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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Magnetic Field Effects on Transport Through a Strongly Correlated Dot Coupled to Luttinger Leads

The effects of the magnetic field and intralead electron interaction on the transport have been investigated in the Kondo regime by means of the nonequilibrium Green functions with the equation of motion method. The numerical results show that for weak intralead interaction, in addition to the Kondo dip zero bias, the differential conductance shows two peaks separated from the origin by the Zeeman energy. When the intralead interaction becomes moderately strong, the Zeeman splitting peaks turn into Zeeman splitting dips. With the further increase in the intralead interaction, all the dips disappear and the differential conductance is characterized by a power law scaling in bias voltage in the limit of the strong intralead interaction. Our results are valuable for analyzing transport in carbon nanotubes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

A Segregated Approach for Modeling the Electrochemistry in the 3-D Microstructure of Li-Ion Batteries and Its Acceleration Using Block Preconditioners

Abstract Battery performance is strongly correlated with electrode microstructure. Electrode materials for lithium-ion batteries have complex microstructure geometries that require millions of degrees of freedom to solve the electrochemical system at the microstructure scale. A fast-iterative solver with an appropriate preconditioner is then required to simulate large representative volume in a reasonable time. In this work, a finite element electrochemical model is developed to resolve the concentration and potential within the electrode active materials and the electrolyte domains at the microstructure scale, with an emphasis on numerical stability and scaling performances. The block Gauss-Seidel (BGS) numerical method is implemented because the system of equations within the electrodes is coupled only through the nonlinear Butler–Volmer equation, which governs the electrochemical reaction at the interface between the domains. The best solution strategy found in this work consists of splitting the system into two blocks—one for the concentration and one for the potential field—and then performing block generalized minimal residual preconditioned with algebraic multigrid, using the FEniCS and the Portable, Extensible Toolkit for Scientific Computation libraries. Significant improvements in terms of time to solution (six times faster) and memory usage (halving) are achieved compared with the MUltifrontal Massively Parallel sparse direct Solver. Additionally, BGS experiences decent strong parallel scaling within the electrode domains. Last, the system of equations is modified to specifically address numerical instability induced by electrolyte depletion, which is particularly valuable for simulating fast-charge scenarios relevant for automotive application.

25 ENERGY STORAGE↗
DOE OSTI2025

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗
NASA NTRS1987

Improved algorithms for circulation-control airfoils in transonic flow

A zonal model for aerodynamic analysis of two-dimensional transonic circulation control airfoils has been developed. The present approach combines a transonic full potential method for the global flow field and an integral boundary layer method for regions of the airfoil excluding the wall jet with a parabolized Navier-Stokes code for resolving the wall jet region beyond the slot. Existing methods suffer from two deficiencies: the insensitivity of the calculation to small changes in the Coanda surface geometry; and the inability to predict the shock structure of the underexpanded supersonic wall jets. The present wall jet procedure involves a pressure-split approach in the streamwise sense to enable noniterative solution of the coupled continuity and normal momentum equations for increased surface sensitivity and allows for expansion of applications to sonic slot exit conditions. Encouraging results are obtained in comparison with experimental data for two circulation airfoils with subsonic wall jets.

Dvorak, Frank A.↗
NASA NTRS1992

Aerodynamics of loaded cascades in subsonic flows subject to unsteady three-dimensional vortical disturbances

A highly efficient numerical method is developed for three-dimensional, periodic, vortical flows around a cascade of loaded airfoils. The method linearizes Euler's equations about the mean flow of the cascade and thus fully accounts for the effects of distortion of the vortical disturbances as they propogate and interact with the cascade mean flow. The numerical scheme is based on splitting the unsteady velocity into vortical and potential parts. The latter is governed by a non-constant coefficient inhomogeneous convective wave equation. A new and computationally suitable out-flow conditions are derived and avoid the difficulties associated with the singular velocity downstream. Solutions were obtained in the frequency domain by using a body-fitted coordinate system. Results are presented to demonstrate the effects of the out-flow boundary conditions, cascade spacing, mean blade loading and gust upstream conditions on the aerodynamics response and unsteady pressure field of a cascade.

Fang, J.↗
NASA NTRS2008

Fluid control structures in microfluidic devices

Methods and apparatus for implementing microfluidic analysis devices are provided. A monolithic elastomer membrane associated with an integrated pneumatic manifold allows the placement and actuation of a variety of fluid control structures, such as structures for pumping, isolating, mixing, routing, merging, splitting, preparing, and storing volumes of fluid. The fluid control structures can be used to implement a variety of sample introduction, preparation, processing, and storage techniques.

Mathies, Richard A.↗
NASA NTRSDate not supplied

Testing of ACC-6 Carbon-Carbon at High Strain Rates and High Temperatures

Some materials, such as steel, titanium, and tungsten, have a yield stress that depends on the strain rate, and actually are stronger at high rates of load or deformation. The increase in strength is relevant; and if not taken into account, the computer models will not match the experimental behavior observed in typical shock loading, ordnance, or ballistic tests. For higher velocity (hypervelocity impacts), an equation of state that accounts for non-linearities and temperature in the pressure-volume relation, may also be needed. This rate-dependent behavior of the strength has also been observed in some composite materials. Southwest Research Institute® (SwRI®) has started an internal research effort to measure and better model the behavior of materials, in particular carbon/carbon composites like ACC-6, at ultra-high temperatures for both static and high rates of deformation. The ultimate objective is to obtain reliable computer models of carbon/carbon material under hypersonic flight conditions, hypervelocity impacts, shock-loading situations such as booster-vehicle separation, and munition operation events. SwRI® has successfully modeled in the past ballistic impact on other composites, namely S-2 glass/epoxy, Kevlar/resin, polyethylene fibers/resin, and carbon fiber composites. This presentation will show test results relevant to the strength properties of the ACC-6 C/C material which were measured at quasistatic, medium, and the moderately high strain rates (~103 s—1) achievable in a conventional Split Hopkinson bar apparatus. Some of the tests were performed at both high-rates and high temperatures typical of hypersonic flight, something that, to the authors’ knowledge, has never been published in the past for this particular material. The test method will be presented, as well as the comparison of the stress-strain curves for the different temperatures and strain-rates of interest. A discussion of how the results can be used in the typical hydrocodes of interest will be included.

carbon/carbon↗
NASA NTRS2013

Method and Apparatus for Accurately Calibrating a Spectrometer

A calibration assembly for a spectrometer is provided. The assembly includes a spectrometer having n detector elements, where each detector element is assigned a predetermined wavelength value. A first source emitting first radiation is used to calibrate the spectrometer. A device is placed in the path of the first radiation to split the first radiation into a first beam and a second beam. The assembly is configured so that one of the first and second beams travels a path-difference distance longer than the other of the first and second beams. An output signal is generated by the spectrometer when the first and second beams enter the spectrometer. The assembly includes a controller operable for processing the output signal and adapted to calculate correction factors for the respective predetermined wavelength values assigned to each detector element.

Youngquist, Robert C.↗
DOE OSTI2018

The Uniform Methods Project: Methods for Determining Energy Efficiency Savings for Specific Measures: January 2012 - September 2016

This is the complete set of Uniform Methods Project protocols for determining energy efficiency savings for specific measures, all within one report. The report includes the following chapters: Chapter 1: Introduction. Chapter 2: Commercial and Industrial Lighting Evaluation Protocol. Chapter 3: Commercial and Industrial Lighting Controls Evaluation Protocol. Chapter 4: Small Commercial and Residential Unitary and Split System HVAC Cooling Equipment-Efficiency Upgrade Evaluation Protocol. Chapter 5: Residential Furnaces and Boilers Evaluation Protocol. Chapter 6: Residential Lighting Evaluation Protocol. Chapter 7: Refrigerator Recycling Evaluation Protocol. Chapter 8: Whole-Building Retrofit with Consumption Data Analysis Evaluation Protocol. Chapter 9: Metering Cross-Cutting Protocol. Chapter 10: Peak Demand and Time-Differentiated Energy Savings Cross-Cutting Protocol. Chapter 11: Sample Design Cross-Cutting Protocol. Chapter 12: Survey Design and Implementation for Estimating Gross Savings Cross-Cutting Protocol. Chapter 13: Assessing Persistence and Other Evaluation Issues Cross-Cutting Protocol. Chapter 14: Chiller Evaluation Protocol. Chapter 15: Commercial New Construction Evaluation Protocol. Chapter 16: Retrocommissioning Evaluation Protocol. Chapter 17: Residential Behavior Evaluation Protocol. Chapter 18: Variable Frequency Drive Evaluation Protocol. Chapter 19: HVAC Controls (DDC/EMS/BAS) Evaluation Protocol. Chapter 20: Data. Center IT Efficiency Measures Evaluation Protocol. Chapter 21: Estimating Net Savings - Common Practices. Chapter 22: Compressed Air Evaluation Protocol. Chapter 23: Combined Heat and Power Evaluation Protocol. Chapter 24: Strategic Energy Management (SEM) Evaluation Protocol

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Stochastic projective splitting

Here, we present a new, stochastic variant of the projective splitting (PS) family of algorithms for inclusion problems involving the sum of any finite number of maximal monotone operators. This new variant uses a stochastic oracle to evaluate one of the operators, which is assumed to be Lipschitz continuous, and (deterministic) resolvents to process the remaining operators. Our proposal is the first version of PS with such stochastic capabilities. We envision the primary application being machine learning (ML) problems, with the method’s stochastic features facilitating “mini-batch” sampling of datasets. Since it uses a monotone operator formulation, the method can handle not only Lipschitz-smooth loss minimization, but also min–max and noncooperative game formulations, with better convergence properties than the gradient descent-ascent methods commonly applied in such settings. The proposed method can handle any number of constraints and nonsmooth regularizers via projection and proximal operators. We prove almost-sure convergence of the iterates to a solution and a convergence rate result for the expected residual, and close with numerical experiments on a distributionally robust sparse logistic regression problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

ν-point energy correletors with F AST EEC: Small-x physics from LHC jets

In recent years, energy correlators have emerged as a powerful tool for studying jet substructure, with promising applications such as probing the hadronization transition, analyzing the quark-gluon plasma, and improving the precision of top quark mass measurements. The projected N-point correlator measures correlations between N final-state particles by tracking the largest separation between them, showing a scaling behavior related to DGLAP splitting functions. These correlators can be analytically continued in N, commonly referred to as ν-correlators, allowing access to non-integer moments of the splitting functions. Of particular interest is the ν → 0 limit, where the small momentum fraction behavior of the splitting functions requires resummation. Originally, the computational complexity of evaluating ν-correlators for M particles scaled as 2 2M , making it impractical for real-world analyses. However, by using recursion, we reduce this to M 2M , and through the FastEEC method of dynamically resolving subjets, M is replaced by the number of subjets. This breakthrough enables, for the first time, the computation of ν-correlators for LHC data. In practice, limiting the number of subjets to 16 is sufficient to achieve percent-level precision, which we validate using known integer-ν results and convergence tests for non-integer ν. We have implemented this in an update to FastEEC and conducted an initial study of power-law scaling in the perturbative regime as a function of ν, using CMS Open Data on jets. The results agree with DGLAP evolution, except at small ν, where the anomalous dimension saturates to a value that matches the BFKL anomalous dimension.

Energy correlators↗
DOE OSTI2023

Developing Methods to Assess Changes in Mechanical Properties of Shale Modified by Engineered Mineral Precipitation

Fractures in subsurface shale formations serve multiple purposes, for example, in the recovery of resources in hydraulic fracturing or as potential harmful leakage passages through caprocks that may contribute undesired fluids to the atmosphere or functional groundwater aquifers. A proposed method to seal or influence fracture properties is Ureolysis-Induced Calcium Carbonate Precipitation (UICP), a bio-mineralization technology driven by the enzymatic hydrolysis of urea, resulting in the formation of calcium carbonate. Sporosarcina pasteurii is a common microbe used as the source of the urease enzyme that catalyzes the chemical reaction. The resulting calcium carbonate can bridge the gaps in fractured shale and reduce fluid flow through fractures. However, there is little information on how this process affects the mechanical properties of the resulting biomineralized shale. This study represents the first step toward determining the influence of UICP treatment on shale material and its subsequent mechanical strength properties. This methods development study aims to determine the effect that temperature has on the tensile strength of intact, unfractured shale cores (2.54 cm (1 in) diameter, 5.08 cm (2 in) long). Tensile strength was determined indirectly using a modified Brazilian test where the splitting tensile strength is attained by applying a compressive load onto the core. Shale cores from Eagle Ford and Wolfcamp formations were tested at both room temperature and 60°C to determine if increased temperature influences the tensile strength of the rock. This data will help to assess the necessity of testing biomineralized cores at temperature. Though 60°C may not mimic subsurface temperatures of the shales used in this study, it was chosen due to limitations of the UICP process while still approaching temperatures of shale formations. This project aims to evaluate what effect temperature has on the mechanical properties of intact shale cores so that engineered or natural rock fractures that are sealed by biomineralization can be better understood.

Bedey, Kayla↗
DOE OSTI2024

Unraveling Electronic and Vibrational Coherences Following a Charge Transfer Process in a Photosystem II Reaction Center

A reaction center is a unique biological system that performs the initial charge separation within a Photosystem II (PSII) multiunit enzyme, which eventually drives the catalytic water-splitting in plants and algae. The possible role of quantum coherences coinciding with the energy and charge transfer processes in PSII reaction center is one of the active areas of research. Here, we study these quantum coherences by using a numerically exact method on an excitonic dimer model, including linear vibronic coupling and employing optimal parameters from experimental two-dimensional coherent spectroscopic measurements. This enables us to precisely capture the excitonic interaction between pigments and the dissipation of the energy from electronic and charge-transfer (CT) states to the protein environment. We employ the time nonlocal (TNL) quantum master equation to calculate the population dynamics, which yields numerically reliable results. The calculated results show that, due to the strong dissipation, the lifetime of electronic coherence is too short to have direct participation in the charge transfer processes. However, there are long-lived vibrational coherences present in the system at frequencies close to the excitionic energy gap. These are strongly coupled with the electronic coherences, which makes the detection of the electronic coherences with conventional techniques very challenging. Additionally, we unravel the strong excitonic interaction of radical pair (PD1 and PD2) in the reaction center, which results in a long-lived electronic coherence of >100 fs, even at room temperature. Our work provide important physical insight to the charge separation process in PSII reaction center, which may be helpful for better understanding of photophysical processes in other natural and artificial light-harvesting systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1979

A split finite element algorithm for the compressible Navier-Stokes equations

An accurate and efficient numerical solution algorithm is established for solution of the high Reynolds number limit of the Navier-Stokes equations governing the multidimensional flow of a compressible essentially inviscid fluid. Finite element interpolation theory is used within a dissipative formulation established using Galerkin criteria within the Method of Weighted Residuals. An implicit iterative solution algorithm is developed, employing tensor product bases within a fractional steps integration procedure, that significantly enhances solution economy concurrent with sharply reduced computer hardware demands. The algorithm is evaluated for resolution of steep field gradients and coarse grid accuracy using both linear and quadratic tensor product interpolation bases. Numerical solutions for linear and nonlinear, one, two and three dimensional examples confirm and extend the linearized theoretical analyses, and results are compared to competitive finite difference derived algorithms.

Baker, A. J.↗
NASA NTRS1985

Computing with high-resolution upwind schemes for hyperbolic equations

Computational aspects of modern high-resolution upwind finite-difference schemes for hyperbolic systems of conservation laws are examined. An operational unification is demonstrated for constructing a wide class of flux-difference-split and flux-split schemes based on the design principles underlying total variation diminishing (TVD) schemes. Consideration is also given to TVD scheme design by preprocessing, the extension of preprocessing and postprocessing approaches to general control volumes, the removal of expansion shocks and 'glitches', relaxation methods for implicit TVD schemes, and a new family of high-accuracy TVD schemes.

Chakravarthy, S. R.↗
NASA NTRS1990

Development of a linearized unsteady aerodynamic analysis for cascade gust response predictions

A method for predicting the unsteady aerodynamic response of a cascade of airfoils to entropic, vortical, and acoustic gust excitations is being developed. Here, the unsteady flow is regarded as a small perturbation of a nonuniform isentropic and irrotational steady background flow. A splitting technique is used to decompose the linearized unsteady velocity into rotational and irrotational parts leading to equations for the complex amplitudes of the linearized unsteady entropy, rotational velocity, and velocity potential that are coupled only sequentially. The entropic and rotational velocity fluctuations are described by transport equations for which closed-form solutions in terms of the mean-flow drift and stream functions can be determined. The potential fluctuation is described by an inhomogeneous convected wave equation in which the source term depends on the rotational velocity field, and is determined using finite-difference procedures. The analytical and numerical techniques used to determine the linearized unsteady flow are outlined. Results are presented to indicate the status of the solution procedure and to demonstrate the impact of blade geometry and mean blade loading on the aerodynamic response of cascades to vortical gust excitations. The analysis described herein leads to very efficient predictions of cascade unsteady aerodynamic response phenomena making it useful for turbomachinery aeroelastic and aeroacoustic design applications.

Verdon, Joseph M.↗
NASA NTRS1993

Three-dimensional unstructured grid Euler method applied to turbine blades

Flow through a turbine annular cascade is calculated using a three-dimensional Euler method based on unstructured tetrahedral meshes. The equations are integrated in time using an explicit Runge-Kutta time-stepping scheme. The inviscid flux terms are discretized using a cell-centered finite-volume formulation with upwind flux-difference splitting. The tetrahedral meshes around the turbine blade are generated using an advancing-front technique with forced geometric periodicity between the blades. Good agreement is obtained between the present calculation and the experiment for both surface pressure distribution and flow behavior in the passage between the blades, demonstrating the capability of the present methodology for turbomachinery flow applications.

Kwon, Oh J.↗
NASA NTRS1996

Methodology for Sensitivity Analysis, Approximate Analysis, and Design Optimization in CFD for Multidisciplinary Applications

An incremental iterative formulation together with the well-known spatially split approximate-factorization algorithm, is presented for solving the large, sparse systems of linear equations that are associated with aerodynamic sensitivity analysis. This formulation is also known as the 'delta' or 'correction' form. For the smaller two dimensional problems, a direct method can be applied to solve these linear equations in either the standard or the incremental form, in which case the two are equivalent. However, iterative methods are needed for larger two-dimensional and three dimensional applications because direct methods require more computer memory than is currently available. Iterative methods for solving these equations in the standard form are generally unsatisfactory due to an ill-conditioned coefficient matrix; this problem is overcome when these equations are cast in the incremental form. The methodology is successfully implemented and tested using an upwind cell-centered finite-volume formulation applied in two dimensions to the thin-layer Navier-Stokes equations for external flow over an airfoil. In three dimensions this methodology is demonstrated with a marching-solution algorithm for the Euler equations to calculate supersonic flow over the High-Speed Civil Transport configuration (HSCT 24E). The sensitivity derivatives obtained with the incremental iterative method from a marching Euler code are used in a design-improvement study of the HSCT configuration that involves thickness. camber, and planform design variables.

Taylor, Arthur C., III↗