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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A circuit-generated quantum subspace algorithm for the variational quantum eigensolver

Recent research has shown that wavefunction evolution in real and imaginary time can generate quantum subspaces with significant utility for obtaining accurate ground state energies. Inspired by these methods, we propose combining quantum subspace techniques with the variational quantum eigensolver (VQE). In our approach, the parameterized quantum circuit is divided into a series of smaller subcircuits. The sequential application of these subcircuits to an initial state generates a set of wavefunctions that we use as a quantum subspace to obtain high-accuracy groundstate energies. We call this technique the circuit subspace variational quantum eigensolver (CSVQE) algorithm. By benchmarking CSVQE on a range of quantum chemistry problems, we show that it can achieve significant error reduction in the best case compared to conventional VQE, particularly for poorly optimized circuits, greatly improving convergence rates. Furthermore, we demonstrate that when applied to circuits trapped at local minima, CSVQE can produce energies close to the global minimum of the energy landscape, making it a potentially powerful tool for diagnosing local minima.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Accelerating Bilevel Optimization With Hierarchical Many-Threaded Parallel Differential Evolution

Bilevel optimization is encountered in many relevant real-world applications. The main feature of this type of problem is that an upper-level optimization problem is constrained by a nested lower-level optimization problem. Because of this nested structure, bilevel problems (BLPs) are usually computationally expensive to solve. Differential evolution (DE) has demonstrated promising results in solving BLPs of relatively small scales. As the problem scale increases, the decision space becomes intrinsically larger, requiring a growing number of function evaluations for the method to work properly. In this context, heavy parallelization and high-performance computing techniques are indispensable to enable the resolution of more complex and challenging optimization problems. Hence, we propose a hierarchical many-threaded parallel DE approach for BLPs, where both levels are parallelized. The computational experiments demonstrate that the parallel implementation achieved runtime speeds ranging from 44 to 2559 times faster than the sequential version on a well-known scalable SMD benchmark test problem when executed on an NVIDIA A100 GPU. The findings indicate that the algorithm’s convergence is strongly influenced by the number of both upper- and lower-level generations. Moreover, the success of experiments with large-scale problems is closely linked to the choice of small population sizes.

Dufek, Amanda S↗
NASA NTRS1981

Structure of thunderstorms along a squall line on May 2, 1979

Preliminary results are presented concerning the structure of a developing squall line in Oklahoma on May 2, 1979, during SESAME. It is shown that the line developed ahead of a cold front with explosive growth. A synthesis of radar, satellite, sounding, and surface data is presented. The combined use of satellite and radar data is found to be of considerable value in describing the evolution of cells along the squall line. These are found to interact strongly with one another at all heights. Three preliminary conclusions are made. The first is that many of the cells initially move with the direction of the upper level winds and then turn to the right of all tropospheric winds. An explanation for this rightward turn is given in terms of the motion of the cold front relative to the cells. The second conclusion is that the updrafts in two of the cells at 0030 were quite vertical, and the upper level divergent region is almost directly above the low-level frontal windshift. The third conclusion is that the strongest downdrafts occurred from mid to upper levels and resulted from the strong convergence produced between the divergent outflow regions of two adjacent cells.

Heymsfield, G. M.↗
NASA NTRS1995

Interdecadal Variations in the Alaska Gyre

Climatic dynamic topography variations in the Alaska gyre during the period 1968-1990 are described with an objective analysis of more than 12000 STD and XBT stations, and COADS wind stress data Interannual the dynamic height and SST variations were correlated and were consistent with recently described large-scale climatic shifts in the North Pacific. The gyre was centered more to the east, circulation appeared stronger, and SST was lower during the early to mid-1970s than during the 1980s. The Aleutian low (NP and PNA indices) intensified during the interim, but the response did not appear as a gyre spinup. Instead, the associated wind stress anomalies forced a slowly varying dynamic height anomaly across the eastern and northern part of the gyre through Ekman convergence, which had the effect of displacing the gyre's low somewhat to the WSW in the 1980s. The wind curl spectrum was white, and the slow oceanic response was modeled as stochastic-forced climate variability with a simple first-order Markov autoregression process. Forcing was assumed to be Ekman pumping of the pycnocline, and the damping coefficient was estimated from the data to be approx. 1 yr. A hindcast with observed winds gave estimated dynamic height patterns similar to those observed, with a canonical correlation of 0.79 at 99% confidence. This response was weak in the western half of the gyre, where slow baroclinic variability may have been influenced by long Rossby wave propagation. A simple autoregression simulation using artificial white noise forcing shows the evolution of decadal variations similar in nature to those observed. This result, along with the low frequency correlation between dynamic height and SST, suggests that the upper-ocean climatic variability in this region is primarily wind forced.

Lagerloef, Gary S.E.↗
NASA NTRS2006

An Integrated Snow Radiance and Snow Physics Modeling Framework for Cold Land Surface Modeling

Recent developments in forward radiative transfer modeling and physical land surface modeling are converging to allow the assembly of an integrated snow/cold lands modeling framework for land surface modeling and data assimilation applications. The key elements of this framework include: a forward radiative transfer model (FRTM) for snow, a snowpack physical model, a land surface water/energy cycle model, and a data assimilation scheme. Together these form a flexible framework for self-consistent remote sensing and water/energy cycle studies. In this paper we will describe the elements and the integration plan. Each element of this framework is modular so the choice of element can be tailored to match the emphasis of a particular study. For example, within our framework, four choices of a FRTM are available to simulate the brightness temperature of snow: Two models are available to model the physical evolution of the snowpack and underlying soil, and two models are available to handle the water/energy balance at the land surface. Since the framework is modular, other models-physical or statistical--can be accommodated, too. All modules will operate within the framework of the Land Information System (LIS), a land surface modeling framework with data assimilation capabilities running on a parallel-node computing cluster at the NASA Goddard Space Flight Center. The advantages of such an integrated modular framework built on the LIS will be described through examples-e.g., studies to analyze snow field experiment observations, and simulations of future satellite missions for snow and cold land processes.

Kim, Edward J.↗
NASA NTRS1997

Computational Modeling as a Design Tool in Microelectronics Manufacturing

Plans to introduce pilot lines or fabs for 300 mm processing are in progress. The IC technology is simultaneously moving towards 0.25/0.18 micron. The convergence of these two trends places unprecedented stringent demands on processes and equipments. More than ever, computational modeling is called upon to play a complementary role in equipment and process design. The pace in hardware/process development needs a matching pace in software development: an aggressive move towards developing "virtual reactors" is desirable and essential to reduce design cycle and costs. This goal has three elements: reactor scale model, feature level model, and database of physical/chemical properties. With these elements coupled, the complete model should function as a design aid in a CAD environment. This talk would aim at the description of various elements. At the reactor level, continuum, DSMC(or particle) and hybrid models will be discussed and compared using examples of plasma and thermal process simulations. In microtopography evolution, approaches such as level set methods compete with conventional geometric models. Regardless of the approach, the reliance on empricism is to be eliminated through coupling to reactor model and computational surface science. This coupling poses challenging issues of orders of magnitude variation in length and time scales. Finally, database development has fallen behind; current situation is rapidly aggravated by the ever newer chemistries emerging to meet process metrics. The virtual reactor would be a useless concept without an accompanying reliable database that consists of: thermal reaction pathways and rate constants, electron-molecule cross sections, thermochemical properties, transport properties, and finally, surface data on the interaction of radicals, atoms and ions with various surfaces. Large scale computational chemistry efforts are critical as experiments alone cannot meet database needs due to the difficulties associated with such controlled experiments and costs.

Meyyappan, Meyya↗
NASA NTRS2000

Status of TRMM Monthly Estimates of Tropical Precipitation

Nearly three years of Tropical Rainfall Measuring Mission Satellite (TRMM Satellite) monthly estimates of tropical surface rainfall are analyzed to document and understand the differences among the TRMM-based estimates and how these differences relate to the pre-TRMM estimates and current operational analyses. Variation among the TRMM estimates is shown to be considerably smaller than among a pre-TRMM collection of passive microwave-based products. Use of both passive and active microwave techniques in TRMM should lead to increased confidence in converged estimates. Current TRMM estimates are shown to have a range of about 20% for the tropical ocean as a whole, with variations in heavily raining ocean areas of the ITCZ and SPCZ having differences over 30%. In mid-latitude ocean areas the differences are smaller. Over land there is a distinct difference between the tropics and mid-latitude with a reversal between some of the products as to which tends to be relatively high or low. Comparisons of TRMM estimates with ocean atoll and land gauge information point to products that might have significant regional biases. The radar-based product is significantly low biased compared with atoll raingauge data, while the passive microwave product is significantly high compared to raingauge data in the deep tropics. The evolution of rainfall patterns during the recent change from intense El Nino to a long period of La Nina and then a gradual return to near neutral conditions is described using TRMM. The time history of integrated rainfall over the tropical oceans (and land) during this period differs among the passive and active microwave TRMM estimates.

Adler, Robert F.↗
DOE OSTI2024

Poromechanical cohesive interface element with combined Mode I-II cohesive zone elastoplasticity for simulating fracture in fluid-saturated porous media

A combined Mode I-II cohesive zone (CZ) elasto-plastic constitutive model, and a two-dimensional (2D) cohesive interface element (CIE) are formulated and implemented at small strain within an ABAQUS User Element (UEL) for simulating 2D crack nucleation and propagation in fluid-saturated porous media. Here, the CZ model mitigates problems of convergence for the global Newton-Raphson solver within ABAQUS, which when combined with a viscous stabilization procedure allows for simulation of post-peak response under load control for coupled poromechanical finite element analysis, such as concrete gravity dam stability analysis. Verification examples are presented, along with a more complex ambient limestone-concrete wedge fracture experiment, water-pressurized concrete wedge experiment, and concrete gravity dam stability analyses. A calibration procedure for estimating the CZ parameters is demonstrated with the limestone-concrete wedge fracture process. For the water-pressurized concrete wedge fracture experiment it is shown that the inherent time-dependence of the poromechanical CIE analysis provides a good match with experimental force versus displacement results at various crack mouth opening rates, yet misses the pore water pressure evolution ahead of the crack tip propagation. This is likely a result of the concrete being partially-saturated in the experiment, whereas the finite element analysis assumes fully water saturated concrete. For the concrete gravity dam analysis, it is shown that base crack opening and associated water uplift pressure leads to a reduced Factor of Safety, which is confirmed by separate analytical calculations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

Natural convection in steady solidification - Finite element analysis of a two-phase Rayleigh-Benard problem

Galerkin finite-element approximations and Newton's method for solving free boundary problems are combined with computer-implemented techniques from nonlinear perturbation analysis to study solidification problems with natural convection in the melt. The Newton method gives rapid convergence to steady state velocity, temperature and pressure fields and melt-solid interface shapes, and forms the basis for algebraic methods for detecting multiple steady flows and assessing their stability. The power of this combination is demonstrated for a two-phase Rayleigh-Benard problem composed of melt and solid in a veritical cylinder with the thermal boundary conditions arranged so that a static melt with a flat melt-solid interface is always a solution. Multiple cellular flows bifurcating from the static state are detected and followed as Rayleigh number is varied. Changing the boundary conditions to approach those appropriate for the vertical Bridgman solidification system causes imperfections that eliminate the static state. The flow structure in the Bridgman system is related to those for the Rayleigh-Benard system by a continuous evolution of the boundary conditions.

Chang, C. J.↗
DOE OSTI2024

Performance of high-order Godunov-type methods in simulations of astrophysical low Mach number flows

High-order Godunov methods for gas dynamics have become a standard tool for simulating different classes of astrophysical flows. Their accuracy is mostly determined by the spatial interpolant used to reconstruct the pair of Riemann states at cell interfaces and by the Riemann solver that computes the interface fluxes. In most Godunov-type methods, these two steps can be treated independently, so that many different schemes can in principle be built from the same numerical framework. Because astrophysical simulations often test out the limits of what is feasible with the computational resources available, it is essential to find the scheme that produces the numerical solution with the desired accuracy at the lowest computational cost. However, establishing the best combination of numerical options in a Godunov-type method to be used for simulating a complex hydrodynamic problem is a nontrivial task. In fact, formally more accurate schemes do not always outperform simpler and more diffusive methods, especially if sharp gradients are present in the flow. For this work, we used our fully compressible Seven-League Hydro (SLH) code to test the accuracy of six reconstruction methods and three approximate Riemann solvers on two- and three-dimensional (2D and 3D) problems involving subsonic flows only. We considered Mach numbers in the range from 10 −3 to 10 −1 , which are characteristic of many stellar and geophysical flows. In particular, we considered a well-posed, 2D, Kelvin–Helmholtz instability problem and a 3D turbulent convection zone that excites internal gravity waves in an overlying stable layer. Although the different combinations of numerical methods converge to the same solution with increasing grid resolution for most of the quantities analyzed here, we find that (i) there is a spread of almost four orders of magnitude in computational cost per fixed accuracy between the methods tested in this study, with the most performant method being a combination of a low-dissipation Riemann solver and a sextic reconstruction scheme; (ii) the low-dissipation solver always outperforms conventional Riemann solvers on a fixed grid when the reconstruction scheme is kept the same; (iii) in simulations of turbulent flows, increasing the order of spatial reconstruction reduces the characteristic dissipation length scale achieved on a given grid even if the overall scheme is only second order accurate; (iv) reconstruction methods based on slope-limiting techniques tend to generate artificial, high-frequency acoustic waves during the evolution of the flow; and (v) unlimited reconstruction methods introduce oscillations in the thermal stratification near the convective boundary, where the entropy gradient is steep.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

The Influence of Anomalous Biomass Emissions on ENSO in CESM2

Abstract The influence of biomass burning (BB) aerosols arising from wildfires and agricultural fires on the transient coupled evolution of El Niño–Southern Oscillation (ENSO) is explored in Community Earth System Model, version 2 (CESM2). For both El Niño and La Niña, two 20-member ensembles are generated from initial states that are predisposed to evolve into ENSO events. For each ENSO phase, one ensemble is forced with the observed BB emissions during satellite-era ENSO events while the other is forced with a climatological annual cycle, with the responses to anomalous BB emissions estimated from interensemble differences. It is found that the regional responses to anomalous BB emissions occur mainly during boreal fall, which is also the time of the climatological seasonal maximum in emissions. Transient responses are identified in precipitation, clouds, and radiation in both the tropics and extratropics. At the onset of El Niño, these include increased precipitation in the northern branch of the intertropical convergence zone (ITCZ) and an enhancement of cloud albedo and amount across the Maritime Continent and eastern subtropical Pacific Ocean. Additional responses are identified through the course of El Niño and successive La Niña events, the net effect of which is to strengthen sea surface temperature (SST) anomalies in the eastern Pacific Ocean during El Niño and warm the tropical Pacific Ocean during La Niña. These responses improve the simulation of ENSO power, diversity, and asymmetry in CESM2. Significance Statement Biomass burning emissions from both wildfires and agricultural fires during ENSO act as a climate feedback, as they are both driven by fire weather anomalies tied to ENSO and influence clouds, radiation, and precipitation on a global scale. While the largest biomass burning (BB) emissions emanate mainly from Indonesia, other regions also exhibit systematic responses. When simulated in CESM2, the emissions collectively impact the flows of energy across the tropical Pacific Ocean in a spatially and temporally complex fashion, with the net effect of improving CESM2’s simulation of ENSO events.

Fasullo, John T. [National Center for Atmospheric ↗
NASA NTRS1980

Major and minor stratospheric warmings and their interactions on the troposphere

The evolution of the kinetic and thermal energy associated with the major and minor stratospheric warmings in the winters of 1975-76 and 1976-77 is investigated on the basis of NMC gridded analysis of meteorological data and then related to changes in the stratosphere and troposphere. It is found that the predominant ultra-long waves in the stratosphere oscillated at periods of 10-20 days, while in the troposphere the predominant long waves oscillated at periods of 8 to 12 days and were almost out-of-phase for the major warming. The kinetic energy of the zonal mean flow in the stratosphere for the minor warming is shown to be much greater than that for the major warming, indicating the dependence of the major warming occurrence on the kinetic energy magnitude of the zonal mean flow relative to that of the meridional convergence of the poleward flux of sensible heat.

Koermer, J. P.↗
NASA NTRS1993

Atmospheric nuclei in the Pacific midtroposphere: Their nature, concentration, and evolution

An extensive flight series was carried out during May-June 1990 in the remote North and South Pacific free tropospheric aboard the NASA DC-8. Condensation nuclei counters and optical particle counters provided information on aerosol particles with diameters between 0.003 and 7.0 micrometers. Vertical profiles revealed aerosol layers to be a common feature of the free troposphere. Regions with highest aerosol mass tended to have the highest concentrations of surface-derived nuclei but the lowest concentrations of total nuclei. Regions with lowest aerosol mass tended to have the highest concentrations of the smaller 'ultrafine' condensation nuclei with diameters below 0.02 mircometers. Horizontal transects totaling over 35,000 km at about 9 to 10-km altitude exhibited variability of approximately 3 orders of magnitude in both aerosol mass and number concentrations over spatial scales ranging from 1 to 1000 km. At these altitudes an approximate inverse relationship between ultrafine concentrations and the surface area of the larger aerosol was evident. Regions having lowest aerosol mass were characterized by aerosol thermal volatility, indicative of a predominately sulfuric acid composition, and by very high concentrations of ultrafine nuclei, indicative of recent homogeneous nucleation. These conditions were frequently observed but were conspicuously evident above cloud over the intertropical convergence zone. The clean, free troposphere appears to be a significant source region for new tropospheric nuclei. A simplified model of the lifetime, coagulation, and cycling of these nuclei suggests that they constitute a source of cloud condensation nuclei in the lower troposphere.

Clarke, Antony D.↗
NASA NTRS1991

A Great Salt Lake waterspout

Results are presented of observations of a waterspout funnel and spray ring performed under a cumulus line over the Great Salt Lake for about 5 min shortly after sunrise on June 26, 1985. These observations were used as the basis for a study of the initiation and evolution of waterspouts through a series of numerical experiments at two scales, that of a cloud and a waterspout. The cloud scale was simulated using an improved Goddard-Schlesinger model with nearby Salt Lake City soundings. Results showed that for each mode of cloud initiation, the vortex that started at the anticyclonic center grew faster than those started at other centers. This result strongly suggests that the cloud vorticity was important in its initiation. The greatest azimuthal speed for the bubble-initiated cloud was 11 m/s, when the vortex model was started at 28-min cloud time with time-varying boundary conditions, whereas it was 21 m/s when started at 12 min in the line-initiated cloud. The results support the hypothesis that, at least in some circumstances, cloud processes alone can produce waterspouts in the absence of external vorticity sources such as surface convergence lines or other shear features.

Simpson, Joanne↗
DOE OSTI2025

Real-Time Operator Evolution in Two and Three Dimensions via Sparse Pauli Dynamics

We study real-time operator evolution using sparse Pauli dynamics, a recently developed method for simulating expectation values of quantum circuits. On the examples of energy and charge diffusion in one-dimensional (1D) spin chains and sudden quench dynamics in the 2D transverse-field Ising model, it is shown that this approach can compete with state-of-the-art tensor network methods. We further demonstrate the flexibility of the approach by studying quench dynamics in the 3D transverse-field Ising model that is highly challenging for tensor network methods. For the simulation of expectation value dynamics starting in a computational basis state, we introduce an extension of sparse Pauli dynamics that truncates the growing sum of Pauli operators by discarding terms with a large number of X and Y matrices. This is validated by our 2D and 3D simulations. Finally, we argue that sparse Pauli dynamics is not only capable of converging challenging observables to high accuracy, but can also serve as a reliable approximate approach even when given only limited computational resources. Published by the American Physical Society 2025

Begušić, Tomislav (ORCID:0000000279424134)↗
DOE OSTI2025

Algorithmic Advancements for High-Order Self-Gravitating Hydrodynamics

Self-gravity plays a key role in the formation and evolution of many astronomical objects. Though gravity is often dominant at large scales, other forces (e.g., gas pressure gradients, radiation, and/or magnetic fields) often compete. It is therefore essential for numerical simulations to evaluate their interplay accurately and robustly. Hanawa & Mullen derived a 4th-order accurate finite volume scheme to solve the equations of self-gravitating hydrodynamics on a uniform Cartesian grid. In this work, we supply improvements to the algorithm that (1) mitigate spurious gravitational circulation and (2) greatly simplify the evaluation of the high order corrections. The proposed algorithm provides the gravitational acceleration (ρg) and the gravitational energy release (ρv · g) as source terms for the hydrodynamic equations, all while preserving conservation of linear momentum. Spurious heating and/or cooling associated with truncation error in the numerical evaluation of the gravitational energy release decreases in proportion to the fourth power of the cell width. We demonstrate fourth order convergence on smooth problems (e.g., 3D inclined sound wave propagation and 3D equilibria). An application test tracks the spherical collapse of a polytrope by an imposed, sudden decrease of the central gas pressure; a bounce and second collapse (associated with a spherical accretion shock) are robustly captured by the high order algorithm.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

Fisk-Gloeckler Suprathermal Proton Spectrum in the Heliosheath and the Local Interstellar Medium

Convergence of suprathermal keV-MeV proton and ion spectra approximately to the Fisk-Gloeckler (F-G) form j(E) = j(sub 0) E(sup -1.5) in Voyager land 2 heliosheath measurements is suggestive of distributed acceleration in Kolmogorov turbulence which may extend well beyond the heliopause into the local interstellar medium (LISM). Turbulence of this type is already indicated by interstellar radio scintillation measurements of electron density power spectra. Previously published extrapolations (Cooper et al., 2003, 2006) of the LISM proton spectrum from eV to GeV energies are highly consistent with the F-G power-law and further indicative of such turbulence and LISM effectiveness of the F-G cascade acceleration process. The LISM pressure computed from this spectrum well exceeds that from current estimates for the LISM magnetic field, so exchange of energy between the protons and the magnetic field would likely have a strong role in evolution of the turbulence as per the F-G theory and as long ago proposed for cosmic ray energies by Parker and others. Pressure-dependent estimates of the LISM field strength should not ignore this potentially strong and even dominant contribution from the plasma. Presence of high-beta suprathermal plasma on LISM field lines could significantly affect interactions with the heliospheric outer boundary region and might potentially account for distributed and more discrete features in ongoing measurements of energetic neutral emission from the Interstellar Boundary Explorer (IBEX) mission.

Cooper, John F.↗
DOE OSTI2024

Modeling plasticity-mediated void growth at the single crystal scale: A physics-informed machine learning approach

Modeling the evolution of voids during plastic flow as well as their effects on plastic dissipation is critical for both component manufacturing and lifetime estimation purposes. To this end, we propose a rate-dependent constitutive model to homogenize the effects of semi-randomly distributed voids on single crystal plasticity whilst capturing void interaction and plastic anisotropy. Here, this present work focuses on the case of face centered cubic crystals to introduce an anisotropic gauge function applicable within the crystal plasticity formalism. The approach combines analytical methods to describe the micromechanics of the system in combination with symbolic regression to capture analytically intractable mechanisms from data. The hybrid framework uses a physics-informed genetic programming-based symbolic regression algorithm to solve a multiform optimization problem simultaneously producing a new gauge function and a new strain rate equation. This is also a multi-objective optimization problem with many competing objectives. A new search and selection step is introduced to the genetic algorithm that promotes convergence toward a global solution that better satisfies all the objectives. Overall, the symbolic equations produced leverage data-driven methods to achieve greater accuracy than comparable alternatives on an analytically intractable problem while maintaining model transparency.

36 MATERIALS SCIENCE↗