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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum signal processing for simulating cold plasma waves

Numerical modeling of radio-frequency waves in plasma with sufficiently high spatial and temporal resolution remains challenging even with modern computers. However, such simulations can be sped up using quantum computers in the future. In this work, we propose how to do such modeling for cold plasma waves, in particular, for an X wave propagating in an inhomogeneous one-dimensional plasma. The wave system is represented in the form of a vector Schrödinger equation with a Hermitian Hamiltonian. Block encoding is used to represent the Hamiltonian through unitary operations that can be implemented on a quantum computer. To perform the modeling, we apply the so-called quantum signal processing algorithm and construct the corresponding circuit. Quantum simulations with this circuit are emulated on a classical computer, and the results show agreement with traditional classical calculations. We also discuss how our quantum circuit scales with the resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Geometric representations of braid and Yang–Baxter gates

Brick-wall circuits composed of the Yang–Baxter gates are integrable. It becomes an important tool to study the quantum many-body system out of equilibrium. To put the Yang–Baxter gate on quantum computers, it has to be decomposed into the native gates of quantum computers. It is favorable to apply the least number of native two-qubit gates to construct the Yang–Baxter gate. We study the geometric representations of all X-type braid gates and their corresponding Yang–Baxter gates via the Yang–Baxterization. We find that the braid and Yang–Baxter gates can only exist on certain edges and faces of the two-qubit tetrahedron. We identify the parameters by which the braid and Yang–Baxter gates are the Clifford gate, the matchgate, and the dual-unitary gate. The geometric representations provide the optimal decompositions of the braid and Yang–Baxter gates in terms of other two-qubit gates. We also find that the entangling powers of the Yang–Baxter gates are determined by the spectral parameters. Our results provide the necessary conditions to construct the braid and Yang–Baxter gates on quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Communication Lower Bounds and Optimal Algorithms for Symmetric Matrix Computations

In this article, we focus on the communication costs of three symmetric matrix computations: (i) multiplying a matrix with its transpose, known as a symmetric rank-k update (SYRK) (ii) adding the result of the multiplication of a matrix with the transpose of another matrix and the transpose of that result, known as a symmetric rank-2k update (SYR2K) (iii) performing matrix multiplication with a symmetric input matrix (SYMM). All three computations appear in the Level 3 Basic Linear Algebra Subroutines (BLAS) and have wide use in applications involving symmetric matrices. We establish communication lower bounds for these kernels using sequential and distributed-memory parallel computational models, and we show that our bounds are tight by presenting communication-optimal algorithms for each setting. Our lower bound proofs rely on applying a geometric inequality for symmetric computations and analytically solving constrained nonlinear optimization problems. As a result, the symmetric matrix and its corresponding computations are accessed and performed according to a triangular block partitioning scheme in the optimal algorithms.

Al Daas, Hussam [Rutherford Appleton Laboratory, D↗
DOE OSTI2021

Randomized Sketching Algorithms for Low-Memory Dynamic Optimization

This paper develops a novel limited-memory method to solve dynamic optimization problems. The memory requirements for such problems often present a major obstacle, particularly for problems with PDE constraints such as optimal flow control, full waveform inversion, and optical tomography. In these problems, PDE constraints uniquely determine the state of a physical system for a given control; the goal is to find the value of the control that minimizes an objective. While the control is often low dimensional, the state is typically more expensive to store. This paper suggests using randomized matrix approximation to compress the state as it is generated and shows how to use the compressed state to reliably solve the original dynamic optimization problem. Concretely, the compressed state is used to compute approximate gradients and to apply the Hessian to vectors. The approximation error in these quantities is controlled by the target rank of the sketch. This approximate first- and second-order information can readily be used in any optimization algorithm. As an example, we develop a sketched trust-region method that adaptively chooses the target rank using a posteriori error information and provably converges to a stationary point of the original problem. Numerical experiments with the sketched trust-region method show promising performance on challenging problems such as the optimal control of an advection-reaction-diffusion equation and the optimal control of fluid flow past a cylinder.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Sparse Approximate Multifrontal Factorization with Composite Compression Methods

This article presents a fast and approximate multifrontal solver for large sparse linear systems. In a recent work by Liu et al., we showed the efficiency of a multifrontal solver leveraging the butterfly algorithm and its hierarchical matrix extension, HODBF (hierarchical off-diagonal butterfly) compression to compress large frontal matrices. The resulting multifrontal solver can attain quasi-linear computation and memory complexity when applied to sparse linear systems arising from spatial discretization of high-frequency wave equations. To further reduce the overall number of operations and especially the factorization memory usage to scale to larger problem sizes, in this article we develop a composite multifrontal solver that employs the HODBF format for large-sized fronts, a reduced-memory version of the nonhierarchical block low-rank format for medium-sized fronts, and a lossy compression format for small-sized fronts. This allows us to solve sparse linear systems of dimension up to 2.7 × larger than before and leads to a memory consumption that is reduced by 70% while ensuring the same execution time. The code is made publicly available in GitHub.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Stochastic Learning Approach for Binary Optimization: Application to Bayesian Optimal Design of Experiments

Here, we present a novel stochastic approach to binary optimization suited for optimal experimental design (OED) for Bayesian inverse problems governed by mathematical models such as partial differential equations. The OED utility function, namely, the regularized optimality criterion, is cast into a stochastic objective function in the form of an expectation over a multivariate Bernoulli distribution. The probabilistic objective is then solved by using a stochastic optimization routine to find an optimal observational policy. This formulation (a) is generally applicable to binary optimization problems with soft constraints and is ideal for OED and sensor placement problems; (b) does not require differentiability of the original objective function (e.g., a utility function in OED applications) with respect to the design variable, and thus it enables direct employment of sparsity-enforcing penalty functions such as $\ell_0$, without needing to utilize a continuation procedure or apply a rounding technique; (c) exhibits much lower computational cost than traditional gradient-based relaxation approaches; and (d) can be applied to both linear and nonlinear OED problems with proper choice of the utility function. The proposed approach is analyzed from an optimization perspective with detailed convergence analysis of the optimization approach and is also analyzed from a machine learning perspective with correspondence to policy gradient reinforcement learning. The approach is demonstrated numerically by using an idealized two-dimensional Bayesian linear inverse problem and validated by extensive numerical experiments carried out for sensor placement in a parameter identification setup.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to the combinatorial inventory of intermediates and the inability of humans to enumerate all structures. Here, we introduce an automated framework to predict stable configurations on transition metal surfaces and demonstrate its validity for adsorbates with up to 6 carbon and oxygen atoms on 11 metals, enabling the exploration of ~10 8 potential configurations. It combines a graph enumeration platform, force field, multi-fidelity DFT calculations, and first-principles trained machine learning. Clusters in the data reveal groups of catalysts stabilizing different structures and expose selective catalysts for showcase transformations, such as the ethylene epoxidation on Ag and Cu and the lack of C-C scission chemistry on Au. Deviations from the commonly assumed atom valency rule of small adsorbates are also manifested. This library can be leveraged to identify catalysts for converting large molecules computationally.

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

Prediction of PbLi fluid flow and temperature field in a thermal convection loop for qualification of fusion materials

Two modeling tools, a thermohydraulics code and a computational model in COMSOL Multiphysics, have been developed, tested and then applied to the analysis of fluid flow and heat transfer in a thermal convection loop (TCL). Such a device has recently been used to experimentally evaluate corrosion compatibility of APMT (Fe–21Cr–5Al–3Mo) steel with high-temperature molten eutectic lead-lithium (PbLi) alloy at Oak Ridge National Lab, TN, USA. Here, the 1-D thermohydraulics code allows for rapid calculations of the loop parameters as a function of the applied heat flux. The supplemental COMSOL finite-element computations provide detailed 3-D velocity and temperature field data but are much more time consuming. Both modelling tools demonstrate an excellent agreement in the computed circulation velocity as well as maximum and minimum temperatures. The performed TCL analysis focuses on flow development in the “hot” and “cold” legs, formation of Dean vortices in corner regions, blocking effect of the immersed samples, and radiative and convective cooling effects under the experiment-relevant conditions for Prandtl number Pr = 0.015, Grashof numbers Gr ~10 7 , and Reynolds numbers Re ~10 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Building surrogate models of nuclear density functional theory with Gaussian processes and autoencoders

From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z = 118), it is estimated that as many as about 8,000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but they play an essential role in astrophysical events such as supernova explosions or neutron star mergers that are presumed to be at the origin of most heavy elements in the Universe. Understanding the structure, reactions, and decays of nuclei across the entire chart of nuclides is an enormous challenge because of the experimental difficulties in measuring properties of interest in such fleeting objects and the theoretical and computational issues of simulating strongly-interacting quantum many-body systems. Nuclear density functional theory (DFT) is a fully microscopic theoretical framework which has the potential of providing such a quantitatively accurate description of nuclear properties for every nucleus in the chart of nuclides. Thanks to high-performance computing facilities, it has already been successfully applied to predict nuclear masses, global patterns of radioactive decay like β or γ decay, and several aspects of the nuclear fission process such as, e.g., spontaneous fission half-lives. Yet, predictive simulations of nuclear spectroscopy—the low-lying excited states and transitions between them—or of nuclear fission, or the quantification of theoretical uncertainties and their propagation to basic or applied nuclear science applications, would require several orders of magnitude more calculations than currently possible. However, most of this computational effort would be spent into generating a suitable basis of DFT wavefunctions. Such a task could potentially be considerably accelerated by borrowing tools from the field of machine learning and artificial intelligence. In this paper, we review different approaches to applying supervised and unsupervised learning techniques to nuclear DFT.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Weighted relaxation for multigrid reduction in time

Current trends in computer architectures now mean that faster computation speed must come primarily from increased concurrency, not faster clock speeds, which are stagnating. Thus, this situation creates bottlenecks for serial algorithms, including the well-known bottleneck for sequential time-integration, where each individual time-value (i.e., time-step) is computed sequentially. One approach to alleviate this and achieve parallelism in time is with multigrid. Here, in this work, we consider multigrid-reduction-in-time (MGRIT), a multilevel method applied to the time dimension that computes multiple time-steps in parallel. Like all multigrid methods, MGRIT relies on the complementary relationship between relaxation on a fine-grid and a correction from the coarse grid to solve the problem. All current MGRIT implementations are based on unweighted-Jacobi relaxation; here we introduce the concept of weighted relaxation to MGRIT. We derive new convergence bounds for weighted relaxation, and use this analysis to guide the selection of relaxation weights. Numerical results then demonstrate that by choosing appropriate non-unitary relaxation weights, one can achieve faster convergence rates and lower iteration counts for MGRIT when compared with unweighted relaxation. In most cases, weighted relaxation yields a 10%–20% saving in iterations, which is significant when using large high-performance computers. For A-stable integration schemes, results also illustrate that under-relaxation can restore convergence in some cases where unweighted relaxation is not convergent.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A new Wilson line-based action for gluodynamics

We perform a canonical transformation of fields that brings the Yang-Mills action in the light-cone gauge to a new classical action, which does not involve any triple-gluon vertices. The lowest order vertex is the four-point MHV vertex. Higher point vertices include the MHV and $\overline{\mathrm{MHV}}$ vertices, that reduce to the corresponding amplitudes in the on-shell limit. In general, any n -leg vertex has 2 ≤ m ≤ n - 2 negative helicity legs. The canonical transformation of fields can be compactly expressed in terms of path-ordered exponentials of fields and their functional derivative. We apply the new action to compute several tree-level amplitudes, up to 8-point NNMHV amplitude, and find agreement with the standard methods. The absence of triple-gluon vertices results in fewer diagrams required to compute amplitudes, when compared to the CSW method and, obviously, considerably fewer than in the standard Yang-Mills action.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A fast and accurate domain decomposition nonlinear manifold reduced order model

Here, this paper integrates nonlinear-manifold reduced order models (NM-ROMs) with domain decomposition (DD). NM ROMs approximate the full order model (FOM) state in a nonlinear-manifold by training a shallow, sparse autoencoder using FOM snapshot data. These NM-ROMs can be advantageous over linear-subspace ROMs (LS-ROMs) for problems with slowly decaying Kolmogorov n-width. However, the number of NM-ROM parameters that need to be trained scales with the size of the FOM. Moreover, for “extreme-scale” problems, the storage of high-dimensional FOM snapshots alone can make ROM training expensive. To alleviate the training cost, this paper applies DD to the FOM, computes NM-ROMs on each subdomain, and couples them to obtain a global NM-ROM. This approach has several advantages: Subdomain NM-ROMs can be trained in parallel, involve fewer parameters to be trained than global NM-ROMs, require smaller subdomain FOM dimensional training data, and can be tailored to subdomain specific features of the FOM. The shallow, sparse architecture of the autoencoder used in each subdomain NM-ROM allows application of hyper-reduction (HR), reducing the complexity caused by nonlinearity and yielding computational speedup of the NM-ROM. This paper provides the first application of NM-ROM (with HR) to a DD problem. In particular, this paper details an algebraic DD reformulation of the FOM, training a NM-ROM with HR for each sub domain, and a sequential quadratic programming (SQP) solver to evaluate the coupled global NM-ROM. Theoretical convergence results for the SQP method and a priori and a posteriori error estimates for the DD NM-ROM with HR are provided. The proposed DD NM-ROM with HR approach is numerically compared to a DD LS-ROM with HR on the 2D steady-state Burgers’ equation, showing an order of magnitude improvement in accuracy of the proposed DD NM-ROM over the DD LS-ROM.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Efficient high-fidelity TRISO statistical failure analysis using Bison: Applications to AGR-2 irradiation testing

The ability of tri-structural isotropic (TRISO) fuel to contain fission products is largely dictated by the quality of the manufacturing process, since most of the fission product release is expected to occur due to coating layer failure in a small number of particles containing defects. The Bison fuel performance code has capabilities to predict failure in individual particles, accounting for the presence of defects, and to apply statistical analysis methods to compute the probability of failure in a set of fuel particles. Bison has recently undergone significant development both to improve its physical representations of fuel particle behavior and to improve the efficiency of its statistical failure calculations. Physical model improvements include new capabilities to account for the pressure generated by fission gases on inner pyrolytic carbon (IPyC) crack surfaces and to use local material coordinate orientation to accurately incorporate the anisotropy in the material properties in aspherical particles. To improve statistical modeling efficiency, a direct integration approach which involves directly integrating the failure probability function associated with statistically varying parameters has been developed. The direct integration approach is much more efficient than the Monte Carlo (MC) schemes commonly employed, and allows Bison to directly run high-dimensional fuel performance models, which improves the accuracy of failure probability calculations. Finally, a set of benchmark problems is considered here to compare the MC and direct integration approaches, and a statistical failure analysis of compacts in the Advanced Gas Reactor (AGR)-2 experiments is performed using the direct integration approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synchrotron experiment and simulation studies of magnesium-steel interface manufactured by impact welding

The effective weight reduction in the automotive industry by the wide adoption of lightweight magnesium (Mg) alloys demands high-quality joint between magnesium alloys and massively-used steels in order to wring the excess weight with strength and safety assurance. However, Mg-steel joint is difficult to achieve because there is no mutual solubility between magnesium and steel and huge disparity in physical properties. An impact-based welding method recently showed successful Mg-steel joining. In this work, the characteristics of Mg-steel interface joined by the impact welding method were investigated. Synchrotron high-energy X-ray computed tomography and diffraction were applied to characterize the microstructure across Mg-steel interface. Results revealed a deposit layer formed at the joint interface where Fe-rich particles spread deep into the Mg matrix. High-resolution 3D morphology of Mg-steel interface demonstrated the trapped pores and cracks inside the deposit layer. Finally, the formation of the deposit layer and the void/cracking evolution were analyzed by using finite element models. These findings provide insights into the immiscible Mg-steel joining process.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A solvent-targeted recovery and precipitation scheme for the recycling of up to ten polymers from post-industrial mixed plastic waste

Solvent-Targeted Recovery and Precipitation (STRAP TM ) separates polymers within a plastic waste stream by selective dissolution. In this work, the STRAP framework, which combines computational modeling and experiments, was applied to develop a series of steps to separate up to 10 polymers from post-industrial mixed plastic waste (MPW) and the main components recovered were LDPE, HDPE, and PET. The STRAP steps were initially demonstrated with a physical polymer mixture containing LDPE, HDPE, PS, PVC, EVOH, PET, PP, PA6, PA66, and PA66/6, in which recoveries of 89% or higher were achieved for each polymer. Furthermore, this paper demonstrates a solvent selection approach that can be applied to separate unknown plastics materials into purer components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Perspective into Operando Methods for Probing Catalytic Interfaces

Rational design of electrocatalysts for (photo)electrochemical (PEC) processes like hydrogen and oxygen evolution and CO2 reduction reactions is aided by the recent improvements in capabilities of operando measurements, where morphology, composition, and/or function are probed during active catalysis. Through operando microscopy and spectroscopy, structure, catalytic microenvironment, oxidation state, adsorbates, and products can be measured to gain a better understanding of catalyst behavior and suggest possible improvements. Visualizing evolving catalyst morphologies, surface compositions, and electrochemical behavior also helps address many fundamental research questions for a better understanding of catalytic mechanisms. Correlating morphology with chemical identity or functional behavior using a variety of innovative microscopy methods is particularly promising for guiding development of next generation catalysts, and there are also many recent examples of using AI and robotics tools to innovate and speed development. In this Perspective, advances made over the past few years in operando imaging of catalysts relevant to solar fuels will be explored, followed by an outlook on technological developments in instrumentation, sample design, and computational power that may be applied to this field.

Catalysts↗
DOE OSTI2024

Information and Statistics in Nuclear Experiment and Theory (ISNET)

As with all empirical sciences, nuclear physics operates in the virtuous cycle of the scientific method: observations inspire theoretical models; models lead to new predictions; predictions are tested in experiments; experiments lead to new observations; and so on. Evaluating what we are inferring, and how certain we are of it, is key to this process. These requirements, and a general interest in applying novel statistical, mathematical, and computational techniques, led to the formation of a dedicated research community entitled “Information and Statistics in Nuclear Experiment and Theory (ISNET)” (https://isnet-series.github.io/), which now includes more than 300 members. While the community’s interests lean toward nuclear theory, the unifying theme for this group is the inference of knowledge from data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Differentiable Earth mover’s distance for data compression at the high-luminosity LHC

Abstract The Earth mover’s distance (EMD) is a useful metric for image recognition and classification, but its usual implementations are not differentiable or too slow to be used as a loss function for training other algorithms via gradient descent. In this paper, we train a convolutional neural network (CNN) to learn a differentiable, fast approximation of the EMD and demonstrate that it can be used as a substitute for computing-intensive EMD implementations. We apply this differentiable approximation in the training of an autoencoder-inspired neural network (encoder NN) for data compression at the high-luminosity LHC at CERN The goal of this encoder NN is to compress the data while preserving the information related to the distribution of energy deposits in particle detectors. We demonstrate that the performance of our encoder NN trained using the differentiable EMD CNN surpasses that of training with loss functions based on mean squared error.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗