Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “matrix approximation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9

A Predictor-Corrector Strategy for Adaptivity in Dynamical Low-Rank Approximations

Here, in this paper, we present a predictor-corrector strategy for constructing rank-adaptive, dynamical low-rank approximations (DLRAs) of matrix-valued ODE systems. The strategy is a compromise between (i) low-rank step-truncation approaches that alternately evolve and compress solutions and (ii) strict DLRA approaches that augment the low-rank manifold using subspaces generated locally in time by the DLRA integrator. The strategy is based on an analysis of the error between a forward temporal update into the ambient full-rank space, which is typically computed in a step-truncation approach before recompressing, and the standard DLRA update, which is forced to live in a low-rank manifold. We use this error, without requiring its full-rank representation, to correct the DLRA solution. A key ingredient for maintaining a low-rank representation of the error is a randomized SVD, which introduces some degree of stochastic variability into the implementation. The strategy is formulated and implemented in the context of discontinuous Galerkin spatial discretizations of PDEs and applied to several versions of DLRA methods found in the literature as well as a new variant. Numerical experiments comparing the predictor-corrector strategy to other methods demonstrate robustness to overcome shortcomings of step truncation or strict DLRA approaches: The former may require more memory than is strictly needed, while the latter may miss transients solution features that cannot be recovered. The effect of randomization, tolerances, and other implementation parameters is also explored.

97 MATHEMATICS AND COMPUTING↗

Pyomo.DOE: An open-source package for model-based design of experiments in Python

Predictive mathematical models are a cornerstone of science and engineering. Yet selecting, calibrating, and validating said science-based models often remains an art in practice. Model-based design of experiments (MBDoE) provides a systematic framework to maximize information gain from experiments while minimizing time and resource costs. But MBDoE remains limited to niche application areas, in part because practitioners must integrate expertise in statistics, computational optimization, and modeling. To help reduce this barrier, we introduce Pyomo.DOE, an open-source package for MBDoE. Pyomo.DOE uses a nonlinear sensitivity analysis code k_aug to quickly approximate the Fisher information matrix and leverages a new stochastic programming abstraction. We demonstrate Pyomo.DOE with the first application of MBDoE to fixed-bed breakthrough experiments, which highlights the power of Pyomo.DOE to quantify the value of experimental modifications a priori for large-scale partial differential-algebraic equation (PDAE) models. Here we also provide a mathematical primer on MBDoE targeted at general chemical engineers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Imposing strong correlated energy spread on relativistic bunches with transverse deflecting cavities

We demonstrate a novel scheme for imposing or removing large energy chirp on relativistic electron bunches. This method relies on the transverse-to-longitudinal mixing accomplished with a set of transverse deflecting cavities. The working principles of the new concept are explained using the first-order matrix formalism in the approximation of the linear single-particle dynamics. The scheme demonstrates versatility regarding the average beam energy and, hence, positioning along the accelerator beam line. The performance of the scheme is numerically investigated with the elegant particle-tracking code. It is shown that the associated nonlinear effects causing emittance deterioration for the extreme quantities of the total energy spread can be effectively compensated by optimization of the Twiss parameters while relying on the eigenemittance analysis. The impact of the longitudinal space charge effects on the beam dynamics in the proposed scheme is also investigated.

43 PARTICLE ACCELERATORS↗

Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules

Studies on quantum algorithms for ground-state energy estimation often assume perfect ground-state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here, we address that problem in two ways: by faster preparation of matrix-product-state (MPS) approximations and by more efficient filtering of the prepared state to find the ground-state energy. We show how to achieve unitary synthesis with a Toffoli complexity about 7 × lower than that in prior work and use that to derive a more efficient MPS-preparation method. For filtering, we present two different approaches: sampling and binary search. For both, we use the theory of window functions to avoid large phase errors and minimize the complexity. We find that the binary-search approach provides better scaling with the overlap at the cost of a larger constant factor, such that it will be preferred for overlaps less than about 0.003 . Finally, we estimate the total resources to perform ground-state energy estimation of Fe - S cluster systems, including the Fe Mo cofactor by estimating the overlap of different MPS initial states with potential ground states of the Fe Mo cofactor using an extrapolation procedure. With a modest MPS bond dimension of 4000 , our procedure produces an estimate of approximately 0.9 overlap squared with a candidate ground state of the Fe Mo cofactor, producing a total resource estimate of 7.3 × 10 10 Toffoli gates; neglecting the search over candidates and assuming the accuracy of the extrapolation, this validates prior estimates that have used perfect ground-state overlap. This presents an example of a practical path to prepare states of high overlap in a challenging-to-compute chemical system. Published by the American Physical Society 2025

Berry, Dominic W. (ORCID:0000000334461449)↗

Molecular collisions. 11: Semiclassical approximation to atom-symmetric top rotational excitation

In a paper of this series a distorted wave approximation to the T matrix for atom-symmetric top scattering was developed which is correct to first order in the part of the interaction potential responsible for transitions in the component of rotational angular momentum along the symmetry axis of the top. A semiclassical expression for this T matrix is derived by assuming large values of orbital and rotational angular momentum quantum numbers.

Russell, D.↗

Round-off errors in cutting plane algorithms based on the revised simplex procedure

This report statistically analyzes computational round-off errors associated with the cutting plane approach to solving linear integer programming problems. Cutting plane methods require that the inverse of a sequence of matrices be computed. The problem basically reduces to one of minimizing round-off errors in the sequence of inverses. Two procedures for minimizing this problem are presented, and their influence on error accumulation is statistically analyzed. One procedure employs a very small tolerance factor to round computed values to zero. The other procedure is a numerical analysis technique for reinverting or improving the approximate inverse of a matrix. The results indicated that round-off accumulation can be effectively minimized by employing a tolerance factor which reflects the number of significant digits carried for each calculation and by applying the reinversion procedure once to each computed inverse. If 18 significant digits plus an exponent are carried for each variable during computations, then a tolerance value of 0.1 x 10 to the minus 12th power is reasonable.

Moore, J. E.↗

Constitutive Cyclic Deformation Behavior in Single-crystal and Directionally Solidified SSME High-pressure Fuel Turbopump Airfoil Materials

The major goal of the project is to correlate mechanical properties with microstructural deformation behavior and to develop models for constitutive response under a variety of monotonic and cyclic loading cycles, temperatures, strain levels, strain rates, and environments. Two alloys are being studied as candidate SSME turbine blade materials. The first is PWA 1480, which is a single-crystal alloy whose nominal composition is reported. The second alloy being studied is D.S. Mar-M 246 + Hf. This is a directionally solidified material, and its nominal composition is also reported. The major areas of interest for the two materials will be slightly different. The single-crystal alloy lends itself well to fundamental deformation studies, since resolved shear stresses on slip planes are all known and only one grain is present. The D.S. material presents an excellent opportunity to study the effects of slightly misaligned grains on deformation behavior. The two materials will be studied by using approximately the same test matrix, so a good degree of direct comparison will also be possible.

Milligan, W. W.↗

Contact solution algorithms

Two algorithms for obtaining static contact solutions are described in this presentation. Although they were derived for contact problems involving specific structures (a tire and a solid rubber cylinder), they are sufficiently general to be applied to other shell-of-revolution and solid-body contact problems. The shell-of-revolution contact algorithm is a method of obtaining a point load influence coefficient matrix for the portion of shell surface that is expected to carry a contact load. If the shell is sufficiently linear with respect to contact loading, a single influence coefficient matrix can be used to obtain a good approximation of the contact pressure distribution. Otherwise, the matrix will be updated to reflect nonlinear load-deflection behavior. The solid-body contact algorithm utilizes a Lagrange multiplier to include the contact constraint in a potential energy functional. The solution is found by applying the principle of minimum potential energy. The Lagrange multiplier is identified as the contact load resultant for a specific deflection. At present, only frictionless contact solutions have been obtained with these algorithms. A sliding tread element has been developed to calculate friction shear force in the contact region of the rolling shell-of-revolution tire model.

Tielking, John T.↗

Evaluation of prototype air/fluid separator for Space Station Freedom Health Maintenance Facility

A prototype air/fluid separator suction apparatus proposed as a possible design for use with the Health Maintenance Facility aboard Space Station Freedom (SSF) was evaluated. A KC-135 parabolic flight test was performed for this purpose. The flights followed the standard 40 parabola profile with 20 to 25 seconds of near-zero gravity in each parabola. A protocol was prepared to evaluate the prototype device in several regulator modes (or suction force), using three fluids of varying viscosity, and using either continuous or intermittent suction. It was felt that a matrixed approach would best approximate the range of utilization anticipated for medical suction on SSF. The protocols were performed in one-gravity in a lab setting to familiarize the team with procedures and techniques. Identical steps were performed aboard the KC-135 during parabolic flight.

Billica, Roger↗

Scattering from randomly oriented scatterers with strong permittivity fluctuations

Strong permittivity fluctuation theory is used to solve the problem of scattering from a medium composed of completely randomly oriented scatterers under a low frequency limit. Gaussian statistics are not assumed for the renormalized scattering sources. Numerical results on effective permittivity are illustrated for oblate and prolate spheroidal scatterers and compared with the results for spherical scatterers. The results are consistent with discrete scatterer theory. The effective permittivity of a random medium embedded with nonspherical scatterers shows a higher imaginary part than the spherical scatterer case with equal correlation volume. Under the distorted Born approximation, the polarimetric covariance matrix for the backscattered electric field is calculated for half-space randomly oriented scatterers. The nonspherical geometry of the scatterers shows significant effects on the cross-polarized backscattering returns, and the correlation coefficient between HH and VV returns. The polarimetric backscattering coefficients can provide useful information in distinguishing the geometry of scatterers.

Yueh, S. H.↗

Lightweight, Ultra-High-Temperature, CMC-Lined Carbon/Carbon Structures

Carbon/carbon (C/C) is an established engineering material used extensively in aerospace. The beneficial properties of C/C include high strength, low density, and toughness. Its shortcoming is its limited usability at temperatures higher than the oxidation temperature of carbon . approximately 400 C. Ceramic matrix composites (CMCs) are used instead, but carry a weight penalty. Combining a thin laminate of CMC to a bulk structure of C/C retains all of the benefits of C/C with the high temperature oxidizing environment usability of CMCs. Ultramet demonstrated the feasibility of combining the light weight of C/C composites with the oxidation resistance of zirconium carbide (ZrC) and zirconium- silicon carbide (Zr-Si-C) CMCs in a unique system composed of a C/C primary structure with an integral CMC liner with temperature capability up to 4,200 F (.2,315 C). The system effectively bridged the gap in weight and performance between coated C/C and bulk CMCs. Fabrication was demonstrated through an innovative variant of Ultramet fs rapid, pressureless melt infiltration processing technology. The fully developed material system has strength that is comparable with that of C/C, lower density than Cf/SiC, and ultra-high-temperature oxidation stability. Application of the reinforced ceramic casing to a predominantly C/C structure creates a highly innovative material with the potential to achieve the long-sought goal of long-term, cyclic high-temperature use of C/C in an oxidizing environment. The C/C substructure provided most of the mechanical integrity, and the CMC strengths achieved appeared to be sufficient to allow the CMC to perform its primary function of protecting the C/C. Nozzle extension components were fabricated and successfully hot-fire tested. Test results showed good thermochemical and thermomechanical stability of the CMC, as well as excellent interfacial bonding between the CMC liner and the underlying C/C structure. In particular, hafnium-containing CMCs on C/C were shown to perform well at temperatures exceeding 3,500 F (.1,925 C). The melt-infiltrated CMC-lined C/C composites offered a lower density than Cf/SiC. The melt-infiltrated composites offer greater use temperature than Cf/SiC because of the more refractory ceramic matrices and the C/C substructure provides greater high-temperature strength. The progress made in this work will allow multiple high-temperature components used in oxidizing environments to take advantage of the low density and high strength of C/C combined with the high-temperature oxidation resistance of melt-infiltrated CMCs.

Wright, Matthew J.↗

Line Coupling Effects in the Isotropic Raman Spectra of N2: A Quantum Calculation at Room Temperature

We present quantum calculations of the relaxation matrix for the Q branch of N2 at room temperature using a recently proposed N2-N2 rigid rotor potential. Close coupling calculations were complemented by coupled states studies at high energies and provide about 10200 two-body state-to state cross sections from which the needed one-body cross-sections may be obtained. For such temperatures, convergence has to be thoroughly analyzed since such conditions are close to the limit of current computational feasibility. This has been done using complementary calculations based on the energy corrected sudden formalism. Agreement of these quantum predictions with experimental data is good, but the main goal of this work is to provide a benchmark relaxation matrix for testing more approximate methods which remain of a great utility for complex molecular systems at room (and higher) temperatures.

nitrogen↗

Gas Hydrate Saturation Estimation Form Acoustic Log Data in the 2018 Alaska North Slope Hydrate-01 Stratigraphic Test

Completed in December 2018, the Alaska North Slope Hydrate 01 stratigraphic test well provides a wealth of logging-while-drilling (LWD) data for strata to below the base of gas hydrate stability (BGHS). This well is intended to be the first of three wells drilled for a comprehensive long-term gas hydrate production test conducted by the National Energy Technology Laboratory, the Japan Oil, Gas and Metals National Corporation, and the U.S. Geological Survey (USGS). The Hydrate 01 stratigraphic test well confirmed the presence of gas hydrate in two sand reservoirs within the hydrate stability zone, indicating the suitability of this location for a long-term gas hydrate production test.<p>The USGS, using an effective-medium-theory rock-physics approach, has estimated gas hydrate saturations from compressional (P) and shear (S) wave log data acquired in the Hydrate 01 well. We assume that gas hydrate occurs as pore-filling load-bearing material (i.e., part of the grain matrix). For Unit D, approximately 500 feet above the BGHS, both P-wave and S-wave acoustic logs indicate moderate gas hydrate saturations with S-wave results slightly lower than those for P-waves. For the Unit B, located just above the BGHS, we obtain moderate to high gas hydrate saturation estimates from both sonic logs. Our P-wave saturation estimates agree well with results from electrical-resistivity-based estimates, whereas estimates from nuclear magnetic resonance LWD data generally suggest 5 to 10 percent higher saturations; our S-wave results suggest lower saturations. These differences likely indicate complexities in the form of gas hydrate occurrence within the sediment pore space, potentially including differences between hydrate occurrence in Units D and B.</p>

Haines, Seth↗

BISON Robustness and Performance Improvements

BISON is a modern finite-element based nuclear fuel performance code that has been under development at the Idaho National Laboratory (USA) since 2009 [1]. The code is applicable to both steady and transient fuel behavior and can be used to analyze 1D (spherically symmetric), 2D (axisymmetric and generalized plane strain) or 3D geometries. BISON is the fuel performance code used within CASL for LWR fuel under both normal operating and accident conditions. BISON is built using the INL Multiphysics ObjectOriented Simulation Environment, or MOOSE [2, 3]. MOOSE is a massively parallel, finite element-based framework to solve systems of coupled non-linear partial differential equations using the Jacobian-Free Newton Krylov (JFNK) method [4]. This enables investigation of computationally large problems, for example a full stack of discrete pellets in a LWR fuel rod, or every rod in a full reactor core. MOOSE supports the use of complex two and three-dimensional meshes and uses implicit time integration, important for the widely varied time scale in nuclear fuel simulation. An object-oriented architecture is employed which greatly minimizes the programming effort required to add new material and behavioral models. The flexibility of the implicit and fully coupled multiphysics approach comes with a need for constructing suitable approximations for the Jacobian matrix of the coupled system used for either preconditioning a Krylov solve or in a direct Newton solve. Preconditioning options for Bison problems need to be revisited with new preconditioning methods becoming available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Porosity and Permeability of Chondritic Materials

We have investigated the porosity of a large number of chondritic interplanetary dust particles and meteorites by three techniques: standard liquid/gas flow techniques, a new, non-invasive ultrasonic technique, and image processing of backscattered images . The latter technique is obviously best suited to sub-kg sized samples. We have also measured the gas and liquid permeabilities of some chondrites by two techniques: standard liquid/gas flow techniques, and a new, non-destructive pressure release technique. We find that chondritic IDP's have a somewhat bimodal porosity distribution. Peaks are present at 0 and 4% porosity; a tail then extends to 53%. These values suggest IDP bulk densities of 1.1 to 3.3 g/cc. Type 1-3 chondrite matrix porosities range up to 30%, with a peak at 2%. The bulk porosities for type 1-3 chondrites have the same approximate range as exhibited by matrix, indicating that other components of the bulk meteorites (including chondrules and aggregates) have the same average porosity as matrix. These results reveal that the porosity of primitive materials at scales ranging from nanogram to kilogram are similar, implying similar accretion dynamics operated through 12 orders of size magnitude. Permeabilities of the investigated chondrites vary by several orders of magnitude, and there appears to be no simple dependence of permeability with degree of aqueous alteration, or chondrite type.

Zolensky, Michael E.↗

A spectroscopic study of intermediates in the condensation of refractory smokes - Matrix isolation experiments of SiO

The infrared and Raman spectra of N2 matrix-isolated silicon oxides were investigated. The vibrational frequencies of SiO, Si2O2, and Si3O3 were identified and assigned on the basis of normal coordinate analyses. Heating the solid to approximately 50 K (evaporating the matrix) leaves a residue whose infrared spectrum is identical to that of a smoke condensed at ambient temperatures. Further heating of the sample to approximately 500 K leads to significant changes in the band shapes. Investigations of the infrared spectra at several stages of the diffusion process enable a mechanism to be proposed for the transition from molecular properties to those of the residue (bulk) material, which has been characterized as Si2O3.

Khanna, R. K.↗

Fast, conservative schemes for the full potential equation applied to transonic flows

Implicit approximate factorization techniques (AF) are investigated for the solution of matrix equations resulting from finite-difference approximations to the full potential equation in conservation form. For transonic flows, an artificial viscosity, required to maintain stability in supersonic regions, is introduced by an upwind bias of the density. Two implicit AF procedures are presented, and their convergence performance is compared with that of the standard transonic solution procedure: successive line overrelaxation (SLOR). Subcritical and supercritical test cases are considered. Results indicate a substantial improvement in convergence rate for AF schemes relative to SLOR.

Holst, T. L.↗