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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigation of Best-Practices and Computationally Inexpensive Radiative Exchange Models for Discrete Element Method Modeling of Aluminosilicate Particles in Concentrating Solar Power Environments

Chemically inert, aluminosilicate based particles have been investigated as both a thermal transport and sensible energy storage medium for concentrating solar power facilities. These particles will experience a wide range of operating temperatures (300-1000 K) and handling conditions (dense to dilute falling particle curtains, dense granular flows, or dense structures), requiring specially-designed and optimized infrastructures. The relative influence of collisional and frictional interactions between particles varies based on temperature-dependent particulate properties and greatly impacts the bulk, granular flow behavior. These underlying physics are captured using discrete element method modeling tools. However, this modeling method is computationally expensive as each particle position and interaction is tracked during the simulation. These modeling methods are further complicated by introducing temperature-dependent particle properties, high-temperature radiative exchange, and directional irradiation sources experienced by granular flows in concentrating solar power environments. In this study, coupled experimental and numerical slump testing of aluminosilicate particles was performed and computationally efficient radiative exchange models were evaluated to establish best-practices for discrete element method models for concentrating solar power environments. The three particle types investigated included Carbobead HSP 30 /60, Carbobead CP 30/60, and Granusil 4030. Existing modeling limitations and computationally-efficient multi-modal heat transfer models were evaluated using Aspherix®, a commercial discrete element method software. High-temperature (< 1073 K) slump testing of aluminosilicate particles was performed to investigate the deviation between experimentally-observed and numerically-predicted angles of repose introduced by computation-time reduction practices including the relaxation of the particle elastic modulus and coarse-graining. Coarse-graining is used to use a single modeled particle that is representative of a collection of smaller particles, decreasing the computational cost at the expense of geometric accuracy. Additionally, relaxation of the elastic modulus is used to reduce computational time at the expense of an increased, modeled particle overlap. Prior studies have determined that aluminosilicate particles retain a high elastic modulus at high temperatures (< 1073 K), requiring small simulation timesteps to ensure resolved contact forces resemble appropriate solid mechanics. A parametric study was performed to evaluate the influence of computation time improvements on the deviation between experimental and modeled angle of repose across high temperatures < 1073 K. Additionally, numerical case studies were performed on candidate particle systems at varying porosities and temperatures. These studies were performed to investigate the influence of computationally-efficient radiative-exchange modeling methods coupled to Aspherix® on modeled accuracy and computation time. The recently-developed distance-based approximation was evaluated in estimating radiative exchange between particles and participating surfaces located in close proximity. The distance based approximation was developed to use tabulated estimates of the radiative distribution factor between individual particles and surfaces in close proximity (< 40 particle radii). These methods were expanded to the aluminosilicate particles of interest, including the influence of particle size distributions. To capture radiative exchange between particles and surfaces not in close proximity (> 40 particle radii) and to capture the absorption of directional irradiation from concentrating solar resources, a volumetrically-averaged radiative distribution factor was calculated between the modeled granular flow and surfaces using Monte Carlo ray-tracing for participating media. Volume-averaged absorption and scattering coefficients were predicted using a volumetric discretization of the modeled domain with monodisperse approximations based on geometric optics and experimentally-determined scattering phase functions for aluminosilicate particles.

14 SOLAR ENERGY↗
DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗
DOE OSTI2018

Chlorination of Side Chains: A Strategy for Achieving a High Open Circuit Voltage Over 1.0 V in Benzo[1,2-b:4,5-b']dithiophene-Based Non-Fullerene Solar Cells

Here, a benzo[1,2-b:4,5-b']dithiophene-based donor material with chlorine atoms substituted on its side chains, named PBClT, was designed and developed for application in non-fullerene solar cells to enhance the open-circuit voltage ( V oc ) without decreasing charge carrier transfer in the corresponding blend films. The results demonstrated that the chlorinated PBClT polymer was an efficient donor in non-fullerene polymer solar cells (PSCs) and exhibited a blue-shifted absorbance, resulting in more complementary light absorption with non-fullerene acceptors, such as ITIC. In addition, the chlorine substitution decreased the HOMO level of PBClT, and as a result, the V oc of the corresponding solar cell increased dramatically to 1.01 V, which is much higher than that of the non-chlorine analog, PTB7-Th, with a V oc of approximately 0.82 V. The 2D-GIWAX results illustrated that the PBClT/ITIC blend film exhibited a “face-on” orientation, which suggested that the chlorine substituents on the side chains favored π-π stacking in the direction perpendicular to the electron flow in photovoltaic devices. Furthermore, the PBClT/ITIC blend film showed a π-π stacking distance of 3.85 Å, which was very close to that of its non-chlorine analog blend film with a distance of approximately 3.74 Å. Based on this result, the introduction of multiple chlorine atoms on the conjugated side chains not only adjusted the energy level of the low-band-gap polymer through the electron withdrawing ability of the chlorine atoms but also subtly avoided obvious morphological changes that could result from strong steric hindrance in the main chain of the polymers. The PBClT/ITIC-based PSCs exhibited a maximum PCE of 8.46% with a V oc of 1.01 V, which is an increase in the PCE of approximately 22% compared to the PTB7-Th-based device based on our parallel experiments.

14 SOLAR ENERGY↗
DOE OSTI2014

SIGNATURES OF ILLICIT NUCLEAR PROCUREMENT NETWORKS: AN OVERVIEW OF PRELIMINARY APPROACHES AND RESULTS

The illicit trafficking of strategic nuclear commodities (defined here as the goods needed for a covert nuclear program excluding special nuclear materials) poses a significant challenge to the international nuclear nonproliferation community. Export control regulations, both domestically and internationally, seek to inhibit the spread of strategic nuclear commodities by restricting their sale to parties that may use them for nefarious purposes. However, export controls alone are not sufficient for preventing the illicit transfer of strategic nuclear goods. There are two major pitfalls to relying solely on export control regulations for the deterrence of proliferation of strategic goods. First, export control enforcement today relies heavily on the honesty and willingness of participants to adhere to the legal framework already in place. Secondly, current practices focus on the evaluation of single records which allow for the necessary goods to be purchased separately and hidden within the thousands of legitimate commerce transactions that occur each day, disregarding strategic information regarding several purchases. Our research presents two preliminary data-centric approaches for investigating procurement networks of strategic nuclear commodities. Pacific Northwest National Laboratory (PNNL) has been putting significant effort into nonproliferation activities as an institution, both in terms of the classical nuclear material focused approach and in the examination of other strategic goods necessary to implement a nuclear program. In particular, the PNNL Signature Discovery Initiative (SDI) has codified several scientific methodologies for the detection, characterization, and prediction of signatures that are indicative of a phenomenon of interest. The methodologies and tools developed under SDI have already been applied successfully to problems in bio-forensics, cyber security and power grid balancing efforts and they have now made the nonproliferation of strategic goods into a challenge problem for testing their methodology and tools. As a first step towards the detection and characterization of illicit procurement networks, our research examines procurement networks as defined by a system of entities (people or companies) that enter into transactions of specific items with one another. Once we have defined such networks, we are interested in answering questions about the behavior and characterization of such networks. The questions we wish to answer regarding procurement networks are, first, “Can we detect networks within large, noisy datasets?” and second, “To what extent can we compare multiple networks and identify their similarities?” As procurement networks can be naturally viewed as a graph, we have employed several graph analytic tools to aid in these tasks. In particular, Graphscape, an SDI tool, uses a novel method to approximate edit distance, a graph distance measure based on the number of changes needed to transform one graph into another, in order to measure how similar two given graphs are to each other. Given a set of graphs where vertices represent companies and edges represent a shipment from company A to company B, we can calculate an all-for-all comparison of graphs. In this way, we are able to determine which graphs are most similar, and which require more changes to transform one into the other. The set of graphs to be compared can be further specialized to provide more insight, e.g., using different time periods to explore events in a company life cycle.

graph analysis↗
DOE OSTI2020

Efficient Generalized Boundary Detection Using a Sliding Information Distance

In this work, we present a general machine learning algorithm for boundary detection within general signals based on an efficient, accurate, and robust approximation of the universal normalized information distance. Our approach uses an adaptive sliding information distance (SLID) combined with a wavelet-based approach for peak identification to locate the boundaries. Special emphasis is placed on developing an adaptive formulation of SLID to handle general signals with multiple unknown and/or drifting section lengths. Although specialized algorithms may outperform SLID when domain knowledge is available, these algorithms are limited to specific applications and do not generalize. SLID excels in these cases. We demonstrate the versatility and efficacy of SLID on a variety of signal types, including synthetically generated sequences of tokens, binary executables for reverse engineering applications, and time series of seismic events.

42 ENGINEERING↗
DOE OSTI2018

H{sub 2}{sup +}, HeH and H{sub 2}: Approximating potential curves, calculating rovibrational states

Analytic consideration of the Bohr–Oppenheimer (BO) potential curves for diatomic molecules is proposed: accurate analytic interpolation for a potential curve consistent with its rovibrational spectra is found. It is shown that in the BO approximation for four lowest electronic states 1sσ{sub g} and 2pσ{sub u}, 2pπ{sub u} and 3dπ{sub g} of H{sub 2}{sup +}, the ground state X{sup 2}Σ{sup +} of HeH and the two lowest states {sup 1}Σ{sub g}{sup +} and {sup 3}Σ{sub u}{sup +} of H{sub 2}, the potential curves can be analytically interpolated in full range of internuclear distances R with not less than 4–5–6 s.d. Approximation based on matching the Laurant-type expansion at small R and a combination of the multipole expansion with one-instanton type contribution at large distances R is given by two-point Padé approximant. The position of minimum, when exists, is predicted within 1% or better. For the molecular ion H{sub 2}{sup +} in the Lagrange mesh method, the spectra of vibrational, rotational and rovibrational states (ν,L) associated with 1sσ{sub g} and 2pσ{sub u}, 2pπ{sub u} and 3dπ{sub g} potential curves are calculated. In general, it coincides with spectra found via numerical solution of the Schrödinger equation (when available) within six s.d. It is shown that 1sσ{sub g} curve contains 19 vibrational states (ν,0), while 2pσ{sub u} curve contains a single one (0,0) and 2pπ{sub u} state contains 12 vibrational states (ν,0). In general, 1sσ{sub g} electronic curve contains 420 rovibrational states, which increases up to 423 when we are beyond BO approximation. For the state 2pσ{sub u} the total number of rovibrational states (all with ν=0) is equal to 3, within or beyond Bohr–Oppenheimer approximation. As for the state 2pπ{sub u} within the Bohr–Oppenheimer approximation the total number of the rovibrational bound states is equal to 284. The state 3dπ{sub g} is repulsive, no rovibrational state is found. It is confirmed in Lagrange mesh formalism the statement that the ground state potential curve of the heteronuclear molecule HeH does not support rovibrational states. Accurate analytical expression for the potential curves of the hydrogen molecule H{sub 2} for the states {sup 1}Σ{sub g}{sup +} and {sup 3}Σ{sub u}{sup +} is presented. The ground state {sup 1}Σ{sub g}{sup +} contains 15 vibrational states (ν,0),ν=0–14. In general, this state supports 301 rovibrational states. The potential curve of the state {sup 3}Σ{sub u}{sup +} has a shallow minimum: it does not support any rovibrational state, it is repulsive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Twisty-puzzle-inspired approach to Clifford synthesis

The problem of decomposing an arbitrary Clifford element into a sequence of Clifford gates is known as Clifford synthesis. Drawing inspiration from similarities between this and the famous Rubik's cube twisty puzzle, here we develop a machine learning approach for Clifford synthesis based on learning an approximation to the distance to the identity. This approach is probabilistic and computationally intensive. However, when a decomposition is successfully found, it often involves fewer gates than the decomposition methods used in the Qiskit decomposition protocol, which uses a combination of several well-known Clifford decomposition schemes. Additionally, our approach is much more flexible than existing algorithms in that arbitrary gate sets, device topologies, and gate fidelities may be incorporated, thus allowing for the approach to be tailored to a specific device.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Classification of nucleotide sequences by latent semantic analysis

DNA sequences are analyzed using latent semantic analysis. A set of nucleotide sequences is received in which the set has a first number of sequences. A set of basis vectors is determined, in which the set has a second number of basis vectors, the second number being smaller than the first number. Each basis vector represents a specific combination of predetermined nucleotide segments. For each of the nucleotide sequences, an approximate representation of the nucleotide sequence is determined based on a combination of the basis vectors. For each pair of nucleotide sequences, a distance between the pair of nucleotide sequences is determined according the distance between the approximate representation of the pair of nucleotide sequences. The set of nucleotide sequences are classified based on the distances between the pairs of nucleotide sequences.

Sayood, Khalid↗
DOE OSTI2023

Throughput Measurements and Capacity Estimates for Quantum Connections

The throughput of conventional and quantum network connections is an important performance metric, which is typically specified by bits per second (bps) and entangled quntum bits per second (ebps), respectively. It is measured over practical quantum network connections using specialized methods, and estimated using analytical bounds for which extensive theory has been developed. For practical connections, however, these two quantities have often been hard to correlate due to the lack of measurements and estimates derived under well-characterized common conditions. They both differ significantly from the conventional network throughput of TCP which employs buffers and loss recovery mechanisms. We describe a conventional-quantum testbed that enables the comparison of these two quantities both qualitatively and quantitatively. The bps and ebps throughput is measured over fiber connections of lengths over 75 kilometers, which show that the former decreases significantly slower with distance than the latter and in a qualitatively different way. The analytic capacity estimates of ebps are derived using approximations based on light intensity measurements, and they decrease more rapidly with distance than the measured ebps throughput. These results provide qualitative insights into the conventional transport mechanisms based on buffers, and the conditions used in deriving the analytical ebps capacity estimates.

Rao, Nageswara↗
DOE OSTI2015

X-RAY EJECTA KINEMATICS OF THE GALACTIC CORE-COLLAPSE SUPERNOVA REMNANT G292.0+1.8

We report on the results from the analysis of our 114 ks Chandra High Energy Transmision Grating Spectrometer observation of the Galactic core-collapse supernova remnant G292.0+1.8. To probe the three-dimensional structure of the clumpy X-ray emitting ejecta material in this remnant, we measured Doppler shifts in emission lines from metal-rich ejecta knots projected at different radial distances from the expansion center. We estimate radial velocities of ejecta knots in the range of –2300 ≲ v{sub r} ≲ 1400 km s{sup –1}. The distribution of ejecta knots in velocity versus projected-radius space suggests an expanding ejecta shell with a projected angular thickness of ∼90'' (corresponding to ∼3 pc at d = 6 kpc). Based on this geometrical distribution of the ejecta knots, we estimate the location of the reverse shock approximately at the distance of ∼4 pc from the center of the supernova remnant, putting it in close proximity to the outer boundary of the radio pulsar wind nebula. Based on our observed remnant dynamics and the standard explosion energy of 10{sup 51} erg, we estimate the total ejecta mass to be ≲8 M {sub ☉}, and we propose an upper limit of ≲35 M {sub ☉} on the progenitor's mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

An energy-aware multiobjective ant colony algorithm to minimize total completion time and energy cost on a single-machine preemptive scheduling

Energy-aware scheduling in manufacturing operations with time-of-use electricity tariffs is a challenging problem. Sustainable manufacturing is gaining significant momentum: companies are not only improving their product quality, but also optimizing the production processes to improve energy consumption (i.e., minimizing energy cost) in order to manage environmental challenges which contribute to global climate change. The purpose of this paper is to study a preemptive scheduling problem on a single-machine to minimize the total completion time and total energy cost under time-of-use electricity tariffs, which is a mixed-integer multiobjective mathematical programming model. To solve these objectives, we develop several new holistic ant colony optimization algorithms. The proposed model is solved via several methods including weighted sum method (WSM) using CPLEX, and multiobjective ant colony optimization based on a dominance ranking (ACO-DR) or based on a dominance ranking procedure and crowding distance comparison (ACO-DRC) or based on a heuristic approach to obtain an approximate Pareto-front and also provide information on when to start and resume each job for any solution on the Pareto-front. We provide detailed experimental results evaluating the performance of the proposed algorithms. In a case study, we demonstrate how the results of the multiobjective model could be utilized in decision making using the multiobjective optimization on the basis of ratio analysis (MOORA) method. Furthermore, this proposed model and heuristics allows decision makers to operate in challenging-data enabled environments in industrial internet of things ecosystem, and assists in optimizing production planning to improve energy cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE↗
DOE OSTI2023

Distributed approximate minimal Steiner trees with millions of seed vertices on billion-edge graphs

In this report, we present a parallel 2-approximation Steiner minimal tree algorithm and its MPI-based distributed implementation. In place of expensive distance computations between all pairs of seed vertices, the solution we employ exploits a cheaper Voronoi cell computation. Our design leverages asynchronous processing and message prioritization to accelerate convergence of distance computations, and harnesses vertex and edge centric processing to offer fast time-to-solution. We demonstrate scalability and performance using real-world graphs with up to 128 billion edges and 512 compute nodes, and show the ability to find Steiner trees with up to one million seed vertices. Using 12 data instances, we present comparison with the state-of-the-art exact solver, SCIP-Jack, and two sequential 2-approximate algorithms. We empirically show that, on average, the total distance of the Steiner tree identified by our solution is 1.1290 times greater than the Steiner minimal tree – well within the theoretical approximation bound of 2.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The hidden geometry of particle collisions

We establish that many fundamental concepts and techniques in quantum field theory and collider physics can be naturally understood and unified through a simple new geometric language. The idea is to equip the space of collider events with a metric, from which other geometric objects can be rigorously defined. Our analysis is based on the energy mover’s distance, which quantifies the “work” required to rearrange one event into another. This metric, which operates purely at the level of observable energy flow information, allows for a clarified definition of infrared and collinear safety and related concepts. A number of well-known collider observables can be exactly cast as the minimum distance between an event and various manifolds in this space. Jet definitions, such as exclusive cone and sequential recombination algorithms, can be directly derived by finding the closest few-particle approximation to the event. Several area- and constituent-based pileup mitigation strategies are naturally expressed in this formalism as well. Finally, we lift our reasoning to develop a precise distance between theories, which are treated as collections of events weighted by cross sections. In all of these various cases, a better understanding of existing methods in our geometric language suggests interesting new ideas and generalizations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗