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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 OSTI2026

Coherence-Induced Deep Thermalization Transition in Random Permutation Quantum Dynamics

We report a phase transition in the projected ensemble—the collection of postmeasurement wave functions of a local subsystem obtained by measuring its complement. The transition emerges in systems undergoing random permutation dynamics, a type of quantum time evolution wherein computational basis states are shuffled without creating superpositions. It separates a phase exhibiting deep thermalization, where the projected ensemble is distributed over Hilbert space in a maximally entropic fashion (Haar random), from a phase where it is minimally entropic (“classical bit-string ensemble”). Crucially, this deep thermalization transition is invisible to the subsystem’s density matrix, which always exhibits thermalization to infinite temperature across the phase diagram. Through a combination of analytical arguments and numerical simulations, we show that the transition is tuned by the total amount of injected by the input state and the measurement basis, and is exhibited robustly across different microscopic models. Our findings represent a novel form of ergodicity-breaking universality in quantum many-body dynamics, characterized not by a failure of regular thermalization, but rather by a failure of deep thermalization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Polynomial chaos expansions on principal geodesic Grassmannian submanifolds for surrogate modeling and uncertainty quantification

In this work we introduce a manifold learning-based surrogate modeling framework for uncertainty quantification in high-dimensional stochastic systems. Our first goal is to perform data mining on the available simulation data to identify a set of low-dimensional (latent) descriptors that efficiently parameterize the response of the high-dimensional computational model. To this end, we employ Principal Geodesic Analysis on the Grassmann manifold of the response to identify a set of disjoint principal geodesic submanifolds, of possibly different dimension, that captures the variation in the data. Since operations on the Grassmann require the data to be concentrated, we propose an adaptive algorithm based on Riemannian K-means and the minimization of the sample Fréchet variance on the Grassmann manifold to identify “local” principal geodesic submanifolds that represent different system behavior across the parameter space. Polynomial chaos expansion is then used to construct a mapping between the random input parameters and the projection of the response on these local principal geodesic submanifolds. Here, the method is demonstrated on four test cases, a toy-example that involves points on a hypersphere, a Lotka-Volterra dynamical system, a continuous-flow stirred-tank chemical reactor system, and a two-dimensional Rayleigh-Bénard convection problem.

42 ENGINEERING↗
DOE OSTI2021

Investigation of Rocket Effect in BRC 18 using Gaia EDR3

ABSTRACT Bright-rimmed clouds (BRCs) are ideal candidates to study radiation-driven implosion mode of star formation as they are potential sites of triggered star formation, located at the edges of Hii regions, showing evidence of ongoing star formation processes. BRC 18 is located towards the eastern edge of relatively closer (∼400 pc) H ii region excited by λ Ori. We made R-band polarimetric observations of 17 candidate young stellar objects (YSOs) located towards BRC 18 to investigate any preferred orientation of the discs with respect to the ambient magnetic field and the direction of energetic photons from λ Ori. We found that the discs are oriented randomly with respect to the projected magnetic field. Using distances and proper motions from the Gaia EDR3 of the candidate YSOs, we investigated the possible acceleration of BRC 18, away from λ Ori due to the well-known ‘Rocket Effect’, by assuming that both the candidate YSOs and BRC 18 are kinematically coupled. The relative proper motions of the candidate YSOs are found to show a trend of moving away from λ Ori. We computed the offset between the angle of the direction of the ionization front and the relative proper motion of the candidate YSOs and found it to lie close to being parallel to each other. Additionally, we found 12 sources that are co-moving with the known candidate YSOs towards BRC 18. These co-moving sources are most likely to be young and are missed in previous surveys conducted to identify potential YSOs of the region.

Saha, Piyali (ORCID:0000000200281354)↗
DOE OSTI2023

Gamma Spectrometry Code Rodeo for Uranium Enrichment—FY 2022 Report

In the first two quarters of FY22, data acquisition continued at ORNL and LLNL using uranium sources of known enrichments. This was an FY21 task which could not be completed in FY21 because of problems encountered with the ORNL M400 CZT in Q4 of FY21, and the subsequent repairs. The detector was received back from H3D in the first of September 2021 , and the measurements resumed . Measurements using the repaired detector were completed in Q1 of FY22. The spectra were distributed by ORNL to the analyzing labs. Analysis results were received in Q2 of FY2022. The results from the various codes were intercompared and an ANOVA analysis was performed. Random and systematic uncertainties were established for each code. The ANOVA results and discussions were included in a revised version of FY21Annual Report issued in March 2022. A paper was presented at the INMM 2022Annual Conference, with the analysis results from the various isotopic codes, and the ANOVA table with random and systematic uncertainties. The Project Work Plan (PWP) for FY22 included a task to perform field testing of the M400 CZT and the analysis codes using UF 6 cylinder measurements at the Framatome Fuel Fabrication Facility in Richland, WA. PNNL was the lead for the field testing task. PNNL drafted a Field Test Plan, and refined it based on comments received from the team. PNNL coordinated with Framatome facility, the logistics of carrying out the field testing . A collimator and shield made out of TFlex (tungsten impregnated polymer) was designed and professionally manufactured. The collimators were used in the field test measurements. The measurements at Framatome were completed on April 21, 2022. A total of 34 Type 30B cylinders were measured using three M400 detectors (PNNL, LLNL, and ORNL detectors). Measurements using M400 were taken at two locations on the side of each cylinder and from the end-on bottom location. Additionally, HPGe measurements were taken at the end-on location to establish ground truth. Cylinder wall thickness measurements were also made at all three locations. To gain a better understanding of the effect of background from surrounding cylinders, the same five cylinders measured individually in low background locations were measured again in the cylinder storage yards. Due to inclement weather, manufacturer delays, shipping delays, and equipment failure, the measurement campaign spanned twice as long compared to the original timeline. Gamma-ray spectra from M400 and HPGe detectors, along with the cylinder data and photographs were organized and shared with the collaborators for further analysis. Spectra were analyzed by the participating laboratories. FY22 PWP also consists of tasks related to plutonium source measurements, adapting the codes to analyze plutonium spectra, and inter-comparison of the results from various codes. Plutonium spectra are being acquired at LANL, ORNL, and LLNL. LANL, SNL and LLNL are in the process of modifying FRAM, GADRAS, and CZTU, respectively. The plutonium related tasks will be completed in Q2 of FY23.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

A Contextually-Aware Sensitivity Analysis to Guide the Design of Randomized Least Squares Solvers in Applications

Our work on the DOE-sponsored project “A Contextually-Aware Sensitivity Analysis to Guide the Design of Randomized Least Squares Solvers in Applications,” was an effort to address critical challenges in nu merical computing and its applications to optimization. The increasing demand for robust and scalable solutions to large-scale linear algebra problems has highlighted the limitations of traditional approaches, particularly in heterogeneous and extreme-scale computing environments. Randomized Numerical Linear Algebra (RandNLA) offers a promising framework to address these challenges, and this proposal builds on this foundation by introducing innovations in sensitivity analysis and computational adaptability.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Randomized algorithms for accelerating linear algebraic computations

The project supported the development of new methodologies for performing matrix computations that form key building blocks in modern scientific computing, such as low rank approximation of matrices, and efficient representations of global operators that arise in simulations of physical phenomena.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

UQ Toolkit v 2.0

The Uncertainty Quantification (UQ) Toolkit is a software library for the characterizaton and propagation of uncertainties in computational models. For the characterization of uncertainties, Bayesian inference tools are provided to infer uncertain model parameters, as well as Bayesian compressive sensing methods for discovering sparse representations of high-dimensional input-output response surfaces, and also Karhunen-Loève expansions for representing stochastic processes. Uncertain parameters are treated as random variables and represented with Polynomial Chaos expansions (PCEs). The library implements several spectral basis function types (e.g. Hermite basis functions in terms of Gaussian random variables or Legendre basis functions in terms of uniform random variables) that can be used to represent random variables with PCEs. For propagation of uncertainty, tools are provided to propagate PCEs that describe the input uncertainty through the computational model using either intrusive methods (Galerkin projection of equations onto basis functions) or non-intrusive methods (perform deterministic operation at sampled values of the random values and project the obtained results onto basis functions).

Safta, Cosmin↗
DOE OSTI2021

Data-driven Event Identification in the U.S. Power Systems Based on 2D-OLPP and RUSBoosting Trees

Accurate event identification is an essential part of situation awareness ability for power system operators. Therefore, this work proposes an integrated event identification algorithm for power systems. First, to obtain and filter suitable inputs for event identification, an event detection trigger based on the rate of change of frequency (RoCoF) is presented. Then, the wave arrival time difference-based triangulation method considering the anisotropy of wave propagation speed is utilized to estimate the location of the detected event. Next, the two-dimensional orthogonal locality preserving projection (2D-OLPP)-based method, which is suitable for multiple types of measured data, is employed to achieve higher effectiveness in extracting the event features compared with traditional one-dimensional projection and principle component analysis (PCA). Finally, the random undersampling boosted (RUSBoosted) trees-based classifier, which can mitigate the data sample imbalance issue, is utilized to identify the type of the detected event. Furthermore, the proposed approach is demonstrated using the actual measurement data of U.S. power systems from FNET/GridEye. Comparison results show that the proposed event identification algorithm can achieve better performance than existing approaches.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Earth microbial co-occurrence network reveals interconnection pattern across microbiomes

Microbial interactions shape the structure and function of microbial communities; microbial association networks in specic environments have been widely developed to explore these complex systems, but their wired pattern across microbiomes in various environments at the global scale remains unexplored. Here we have inferred an Earth microbial association network from a communal catalogue with 23,595 samples and 12,646 exact sequence variants from 14 environments in the Earth Microbiome Project dataset. Results: This non-random scale-free Earth microbial association network consisted of 8 taxonomy distinct modules linked with dierent environments, which featured environment specic microbial associations. Dierent topological features of subnetworks inferred from datasets trimmed into uniform size indicate distinct association patterns in the microbiomes of various environments. The proportions of specialist edges, which ranged from 43.0% to 65.7%, highlight that environmental specic microbial associations are essential features of microbiomes in various environments. Based on edge-overlap similarity, the microbiomes of various environments were clustered into two groups, which were mainly bridged by the microbiomes of plant and animal surface. Acidobacteria Gp2 and Nisaea were identied as hubs in most of subnetworks. Negative edges proportions ranged from 1.9% in the soil subnetwork to 48.9% the non-saline surface subnetwork, suggesting various environments experience distinct intensities of competition or niche dierentiation. Conclusion: This investigation provides a new resource for examining Earth microbial association patterns across environments and emphasizes the network perspective for comprehensively understanding unique microbiome features. Keywords: Association pattern; Earth microbiomes; Genelist edges; Network hubs; Negative associations; Specialist edges; Topological properties

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Leverage Score Sampling for Parametric PDEs (Final Technical Report)

This final technical report summarizes the accomplishments of work performed under DOE Office of Science Award DE-SC0022266, which is titled “Leverage Score Sampling for Parametric PDEs”. The goal of the project was to extend methods from Randomized Numerical Linear Algebra (RandNLA) to tackle central computational challenges in model order reduction and uncertainty quantification (UQ) for parametric partial differential equations (PDEs). In particular, we sought to use importance sampling methods originally developed for RandNLA to develop sample efficient active learning algorithms for approximating high-dimensional scalar functions, e.g. by polynomials, Gaussian process models, and simple neural networks. Such methods can be immediately applied to developing surrogate models or to approximating quantity of interest (QoI) surfaces. In the context of PDEs, each sample used for learning equates to the solution of the differential equation for a particular set of parameters, so sample efficiency translates to improved computational efficiency for a variety of downstream tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Computationally Efficient Decompositions of Oblique Projection Matrices

Oblique projection matrices arise in problems in weighted least squares, signal processing, and optimization. While these matrices can be potentially very large, their low-rank structure can be exploited for efficient computation. Here, we propose fast and scalable algorithms for computing their eigendecomposition and singular value decomposition (SVD). Numerical experiments that compare our proposed approaches to existing methods, including randomized SVD, are presented. In addition, we test their accuracy on linear systems from equality constrained optimization problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A new portable random number generator wrapper library

Random number generator is an important component of many scientific projects. Many projects are written using programming models (like OpenMP and SYCL) to target different architectures. However, some programming models do not provide a random number generator. In this work, we introduce our random number generator wrapper. It is a header-only library that supports three distributions of random numbers: uniform, normal, and poisson. On the GPU backend, it wraps the cuRAND and rocRAND library, and supports various random number engines. It also wraps random123, a counterbased random number generator, on both CPU and GPU. With this library, we can generate random numbers with a few lines of code and target both GPU and multi-thread CPU with the same code. We also investigate the performance and scalability of this wrapper on different architectures with different engines and the number of cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Self-assembly of co-continuous nanostructured copolymer templates with compositional and architectural dispersity

In our previous DOE-supported project (DE-SC0016208), we demonstrated that a particular architecture dubbed ‘randomly end-linked copolymer networks’ (RECNs) led to especially robust self-assembly of disordered cocontinuous nanostructures. Such structures, wherein both microphases are fully percolating in three dimensions, are attractive for a wide-variety of energy-relevant applications including purification membranes, separators in batteries and fuel cells, catalyst supports, and high surface area electrodes. In the current project we sought to substantially extend our fundamental understanding of how different types of randomness in blocky copolymer architecture contribute to the robust formation of disordered cocontinuous nanostructures. To do so, we filled in the sizable gap between the previously studied cases of randomly linked linear multiblock copolymers and RECNs by studying two intermediate cases: (i) random miktoarm star polymers, which contain dispersity in the number of the two chemically-incompatible strands located at each junction and therefore the preferred interfacial curvature of each polymer, and (ii) randomly branched copolymers, which also possess bridging strands that stretch across domains and apply local ‘elastic’ forces to the interfaces. In addition, we studied a different network architecture, statistically crosslinked copolymer networks, that is more straightforward to prepare using chain growth polymerization methods, enabling more facile formation of cocontinuous nanostructures. Finally, we extended our approaches from model systems based on polystyrene and poly(lactic acid) to copolymer architectures containing either (i) polysulfone, an engineering polymer that provides excellent mechanical properties for membrane applications, or (ii) polyacrylonitrile, providing a convenient route to nanoporous carbon materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The information content of projected galaxy fields

ABSTRACT The power spectrum of the non-linearly evolved large-scale mass distribution recovers only a minority of the information available on the mass fluctuation amplitude. We investigate the recovery of this information in 2D ‘slabs’ of the mass distribution averaged over ≈100 h−1 Mpc along the line of sight, as might be obtained from photometric redshift surveys. We demonstrate a Hamiltonian Monte Carlo method to reconstruct the non-Gaussian mass distribution in slabs, under the assumption that the projected field is a point-transformed Gaussian random field, Poisson-sampled by galaxies. When applied to the Quijote N-body suite at z = 0.5 and at a transverse resolution of 2 h−1 Mpc, the method recovers ∼30 times more information than the 2D power spectrum in the well-sampled limit, recovering the Gaussian limit on information. At a more realistic galaxy sampling density of 0.01 h3 Mpc−3, shot noise reduces the information gain to a factor of 5 improvement over the power spectrum at resolutions of 4 h−1 Mpc or smaller.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Efficient, Predictive Tomography of Multi-Qubit Quantum Processors

After decades of R&D, quantum computers comprising more than 2 qubits are appearing. If this progress is to continue, the research community requires a capability for precise characterization (“tomography”) of these enlarged devices, which will enable benchmarking, improvement, and finally certification as mission-ready. As world leaders in characterization -- our gate set tomography (GST) method is the current state of the art – the project team is keenly aware that every existing protocol is either (1) catastrophically inefficient for more than 2 qubits, or (2) not rich enough to predict device behavior. GST scales poorly, while the popular randomized benchmarking technique only measures a single aggregated error probability. This project explored a new insight: that the combinatorial explosion plaguing standard GST could be avoided by using an ansatz of few-qubit interactions to build a complete, efficient model for multi-qubit errors. We developed this approach, prototyped it, and tested it on a cutting-edge quantum processor developed by Rigetti Quantum Computing (RQC), a US-based startup. We implemented our new models within Sandia’s PyGSTi open-source code, and tested them experimentally on the RQC device by probing crosstalk. We found two major results: first, our schema worked and is viable for further development; second, while the Rigetti device is indeed a “real” 8-qubit quantum processor, its behavior fluctuated significantly over time while we were experimenting with it and this drift made it difficult to fit our models of crosstalk to the data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Study of quasi-collisional effects in laboratory and astrophysical plasmas

High-amplitude turbulence excited in plasmas at small-scales can leave imprint on the radiation produced by (accelerated) plasma particles -- mostly electrons in electron-ion plasmas and both electrons and positrons in lepton pair plasmas. Furthermore, turbulence is known to introduce "effective collisional" effects -- anomalous resistivity, dissipation, diffusion, etc. -- in the otherwise collisionless plasmas. These effective collisions affect radiation transfer and modify optical and magneto-optic effects -- the transmittance and reflectivity coefficients, Faraday rotation, etc. Note that the effective collisions considered in this project are not resonant wave-particle interactions, but much less conventional randomization of particles’ paths. Therefore, we colloquially refer them to as "quasi-collisions". The study of quasi-collisions on transport, radiative and optical properties of plasmas is the main focus of this project.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Randomized Cholesky Preconditioning for Graph Partitioning Applications

Graph partitioning has emerged as an area of interest due to its use in various applications in computational research. One way to partition a graph is to solve for the eigenvectors of the corresponding graph Laplacian matrix. This project focuses on the eigensolver LOBPCG and the evaluation of a new preconditioner: Randomized Cholesky Factorization (rchol). This proconditioner was tested for its speed and accuracy against other well-known preconditioners for the method. After experiments were run on several known test matrices, rchol appears to be a better preconditioner for structured matrices. This research was sponsored by National Nuclear Security Administration Minority Serving Institutions Internship Program (NNSA-MSIIP) and completed at host facility Sandia National Laboratories. As such, after discussion of the research project itself, this report contains a brief reflection on experience gained as a result of participating in the NNSA-MSIIP.

97 MATHEMATICS AND COMPUTING↗