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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 OSTI2016

Elastically-homogeneous lattice models of damage in geomaterials

This paper involves the development of the auxiliary stress approach for producing elastically-homogeneous lattice models of damage in geomaterials. The lattice models are based on random, three-dimensional assemblages of rigid-body-spring elements. Unlike conventional lattice or particle models, the elastic constants of a material (e.g., Young’s modulus and Poisson’s ratio) are represented properly in both global and local senses, without any need for calibration. The proposed approach is demonstrated and validated through analyses of homogeneous and heterogeneous systems under uni- and tri-axial loading conditions. Comparisons are made with analytical solutions and finite element results. Thereafter, the model is used to simulate a series of standard laboratory tests: (a) split-cylinder tests, and (b) uniaxial compressive tests of sedimentary rocks at the Horonobe Underground Research Laboratory in Hokkaido, Japan. Model inputs are based on physical quantities measured in the experiments. Finally, the simulation results agree well with the experimental results in terms of pre-peak stress-strain/displacement responses, strength measurements, and failure patterns.

3D irregular lattice↗
DOE OSTI2025

Tailoring MoS 2 for Small-Molecule Electroreduction: The Role of Metal Doping and Heterostructures

The electrification of chemical transformations central to sustainable fuel production and waste valorization, such as overall water splitting (OWS), hydrogen evolution reaction (HER), and electrochemical reduction of CO 2 (CO 2 R), presents a powerful opportunity to advance carbon-neutral energy technologies. Transition metal dichalcogenides (TMDs), particularly MoS 2 , have emerged as promising electrocatalyst candidates, owing to their abundance, tunable active sites, and defect-rich structures. This review highlights recent progress in leveraging metal doping and heterostructure engineering of MoS 2 to enhance the electrocatalytic activity and selectivity. By compiling insights from experimental studies and density functional theory (DFT) predictions, we examine how defect creation, electronic structure modification, and interface design contribute to improved charge transport and catalytic efficiency. Particular emphasis is placed on rational design principles, synthetic strategies, and operando characterization methods that provide a pathway to understanding and optimizing MoS 2 -based materials. We also discuss the challenges of stability, mechanistic ambiguity, and scaling while outlining opportunities to bridge theory and experiment. Collectively, this review underscores how defect and heterostructure engineering of MoS 2 can accelerate the development of efficient, sustainable electrocatalysts for both fuel generation and waste-to-value generation.

CO2 reduction↗
DOE OSTI2017

In situ evolution of highly dispersed amorphous CoO x clusters for oxygen evolution reaction

Electrocatalytic water splitting is a key technique to produce hydrogen fuels, which can be considered as an efficient strategy to store renewable energy. Oxygen evolution reaction (OER) that occurs at the anode side requires a four-electron transfer under highly oxidizing conditions. OER has a large overpotential and therefore determines the overall efficiency. Certain electrocatalysts can efficiently help to improve the reaction kinetics. Owing to the high cost of precious metals such as Pt, Ru, and Ir, non-precious metal oxide catalysts have been vigorously investigated under alkaline conditions. Herein, we synthesized novel highly dispersed amorphous CoO x for the first time in the form of a cluster favorable to enhance the OER activity using a facile method via the air dielectric barrier discharge (DBD) plasma. Compared with the pristine biopolymer–cobalt complex, the amorphous CoO x cluster exhibits a much higher current density and a lower overpotential for OER, e.g., the overpotential of 290 mV at 10 mA cm -2 and the overpotential of only 350 mV at 300 mA cm -1 . The excellent electrocatalytic OER activity was attributed to the unsaturated catalytic sites on the amorphous CoO x cluster. In addition, we studied the reaction mechanism, and it was observed that pure O 2 DBD plasma could lead to the evolution of crystalline CoO x ; however, the presence of N 2 and O 2 in DBD plasma could ensure the facile evolution of amorphous CoO x clusters. This study provides a new strategy, therefore, to design amorphous materials for electrocatalysis and beyond.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2016

Control of secondary electrons from ion beam impact using a positive potential electrode

Secondary electrons emitted when an ion beam impacts a detector can amplify the ion beam signal, but also introduce errors if electrons from one detector propagate to another. A potassium ion beam and a detector comprised of ten impact wires, four split-plates, and a pair of biased electrodes were used to demonstrate that a low-voltage, positive electrode can be used to maintain the beneficial amplification effect while greatly reducing the error introduced from the electrons traveling between detector elements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Intra-Grain Local Luminescence Properties of CdSe0.1Te0.9 Thin Films

We report on the local photoluminescence properties of grains and grain boundaries of CdSe 0.1 Te 0.9 thin film deposited by the colossal grain growth method using a wide-field hyperspectral imaging technique. We observed significant variations in the photoluminescence intensity of both individual grains and also that of grain boundaries. Multiple sub-bandgap defect peaks were captured in the luminescence spectra in the energy range 1.2 eV to 1.6 eV. The intensity and peak positions of these sub-gap emissions were slightly different among various grains and at the grain boundaries, revealing intra- and inter-grain variations in these polycrystalline thin films. A recently-developed density-of-states based photoluminescence model was extended to include multiple peaks and was fitted to the data. We observed that at a fixed temperature, the quasi-Fermi level splitting energy and a disordered energy parameter can be extracted locally by use of this model.

data models↗
DOE OSTI2017

Nested Tracking Graphs

Tracking graphs are a well established tool in topological analysis to visualize the evolution of components and their properties over time, i.e., when components appear, disappear, merge, and split. However, tracking graphs are limited to a single level threshold and the graphs may vary substantially even under small changes to the threshold. To examine the evolution of features for varying levels, users have to compare multiple tracking graphs without a direct visual link between them. We propose a novel, interactive, nested graph visualization based on the fact that the tracked superlevel set components for different levels are related to each other through their nesting hierarchy. This approach allows us to set multiple tracking graphs in context to each other and enables users to effectively follow the evolution of components for different levels simultaneously. We show the effectiveness of our approach on datasets from finite pointset methods, computational fluid dynamics, and cosmology simulations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

Study of one-dimensional spectral dynamic equations of the Reynolds stresses in homogeneous anisotropic turbulence: Application to split-spectrum modeling

The CTR numerical data base generated by direct simulation of homogeneous anisotropic turbulence was used to calculate all of the terms in the spectral balance equations for the turbulent Reynolds stresses. The aim in not only to test the main closure assumptions used in the split-spectrum models, but also to try to devise improved hypotheses deduced from the statistical information. Numerical simulations of turbulent flows provide a large amount of data, a thought provoking wealth of information. The main advantage of this type of comparison is that a great variety of flows can be considered, and this is necessary to test closure hypotheses. Moreover various initial conditions can be introduced in the calculation, even if they are not experimentally feasible. All the terms in the spectral equations can be calculated. The limited Reynolds numbers of the simulations and the statistical noise caused by a small sample, particularly at the large scales, causes some difficulty in the interpretation of the results, but the method of approach proved to be a powerful tool for testing and improving spectral closures.

Schiestel, R.↗
NASA NTRS1987

The terminal area simulation system. Volume 1: Theoretical formulation

A three-dimensional numerical cloud model was developed for the general purpose of studying convective phenomena. The model utilizes a time splitting integration procedure in the numerical solution of the compressible nonhydrostatic primitive equations. Turbulence closure is achieved by a conventional first-order diagnostic approximation. Open lateral boundaries are incorporated which minimize wave reflection and which do not induce domain-wide mass trends. Microphysical processes are governed by prognostic equations for potential temperature water vapor, cloud droplets, ice crystals, rain, snow, and hail. Microphysical interactions are computed by numerous Orville-type parameterizations. A diagnostic surface boundary layer is parameterized assuming Monin-Obukhov similarity theory. The governing equation set is approximated on a staggered three-dimensional grid with quadratic-conservative central space differencing. Time differencing is approximated by the second-order Adams-Bashforth method. The vertical grid spacing may be either linear or stretched. The model domain may translate along with a convective cell, even at variable speeds.

Proctor, F. H.↗
NASA NTRS2000

Progress in the Development of a Class of Efficient Low Dissipative High Order Shock-capturing Methods

In a series of papers, Olsson (1994, 1995), Olsson & Oliger (1994), Strand (1994), Gerritsen Olsson (1996), Yee et al. (1999a,b, 2000) and Sandham & Yee (2000), the issue of nonlinear stability of the compressible Euler and Navier-Stokes Equations, including physical boundaries, and the corresponding development of the discrete analogue of nonlinear stable high order schemes, including boundary schemes, were developed, extended and evaluated for various fluid flows. High order here refers to spatial schemes that are essentially fourth-order or higher away from shock and shear regions. The objective of this paper is to give an overview of the progress of the low dissipative high order shock-capturing schemes proposed by Yee et al. (1999a,b, 2000). This class of schemes consists of simple non-dissipative high order compact or non-compact central spatial differencings and adaptive nonlinear numerical dissipation operators to minimize the use of numerical dissipation. The amount of numerical dissipation is further minimized by applying the scheme to the entropy splitting form of the inviscid flux derivatives, and by rewriting the viscous terms to minimize odd-even decoupling before the application of the central scheme (Sandham & Yee). The efficiency and accuracy of these scheme are compared with spectral, TVD and fifth- order WENO schemes. A new approach of Sjogreen & Yee (2000) utilizing non-orthogonal multi-resolution wavelet basis functions as sensors to dynamically determine the appropriate amount of numerical dissipation to be added to the non-dissipative high order spatial scheme at each grid point will be discussed. Numerical experiments of long time integration of smooth flows, shock-turbulence interactions, direct numerical simulations of a 3-D compressible turbulent plane channel flow, and various mixing layer problems indicate that these schemes are especially suitable for practical complex problems in nonlinear aeroacoustics, rotorcraft dynamics, direct numerical simulation or large eddy simulation of compressible turbulent flows at various speeds including high-speed shock-turbulence interactions, and general long time wave propagation problems. These schemes, including entropy splitting, have also been extended to freestream preserving schemes on curvilinear moving grids for a thermally perfect gas (Vinokur & Yee 2000).

Yee, H. C.↗
DOE OSTI2021

Enhanced relaxed physical factorization preconditioner for coupled poromechanics

The relaxed physical factorization (RPF) preconditioner is a recent algorithm allowing for the efficient and robust solution to the block linear systems arising from the three-field displacement-velocity-pressure formulation of coupled poromechanics. For its application, however, it is necessary to invert blocks with the algebraic form C^ = (C + βFF T ), where C is a symmetric positive definite matrix, FF T a rank-deficient term, and β a real non-negative coefficient. The inversion of C^, performed in an inexact way, can become unstable for large values of β, as it usually occurs at some stages of a full poromechanical simulation. In this work, we propose a family of algebraic techniques to stabilize the inexact solve with C^. This strategy can prove useful in other problems as well where such an issue might arise, such as augmented Lagrangian preconditioning techniques for Navier-Stokes or incompressible elasticity. First, we introduce an iterative scheme obtained by a natural splitting of matrix C^. Second, we develop a technique based on the use of a proper projection operator annihilating the near-kernel modes of C^. Both approaches give rise to a novel class of preconditioners denoted as Enhanced RPF (ERPF). Furthermore, effectiveness and robustness of the proposed algorithms are demonstrated in both theoretical benchmarks and real-world large-size applications, outperforming the native RPF preconditioner.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Direct Mapping of Band Positions in Doped and Undoped Hematite during Photoelectrochemical Water Splitting

Photoelectrochemical water splitting is a promising pathway for the direct conversion of renewable solar energy to easy to store and use chemical energy. The performance of a photoelectrochemical device is determined in large part by the heterogeneous interface between the photoanode and the electrolyte, which we here characterize directly under operating conditions using interface-specific probes. Utilizing X-ray photoelectron spectroscopy as a noncontact probe of local electrical potentials, we demonstrate direct measurements of the band alignment at the semiconductor/electrolyte interface of an operating hematite/KOH photoelectrochemical cell as a function of solar illumination, applied potential, and doping. Here, we provide evidence for the absence of in-gap states in this system, which is contrary to previous measurements using indirect methods, and give a comprehensive description of shifts in the band positions and limiting processes during the photoelectrochemical reaction.

14 SOLAR ENERGY↗
DOE OSTI2020

Performance of an atomic mean-field spin–orbit approach within exact two-component theory for perturbative treatment of spin–orbit coupling

The paper reports development of an atomic mean-field (AMF) spin–orbit approach within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e), a new relativistic quantum-chemical method for treating spin-orbit coupling in molecules. The effective one-electron spin–orbit integral matrix in the four-component representation is assembled as a direct sum of one-centre spin–orbit integral matrices with the mean-field two-electron contributions evaluated using atomic SFX2C-1e Hartree–Fock density matrices. It is then transformed into two-component representation using analytic SFX2C-1e energy derivative formulation. The resulting two-component spin–orbit integral matrix is by design suitable for use in perturbative calculations of spin–orbit coupling, treating SFX2C-1e wavefunctions as unperturbed states. The accuracy of the present AMF approach has been demonstrated using benchmark calculations of spin–orbit splittings for representative diatomic radicals at the equation-of-motion coupled-cluster singles and doubles level. In conclusion, to demonstrate the applicability and accuracy of the present perturbative spin–orbit scheme in calculations of challenging heavy-element containing systems, a thorough computational investigation of six low-lying electronic states of ThO+ is reported.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

CYCLE MODELING AND OPTIMIZATION OF AN INTEGRALLY GEARED sCO2 COMPANDER

This paper presents the selection of a system configuration and off-design control method for an integrally geared compander based on cycle modeling and optimization. The goal of the cycle modeling was to determine a cycle configuration that would reach an efficiency of 50% at design conditions and to optimize off-design control to maintain high efficiencies. The compander is being developed for use in a concentrated solar power supercritical carbon dioxide power plant with expected turbine inlet temperatures of 705°C and utilizing dry cooling leading to compressor inlet temperature varying between 35°C and 55°C. The compander is unique as it consists of eight turbomachinery stages on four pinions all being driven by a single bull gear. The separate stages offer the opportunity to consider a variety of flow splits and cycle configurations including intercooling and multiple stages of reheat. Cycle modeling was conducted in two stages: on-design and off-design. On-design modeling was simulated with all components operating at their design point. This was used to compare the performance of different cycle configurations and design temperatures. Off-design modeling was then performed to investigate the temperature dependence of the cycle efficiency and power output and to develop a control strategy. Strategies considered and discussed include: turbine bypass, compressor recycle, inlet guide vanes, and inventory control. To determine the best operating conditions for each configuration and control strategy, a genetic algorithm was implemented to optimize the cycle performance across the range of operating temperatures being considered. The final selection of cycle configuration, design temperature and control strategy is also presented.

bennett, jeffrey↗
DOE OSTI2025

A multidimensional approach to quantum state tomography of photoelectron wavepackets

There is a growing interest in reconstructing the density matrix of photoelectron wavepackets, in particular in complex systems where decoherence can be introduced either by a partial measurement of the system or through coupling with a stochastic environment. To this end, several methods to reconstruct the density matrix, quantum state tomography protocols, have been developed and tested on photoelectrons ejected from noble gases following absorption of extreme ultraviolet (XUV) photons from attosecond pulses. It remains a challenge to obtain model-free, single scan protocols that can reconstruct the density matrix with high fidelities. Current methods require extensive measurements or involve complex fitting of the signal. Efficient single-scan reconstructions would be of great help to increase the number of systems that can be studied. We propose a new and more efficient protocol that is able to reconstruct the continuous variable density matrix of a photoelectron in a single time delay scan. It is based on measuring the coherences of a photoelectron created by absorption of an XUV pulse using a broadband infrared (IR) probe that is scanned in time and a narrowband IR reference that is temporally fixed to the XUV pulse. We illustrate its performance for a Fano resonance in He as well as mixed states in Ar arising from spin-orbit splitting. We show that the protocol results in excellent fidelities and near-perfect estimation of the purity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A Flexible Power Method for Solving Infinite Dimensional Tensor Eigenvalue Problems

We propose a flexible power method for computing the leftmost, i.e., algebraically smallest, eigenvalue of an infinite dimensional tensor eigenvalue problem, $H x = \lambda x$, where the infinite dimensional symmetric matrix $H$ exhibits a translational invariant structure. We assume the smallest eigenvalue of $H$ is simple and apply a power iteration of $e^{-H}$ with the eigenvector represented in a compact way as a translational invariant infinite Tensor Ring (iTR). Hence, the infinite dimensional eigenvector can be represented by a finite number of iTR cores of finite rank. In order to implement this power iteration, we use a small parameter $t$ so that the infinite matrix-vector operation $e^{-Ht}x$ can efficiently be approximated by the Lie product formula, also known as Suzuki--Trotter splitting, and we employ a low rank approximation through a truncated singular value decomposition on the iTR cores in order to keep the cost of subsequent power iterations bounded. We also use an efficient way for computing the iTR Rayleigh quotient and introduce a finite size iTR residual which is used to monitor the convergence of the Rayleigh quotient and to modify the timestep $t$. In this paper, we discuss 2 different implementations of the flexible power algorithm and illustrate the automatic timestep adaption approach for several numerical examples.

Beeumen, Roel Van↗
DOE OSTI2022

A Comparison of Infectious Disease Forecasting Methods across Locations, Diseases, and Time

Accurate infectious disease forecasting can inform efforts to prevent outbreaks and mitigate adverse impacts. This study compares the performance of statistical, machine learning (ML), and deep learning (DL) approaches in forecasting infectious disease incidences across different countries and time intervals. We forecasted three diverse diseases: campylobacteriosis, typhoid, and Q-fever, using a wide variety of features (n = 46) from public datasets, e.g., landscape, climate, and socioeconomic factors. We compared autoregressive statistical models to two tree-based ML models (extreme gradient boosted trees [XGB] and random forest [RF]) and two DL models (multi-layer perceptron and encoder–decoder model). The disease models were trained on data from seven different countries at the region-level between 2009–2017. Forecasting performance of all models was assessed using mean absolute error, root mean square error, and Poisson deviance across Australia, Israel, and the United States for the months of January through August of 2018. The overall model results were compared across diseases as well as various data splits, including country, regions with highest and lowest cases, and the forecasted months out (i.e., nowcasting, short-term, and long-term forecasting). Overall, the XGB models performed the best for all diseases and, in general, tree-based ML models performed the best when looking at data splits. There were a few instances where the statistical or DL models had minutely smaller error metrics for specific subsets of typhoid, which is a disease with very low case counts. Feature importance per disease was measured by using four tree-based ML models (i.e., XGB and RF with and without region name as a feature). The most important feature groups included previous case counts, region name, population counts and density, mortality causes of neonatal to under 5 years of age, sanitation factors, and elevation. This study demonstrates the power of ML approaches to incorporate a wide range of factors to forecast various diseases, regardless of location, more accurately than traditional statistical approaches.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Role of Interactions and Correlations on Collective Dynamics of Molecular Motors Along Parallel Filaments

Cytoskeletal motors known as motor proteins are molecules that drive cellular transport along several parallel cytoskeletal filaments and support many biological processes. Experimental evidences suggest that they interact with the nearest molecules of their filament while performing any mechanical work. These interactions modify the microscopic level properties of motor proteins. In this work, a new version of two-channel totally asymmetric simple exclusion process, that incorporates the intra-channel interactions in a thermodynamically consistent way, is proposed. As the existing approaches for multi-channel systems deviate from analyzing the combined effect of inter and intra-channel interactions, a new approach known as modified vertical cluster mean field is developed. The approach along with Monte Carlo simulations successfully encounters some correlations and computes the complex dynamic properties of the system. Role of symmetry of interactions and inter-channel coupling is observed on the phase diagrams, maximal particle current and its corresponding optimal interaction strength. Surprisingly, for all values of coupling rate and most of the interaction splittings, the optimal interaction strength corresponding to maximal current belongs to the case of weak repulsive interactions. Moreover, for weak interaction splittings and with an increase in the coupling rate, the optimal interaction strength tends towards the known experimental results. The effect of coupling as well as interaction energy is also measured for correlations. They are found to be short-range and weaker for repulsive and weak attractive interactions while they are long-range and stronger for large attractions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl 2 and OsOCl 2

The van der Waals oxide dichlorides MOX 2 (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d 1 or d 2 electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl 2 and OsOCl 2 with d 4 electronic configurations. Different from a previous study using VOI 2 with d 1 configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl 2 and OsOCl 2 , the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl 2 (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t 2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl 2 and OsOCl 2 provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗