSTI2021

Ab Initio Direct Dynamics

The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to model the molecular dynamics. The ever-decreasing cost of computing and continuing advances in computational chemistry software have made it possible to use electronic structure calculations directly in molecular dynamics simulations without first having to construct a fitted PES. In this “on-the-fly” approach, every time the energy and its derivatives are needed for the integration of the equations of motion, they are obtained directly from quantum chemical calculations. This approach started to become practical in the mid-1990s as a result of increased availability of inexpensive computer resources and improved computational chemistry software. The application of direct dynamics calculations has grown rapidly over the last 25 years and would require a lengthy review article. The present Account is limited to some of our contributions to methods development and various applications. To improve the efficiency of direct dynamics calculations, we developed a Hessian-based predictor-corrector algorithm for integrating classical trajectories. Hessian updating made this even more efficient. Furthermore, this approach was also used to improve algorithms for following the steepest descent reaction paths. For larger molecular systems, we developed an extended Lagrangian approach in which the electronic structure is propagated along with the molecular structure. Strong field chemistry is a rapidly growing area, and to improve the accuracy of molecular dynamics in intense laser fields, we included the time-varying electric field in a novel predictor-corrector trajectory integration algorithm. Since intense laser fields can excite and ionize molecules, we extended our studies to include electron dynamics. Specifically, we developed code for time-dependent configuration interaction electron dynamics to simulate strong field ionization by intense laser pulses. Our initial application of ab initio direct dynamics in 1994 was to CH 2 O → H 2 + CO; the calculated vibrational distributions in the products were in very good agreement with experiment. In the intervening years, we have used direct dynamics to explore energy partitioning in various dissociation reactions, unimolecular dissociations yielding three fragments, reactions with branching after the transition state, nonstatistical dynamics of chemically activated molecules, dynamics of molecular fragmentation by intense infrared laser pulses, selective activation of specific dissociation channels by aligned intense infrared laser fields, angular dependence of strong field ionization, and simulation of sequential double ionization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Transport coefficients for magnetic-field evolution in inviscid magnetohydrodynamics

The magnetized resistivity and electrothermal tensors when substituted into the induction equation lead to electrothermal magnetic field generation, resistive magnetic diffusion, and magnetic field advection due to resistivity gradients, temperature gradients and currents. Here, the advection terms driven by temperature gradient and current have cross-field components (perpendicular to both the magnetic field and the driving term) that depend on significantly modified versions of Braginskii’s transport coefficients. The improved fits to Braginskii’s coefficients given by Epperlein and Haines and Ji and Held give physically incorrect results for cross-field advection at small Hall parameters (product of cyclotron frequency and collision time). The errors in Epperlein and Haines’ fits are particularly severe, giving increasing advection velocities below a Hall parameter of one when they should decrease linearly to zero. Epperlein and Haines’ fits can also give erroneous advection terms due to variations in effective atomic number. The only serious error in Braginskii’s fits is an overestimate in advection due to perpendicular resistivity. New fits for the cross-field advection terms are obtained from a direct numerical solution of the Fokker-Planck equation and Ji and Held’s higher order expansion approach that are continuous functions of the effective atomic number.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Automatic Differentiation in MetaPhysicL and Its Applications in MOOSE

Efficient solution via Newton’s method of nonlinear systems of equations requires an accurate representation of the Jacobian, corresponding to the derivatives of the component residual equations with respect to the degrees of freedom. In practice these systems of equations often arise from spatial discretization of partial differential equations used to model physical phenomena. These equations may involve domain motion or material equations that are complex functions of the systems’ degrees of freedom. Computing the Jacobian by hand in these situations is arduous and prone to error. Finite difference approximations of the Jacobian or its action are prone to truncation error, especially in multiphysics settings. Symbolic differentiation packages may be used, but often result in an excessive number of terms in realistic model scenarios. An alternative to symbolic and numerical differentiation is automatic differentiation (AD), which propagates derivatives with every elementary operation of a computer program, corresponding to continual application of the chain rule. Automatic differentiation offers the guarantee of an exact Jacobian at a relatively small overhead cost. In this work, we outline the adoption of AD in the Multiphysics Object Oriented Simulation Environment (MOOSE) via the MetaPhysicL package. We describe the application of MOOSE’s AD capability to several sets of physics that were previously infeasible to model via hand-coded or Jacobian-free simulation techniques, including arbitrary Lagrangian-Eulerian and level-set simulations of laser melt pools, phase-field simulations with free energies provided through neural networks, and metallic nuclear fuel simulations that require inner Newton loop calculation of nonlinear material properties.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Single-particle dynamics of microbunching

The mechanism of steady-state microbunching (SSMB) has been proposed [D. F. Ratner and A. W. Chao, Phys. Rev. Lett. 105, 154801 (2010)] to generate high-power coherent radiation at a high repetition rate or in continuous-wave mode using electron storage rings. In this paper, the related single-particle dynamics are theoretically and numerically studied, and important results are presented. The investigated effects are longitudinal quantum radiation excitation, nonlinear momentum compaction, and linear and nonlinear coupling of the transverse and longitudinal motion. Although this analysis is oriented toward SSMB, some of the analyzed effects are also crucial in cases such as coherent harmonic generation, bunch slicing, bunch compression, free-electron laser beam transport lines, and quasi-isochronous rings, which involve precise longitudinal phase-space manipulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Municipality of Anchorage Household Travel Survey

The 2002 Household Travel Survey for the municipality of Anchorage, Alaska, collected demographic, socioeconomic, and travel information about households and persons (age five and older) on an assigned, 24-hour travel period. The main objective of the study, conducted by NuStats, was to improve the transportation system. 2,035 households were recruited to participate in the study. Of these, 1,293 completed travel logs depicting detailed data on driving habits, such as purpose of the trips, time of the data, and mode of transportation—spanning from April 1, 2002, to May 17, 2002. This dataset is part of the Metropolitan Travel Survey Archive, which includes travel surveys from numerous public agencies across the United States and is archived by the Transportation Secure Data Center to ensure their continued public availability.

1Hz data↗
DOE OSTI2026

2001 Atlanta Household Travel Survey

The 2001 Atlanta Household Travel Survey collected demographic, socioeconomic, and travel information on work and non-work travel behavior for a 48-hour travel period. The study was conducted on behalf of the Atlanta Regional Commission, and it is an essential element in the transportation planning and modeling efforts for the 13-county Atlanta region. The main objective of the study was to produce data that could be used to develop and calibrate travel demand models for use in travel forecasting, land use planning, and air quality planning to improve the transportation system. The second component in the survey was the deployment of an electronic travel diary with person-based GPS and an accelerometer to collect health and activity information. Travel data includes trip generation, trip distribution, and modal choice. The survey recruited a total of 12,184 households to participate in the study. Of these, 8,069 households (66%) completed travel. The 8,069 households, when weighted, represent 21,323 persons, 14,449 vehicles, and 126,127 places visited from April 2001 through April 2002. This dataset is part of the Metropolitan Travel Survey Archive, which includes travel surveys from numerous public agencies across the United States and is archived by the Transportation Secure Data Center to ensure their continued public availability.

1Hz data↗
DOE OSTI2024

Research Reactors Division Infrastructure Investment Plan for the High Flux Isotope Reactor

The High Flux Isotope Reactor (HFIR) is a unique national asset. Operational for nearly 60 years, continued investment into the aging infrastructure is necessary to ensure operation for another 6 decades. Additionally, growing missions require HFIR as well as important upgrades. Consequently, carefully integrated planning is required to ensure that infrastructure investments are timely executed to ensure long-term, reliable operation of HFIR. Concerns about challenges to the operational reliability of HFIR resulted in a recommendation from the 2023 Operations Review by the US Department of Energy (DOE) Office of Basic Energy Sciences that a HFIR management strategy be developed to address the infrastructure needs. This report defines the investment needs, which are evolving as new upgrade efforts are better defined. HFIR is part of the three-source strategy within the Neutron Sciences Directorate (NScD) and contributes to the five strategic science areas outlined in the NScD 10 Year Strategic Science Plan: quantum materials, soft matter, materials and engineering, chemistry, and biosciences. Fundamental to this strategy are three core values: operational excellence, responsible stewardship, and servant leadership. These values guide our mission of safe and reliable operation of the reactor and require a strong and just nuclear safety culture, a solemn respect for responsible care of the facility, good workforce development, robust procedures and processes, an effective communication strategy, world-class asset management, a determined customer focus, and a commitment to protecting the environment, the safety and health of the public and our people, and the quality of work performed within our facility. These principles are all essential to operate HFIR at a world-class level. The Research Reactors Division (RRD) will lead a new era of neutron science and isotope production at HFIR through responsible and purposeful leadership and unwavering support of the science community. The approach outlined in this plan highlights the direction leadership is taking to ensure that HFIR is ready to support the science challenges and national needs of the future and that the United States maintains world leadership in neutron sciences. The plan is in alignment with the DOE’s desire to continue operating HFIR and with the NScD strategic science goals for the future. HFIR is an aging facility with numerous infrastructure challenges and needs. It has an aging workforce in relation to the general population of Oak Ridge National Laboratory (ORNL), with many expected retirements over the next 5–10 years. With an increase in work scope caused by changing national priorities and science goals, several critical hires have been identified. To manage HFIR’s infrastructure needs, a prioritized list of equipment upgrades has been identified along with an analysis of future staffing requirements. A desire to operate HFIR at eight cycles per year will necessarily require some significant changes to procedures and processes currently in place as well as targeted staffing additions. Many of the equipment upgrades identified in this plan will significantly increase the reliability of the plant, thus contributing to the effort to reach the goal of safely operating eight cycles per year. A plan to attain eight-cycle operation is being prepared in parallel with the activities identified in this plan, although the actions identified to satisfy both plans will overlap. This plan identifies new infrastructure needs—for both plant equipment and staffing—thus necessitating formulation of future budget requests to fund the increased work scope and improvement activities. Some activities are currently being scheduled with the expectation that funding will be received. Any delays to funding or reductions of funding from the identified cost estimations will directly and negatively affect the plan’s implementation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS1979

Finite beta effects on the drift-cyclotron instability

The effects of finite plasma beta and strong plasma inhomogeneities on the microinstability resulting from the unstable coupling of ion-cyclotron oscillations and an ion drift wave are examined. A local electromagnetic, kinetic dispersion equation, which takes into account finite orbit modifications of both ions and electrons as well as the effects of strong inhomogeneities on the ions and permits the continuous tracking of the instability from the weak gradient regime to the strong gradient regime, is derived and solved numerically. Finite beta is shown to increase the frequency and reduce the growth rate of the instability, but not completely stabilize it due to electromagnetic effects. When plasma inhomogeneity is sufficiently strong, finite beta reduces the growth rate of the large k sub y band of a given harmonic more than the small k sub y band; however, the most unstable bands remain the same as in the case of zero beta. Implications of these results for the Tandem Mirror Experiment are discussed.

Gladd, N. T.↗
NASA NTRS1983

Propagation of solar disturbances - Theories and models

Recent theoretical developments and construction of several models for the propagation of solar disturbances from the sun and their continuation throughout heliospheric space are discussed. Emphasis centers on physical mechanisms as well as mathematical techniques (i.e., analytical and numerical methods). This outline will lead to a discussion of the state-of-the-art of theoretically based modeling efforts in this area. It is shown that the fundamental theory for the study of propagation of disturbances in heliospheric space is centered around the self-consistent analysis of wave and mass motion within the context of magnetohydrodynamics in which the small scale structures will be modified by kinetic effects. Finally, brief mention is made of some interesting problems for which attention is needed for advancement of the understanding of the physics of large scale propagation of solar disturbances in heliospheric space.

Wu, S. T.↗
NASA NTRS1985

The response of turbulent boundary layers to sudden pertubations

The processes present in a turbulent boundary layer (BL) which experiences a sudden change in the surface roughness are discussed in terms of numerical models in comparison with empirical data. Consideration is limited to flow perturbations which preserve the BL approximation. Generalized continuity, momentum and turbulent energy transport equations are reviewed. The perturbed BL has two regions: one with large velocity gradients and an outer zone with smaller gradients. Expressions are defined for the velocity and temperature profiles and the roughness length after a step change in surface roughness, which causes the disturbance. A pertrurbation could also arise from a heat flux input of a pressure gradient. The effects of the shape of the perturbing step and the presence of several disturbing edges are explored. Finally, it is shown that closure forms and constants for self-preserving flows are worthy of further development because of their demonstrable abilities to describe simple perturbed flows.

Smits, A. J.↗
NASA NTRS1986

Derivation of photochemical information near 1 mbar from ozone and temperature data

An analysis procedure has been developed for derivation of information about the photochemical behavior of ozone near 1 mbar by explicitly accounting for the dynamical transport terms in the continuity equation for perturbations from the zonal mean. The procedure is shown to be valid using data from a numerical transport model and is then applied to LIMS ozone and temperature data, using geostrophic winds to estimate the transport terms. The data study is restricted to March at 2, 1, and 0.7 mbar. Because the temperature deviations are dynamically produced, large temperature deviations are associated with significant ozone transport terms. The anticorrelation between the deviations of ozone and temperature disappears when the transport terms are small. The derived photochemical information is compared to photochemical theory. Although there is overall agreement in the magnitude as well as the latitude, altitude, and time dependencies, discrepancies are suggested which may be related to the long-standing failure of photochemical models to calculate ozone accurately near 1 mbar. The theory suggests that the addition of Cl(x) to the stratosphere will affect the relationship of ozone and temperature at 2 and 1 mbar. Comparison of the photochemical information derived from future ozone and temperature measurements with the results of the present analysis should provide a critical test of the photochemical scheme thought to describe the behavior of odd chlorine in the stratosphere.

Douglass, Anne R.↗
NASA NTRS1988

Fatigue testing and damage development in continuous fiber reinforced metal matrix composites

A general overview of the fatigue behavior of metal matrix composites (MMC) is presented. The first objective is to present experimental procedures and techniques for conducting a meaningful fatigue test to detect and quantify fatigue damage in MMC. These techniques include interpretation of stress-strain responses, acid etching of the matrix, edge replicas of the specimen under load, radiography, and micrographs of the failure surfaces. In addition, the paper will show how stiffness loss in continuous fiber reinforced metal matrix composites can be a useful parameter for detecting fatigue damage initiation and accumulation. Second, numerous examples of how fatigue damage can initiate and grow in various MMC are given. Depending on the relative fatigue behavior of the fiber and matrix, and the interface properties, the failure modes of MMC can be grouped into four categories: (1) matrix dominated, (2) fiber dominated, (3) self-similar damage growth, and (4) fiber/matrix interfacial failures. These four types of damage will be discussed and illustrated by examples with the emphasis on the fatigue of unnotched laminates.

Johnson, W. S.↗