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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bloch and Bethe Ansätze for the Harper model: A butterfly with a boundary

Based on a recent generalization of Bloch's theorem, herein we present a Bloch Ansatz for the Harper model with an arbitrary rational magnetic flux in various geometries, and solve the associated Ansatz equations analytically. In the case of a cylinder and a particular boundary condition, the energy spectrum of edge states has no dependence on the length of the cylinder, which allows us to construct a quasi-one-dimensional edge theory that is exact and describes two edges simultaneously. We prove that energies of bulk states, generating the so-called Hofstadter's butterfly, depend on a single geometry-dependent spectral parameter and have exactly the same functional form for the cylinder and the torus with general twisted boundary conditions, and argue that the (edge) bulk spectrum of a semi-infinite cylinder in an irrational magnetic field is (the complement of) a Cantor set. Finally, realizing that the bulk projection of the Harper Hamiltonian is a linear form over a deformed Weyl algebra, we introduce a Bethe Ansatz valid for both cylinder and torus geometries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Convective instability when the temperature gradient and rotation vector are oblique to gravity. I - Fluids without diffusion

A linear stability analysis of fluid layers under uniform rotation (generally oblique to gravity) which possess both vertical and horizontal temperature gradients is made by considering ideal fluids without diffusion within a Boussinesq approximation. This simplified configuration is used to assess the preferred convective modes as a function of latitude on a planet like Jupiter. The tilted rotation vector introduces a preference for roll-like disturbances with north-south orientations, while the horizontal temperature gradient produces a thermal wind shear which favors convective rolls oriented parallel to the flow in an east-west direction. It is found that the horizontal temperature gradient needed to produce a preference for the axisymmetric or east-west rolls increases with an increasing rotation rate and a decreasing latitude. The parameter values for Jupiter are estimated with the use of a simple radiative convective model, indicating a preference for axisymmetric rolls at nearly all latitudes if the convection zone depth is greater than about 200 km below the one atmosphere pressure level and convective roll characteristics which contribute to an equatorial acceleration.

Hathaway, D. H.↗
NASA NTRS1986

The single scattering phase functions of Jupiter's clouds

The determination of the single scattering phase functions of Jupiter's clouds and a thin upper haze by Tomasko et al. was refined and extended to seven latitudes in blue and red light. The phase function is well-constrained by the Pioneer 10 and 11 photometric data sets. Multiple scattering models were computed to match the limb darkening at each latitude at up to 15 phase angles from 12 deg to 151 deg. Ground-based observations were used for absolute calibration and to extend the data to lower phase angles. The phase functions were parameterized using the double Henyey-Greenstein function. The three Henyey-Greenstein parameters and the single scattering albedo were determined using a non-linear least squares method for the haze and the clouds below. The phase functions derived for the northen zone and belt are remarkably similar to the phase functions of the corresponding regions in the south, with most of the differences in brightness of the northern and southern features resulting from minor differences in single scattering albedo. Analysis of the Equatorial Region is complicated by the presence of numerous small features, but the phase function required is generally similar to that seen in the more homogeneous regions. Details of the phase functions of the haze and clouds are presented, and the differences between the cloud phase functions at low and high latitudes in red and blue light are discussed.

Doose, L. R.↗
NASA NTRS1994

Global shortwave energy budget at the earth's surface from ERBE observations

A method is proposed to compute the net solar (shortwave) irradiance at the earth's surface from Earth Radiation Budget Experiment (ERBE) data in the S4 format. The S4 data are monthly averaged broadband planetary albedo collected at selected times during the day. Net surface shortwave irradiance is obtained from the shortwave irradiance incident at the top of the atmosphere (known) by subtracting both the shortwave energy flux reflected by the earth-atmosphere system (measured) and the energy flux absorbed by the atmosphere (modeled). Precalculated atmospheric- and surface-dependent functions that characterize scattering and absorption in the atmosphere are used, which makes the method easily applicable and computationally efficient. Four surface types are distinguished, namely, ocean, vegetation, desert, and snow/ice. Over the tropical Pacific Ocean, the estimates based on ERBE data compare well with those obtained from International Satellite Cloud Climatology Project (ISCCP) B3 data. For the 9 months analyzed the linear correlation coefficient and the standard difference between the two datasets are 0.95 and 14 W/sq m (about 6% of the average shortwave irradiance), respectively, and the bias is 15 W/sq m (higher ERBE values). The bias, a strong function of ISCCP satellite viewing zenith angle, is mostly in the ISCCP-based estimates. Over snow/ice, vegetation, and desert no comparison is made with other satellite-based estimates, but theoretical calculations using the discrete ordinate method suggest that over highly reflective surfaces (snow/ice, desert) the model, which accounts crudely for multiple reflection between the surface and clouds, may substantially overestimate the absorbed solar energy flux at the surface, especially when clouds are optically thick. The monthly surface shortwave irradiance fields produced for 1986 exhibit the main features characteristic of the earth's climate. As found in other studies, our values are generally higher than Esbensen and Kushnir's by as much as 80 W/sq m in the tropical oceans. A cloud parameter, defined as the difference between clear-sky and actual irradiances normalized to top-of-atmosphere clear-sky irradiance, is also examined. This parameter, minimally affected by sun zenith angle, is higher in the midlatitude regions of storm tracks than in the intertropical convergence zone (ITCZ), suggesting that, on average, the higher cloud coverage in midlatitudes is more effective at reducing surface shortwave irradiance than opaque, convective, yet sparser clouds in the ITCZ. Surface albedo estimates are realistic, generally not exceeding 0.06 in the ocean, as high as 0.9 in polar regions, and reaching 0.5 in the Sahara and Arabian deserts.

Breon, Francois-Marie↗
NASA NTRS1990

Improving stability and strength characteristics of framed structures with nonlinear behavior

In this paper an optimal design procedure is introduced to improve the overall performance of nonlinear framed structures. The design methodology presented here is a multiple-objective optimization procedure whose objective functions involve the buckling eigenvalues and eigenvectors of the structure. A constant volume with bounds on the design variables is used in conjunction with an optimality criterion approach. The method provides a general tool for solving complex design problems and generally leads to structures with better limit strength and stability. Many algorithms have been developed to improve the limit strength of structures. In most applications geometrically linear analysis is employed with the consequence that overall strength of the design is overestimated. Directly optimizing the limit load of the structure would require a full nonlinear analysis at each iteration which would be prohibitively expensive. The objective of this paper is to develop an algorithm that can improve the limit-load of geometrically nonlinear framed structures while avoiding the nonlinear analysis. One of the novelties of the new design methodology is its ability to efficiently model and design structures under multiple loading conditions. These loading conditions can be different factored loads or any kind of loads that can be applied to the structure simultaneously or independently. Attention is focused on optimal design of space framed structures. Three-dimensional design problems are more complicated to carry out, but they yield insight into real behavior of the structure and can help avoiding some of the problems that might appear in planar design procedure such as the need for out-of-plane buckling constraint. Although researchers in the field of structural engineering generally agree that optimum design of three-dimension building frames especially in the seismic regions would be beneficial, methods have been slow to emerge. Most of the research in this area has dealt with the optimization of truss and plane frame structures.

Pezeshk, Shahram↗
DOE OSTI2020

Predicting the Activity and Selectivity of Bimetallic Metal Catalysts for Ethanol Reforming using Machine Learning

Machine learning is ideally suited for the pattern detection in large uniform datasets, but consistent experimental datasets on catalyst studies are often small. Here we demonstrate how a combination of machine learning and first-principles calculations can be used to extract knowledge from a relatively small set of experimental data. The approach is based on combining a complex machine-learning model trained on an extensive computational library of transition-state energies with simple linear regression models of experimental catalytic activities and selectivities from the literature. Using the combined model, we identify the key C–C bond scission reactions involved in ethanol reforming and perform a computational screening for ethanol reforming on monolayer bimetallic catalysts with architectures TM-Pt-Pt(111) and Pt-TM-Pt(111) (TM = 3d transition metals). The model also predicts four promising catalyst compositions for future experimental studies. In conclusion, the approach is not limited to ethanol reforming but is of general use for the interpretation of experimental observations as well as for the computational discovery of novel catalytic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

SAM: A Modern System Code for Advanced Non-LWR Safety Analysis

The System Analysis Module (SAM), developed at Argonne National Laboratory and by collaborators at other organizations, is for advanced non–light water reactor safety analysis. SAM aims to provide fast-running, modest-fidelity, whole-plant transient analysis capabilities that are essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. To facilitate code development, SAM utilizes the MOOSE object-oriented application framework, its underlying finite element library, and linear and nonlinear solvers to leverage modern advanced software environments and numerical methods. SAM aims to solve tightly coupled physical phenomena, including fission reaction, heat transfer, fluid dynamics, and thermal-mechanical responses in advanced reactor structures, systems, and components with high accuracy and efficiency. Finally, this paper gives an overview of the SAM code development, including goals and functional requirements, physical models, current capabilities, verification and validation, software quality assurance, and examples of simulations for advanced nuclear reactor applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2020

Generation and Calibration of Linear Models of Aircraft with Highly Coupled Aeroelastic and Flight Dynamics

The lightweight structures and unconventional configurations being considered for the next generation of aircraft mean that any effort to predict or control the flight dynamics is impacted by the structural dynamics. One of the most severe forms of coupling between aeroelasticity and flight dynamics is an instability called body freedom flutter. The existing tools often assume a relatively weak effect of structural dynamics on the flight dynamics, and are therefore incapable of modeling strong interactions like body freedom flutter. A method of combining different sources of data traditionally used for aeroelasticity and flight dynamics is described by reconciling many of the differences between these models. By building upon past modeling efforts, a level of familiarity in the approach is achieved. Generally the differences from the traditional approaches are subtle but significant. The traditional frequency domain flutter model in a modal coordinate system is converted to a form consistent with a time domain flight dynamics model. The time domain rational function approximation about a non-inertial coordinate system and the unique constraints for the conversion between the inertial and non-inertial coordinate systems are discussed. A consistent transformation of the states of aeroelastic models to flight dynamics models is derived, which enables the integration of data from higher fidelity computational fluid dynamics models or wind-tunnel testing. The present method of integrating multidisciplinary data was used to create models that compare well with X-56A flight-test data, including conditions past the flutter speed.

Ouellette, Jeffrey↗
DOE OSTI2025

Leveraging operator learning to accelerate convergence of the preconditioned conjugate gradient method

We propose a new deflation strategy to accelerate the convergence of the preconditioned conjugate gradient (PCG) method for solving parametric large-scale linear systems of equations. Unlike traditional deflation techniques that rely on eigenvector approximations or recycled Krylov subspaces, we generate the deflation subspaces using operator learning, specifically the Deep Operator Network (DeepONet). To this aim, we introduce two complementary approaches for assembling the deflation operators. The first approach approximates near-null space vectors of the discrete PDE operator using the basis functions learned by the DeepONet. The second approach directly leverages solutions predicted by the DeepONet. To further enhance convergence, we also propose several strategies for prescribing the sparsity pattern of the deflation operator. Here, a comprehensive set of numerical experiments encompassing steady-state, time-dependent, scalar, and vector-valued problems posed on both structured and unstructured geometries is presented and demonstrates the effectiveness of the proposed DeepONet-based deflated PCG method, as well as its generalization across a wide range of model parameters and problem resolutions.

Deflation↗
DOE OSTI2023

Evaluation of global teleconnections in CMIP6 climate projections using complex networks

In climatological research, the evaluation of climate models is one of the central research subjects. As an expression of large-scale dynamical processes, global teleconnections play a major role in interannual to decadal climate variability. Their realistic representation is an indispensable requirement for the simulation of climate change, both natural and anthropogenic. Therefore, the evaluation of global teleconnections is of utmost importance when assessing the physical plausibility of climate projections. We present an application of the graph-theoretical analysis tool δ-MAPS, which constructs complex networks on the basis of spatio-temporal gridded data sets, here sea surface temperature and geopotential height at 500 hPa. Complex networks complement more traditional methods in the analysis of climate variability, like the classification of circulation regimes or empirical orthogonal functions, assuming a new non-linear perspective. While doing so, a number of technical tools and metrics, borrowed from different fields of data science, are implemented into the δ-MAPS framework in order to overcome specific challenges posed by our target problem. Those are trend empirical orthogonal functions (EOFs), distance correlation and distance multicorrelation, and the structural similarity index. δ-MAPS is a two-stage algorithm. In the first place, it assembles grid cells with highly coherent temporal evolution into so-called domains. In a second step, the teleconnections between the domains are inferred by means of the non-linear distance correlation. We construct 2 unipartite and 1 bipartite network for 22 historical CMIP6 climate projections and 2 century-long coupled reanalyses (CERA-20C and 20CRv3). Potential non-stationarity is taken into account by the use of moving time windows. The networks derived from projection data are compared to those from reanalyses. Our results indicate that no single climate projection outperforms all others in every aspect of the evaluation. But there are indeed models which tend to perform better/worse in many aspects. Differences in model performance are generally low within the geopotential height unipartite networks but higher in sea surface temperature and most pronounced in the bipartite network representing the interaction between ocean and atmosphere.

58 GEOSCIENCES↗
NASA NTRS2007

Using EIGER for Antenna Design and Analysis

EIGER (Electromagnetic Interactions GenERalized) is a frequency-domain electromagnetics software package that is built upon a flexible framework, designed using object-oriented techniques. The analysis methods used include moment method solutions of integral equations, finite element solutions of partial differential equations, and combinations thereof. The framework design permits new analysis techniques (boundary conditions, Green#s functions, etc.) to be added to the software suite with a sensible effort. The code has been designed to execute (in serial or parallel) on a wide variety of platforms from Intel-based PCs and Unix-based workstations. Recently, new potential integration scheme s that avoid singularity extraction techniques have been added for integral equation analysis. These new integration schemes are required for facilitating the use of higher-order elements and basis functions. Higher-order elements are better able to model geometrical curvature using fewer elements than when using linear elements. Higher-order basis functions are beneficial for simulating structures with rapidly varying fields or currents. Results presented here will demonstrate curren t and future capabilities of EIGER with respect to analysis of installed antenna system performance in support of NASA#s mission of exploration. Examples include antenna coupling within an enclosed environment and antenna analysis on electrically large manned space vehicles.

Champagne, Nathan J.↗
NASA NTRS2024

Cognitive Performance in ISS Astronauts on 6-Month Low Earth Orbit Missions

Introduction: Current and future astronauts will endure prolonged exposure to spaceflight hazards and environmental stressors that could compromise cognitive functioning, yet cognitive performance in current missions to the International Space Station remains critically under-characterized. We systematically assessed cognitive performance across 10 cognitive domains in astronauts on 6-month missions to the ISS. Methods: Twenty-five professional astronauts were administered the Cognition Battery as part of National Aeronautics and Space Administration (NASA) Human Research Program Standard Measures Cross-Cutting Project. Cognitive performance data were collected at five mission phases: pre-flight, early flight, late flight, early post-flight, and late post-flight. We calculated speed and accuracy scores, corrected for practice effects, and derived z-scores to represent deviations in cognitive performance across mission phases from the sample’s mean baseline (i.e., pre-flight) performance. Linear mixed models with random subject intercepts and pairwise comparisons examined the relationships between mission phase and cognitive performance. Results: Cognitive performance was generally stable over time with some differences observed across mission phases for specific subtests. There was slowed performance observed in early flight on tasks of processing speed, visual working memory, and sustained attention. We observed a decrease in risk-taking propensity during late flight and post-flight mission phases. Beyond examining group differences, we inspected scores that represented a significant shift from the sample’s mean baseline score, revealing that 11.8% of all flight and post-flight scores were at or below 1.5 standard deviations below the sample’s baseline mean. Finally, exploratory analyses yielded no clear pattern of associations between cognitive performance and either sleep or ratings of alertness. Conclusions: There was no evidence for a systematic decline in cognitive performance for astronauts on a 6-month missions to the ISS. Some differences were observed for specific subtests at specific mission phases, suggesting that processing speed, visual working memory, sustained attention, and risk-taking propensity may be the cognitive domains most susceptible to change in Low Earth Orbit for high performing, professional astronauts. We provide descriptive statistics of pre-flight cognitive performance from 25 astronauts, the largest published preliminary normative database of its kind to date, to help identify significant performance decrements in future samples.

Data curation↗
DOE OSTI2021

Functional Principal Component Analysis of Radio–Optical Reference Frame Tie

The Gaia optical reference frame is intrinsically undefined with respect to global orientation and spin, so it needs to be anchored in the radio-based International Celestial Reference Frame (ICRF) to provide a referenced and quasi-inertial celestial coordinate system. The link between the two fundamental frames is realized through two samples of distant extragalactic sources, mostly active galactic nuclei and quasars, but only the smaller sample of radio-loud ICRF sources with optical counterparts is available to determine the mutual orientation. The robustness of this link can be mathematically formulated in the framework of functional principal component analysis using a set of vector spherical harmonics to represent the differences in celestial positions of the common objects. The weakest eigenvectors are computed, which describe the greatest deficiency of the link. The deficient or poorly determined terms are specific vector fields on the sphere that carry the largest errors of absolute astrometry using Gaia in reference to the ICRF. This analysis provides guidelines for the future development of the ICRF maximizing the accuracy of the link over the entire celestial sphere. A measure of the robustness of a least-squares solution, which can be applied to any linear model fitting problem, is introduced to help discriminate between reference frame tie models of different degrees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Toward witnessing molecular exciton entanglement from spectroscopy

Entanglement is a defining feature of quantum mechanics that can be a resource in engineered and natural systems, but measuring entanglement in experiment remains elusive especially for large chemical systems. Most practical approaches require determining and measuring a suitable entanglement witness which provides some level of information about the entanglement structure of the probed state. A fundamental quantity of quantum metrology is the quantum Fisher information (QFI), which is a rigorous witness of multipartite entanglement that can be evaluated from linear response functions for certain states. Here, in this paper, we explore measuring the QFI of molecular exciton states of the first-excitation subspace from spectroscopy. In particular, we utilize the fact that the linear response of a pure state subject to a weak electric field over all possible driving frequencies encodes the variance of the collective dipole moment in the probed state, which is a valid measure for QFI. The systems that are investigated include the molecular dimer, N-site linear aggregate with nearest-neighbor coupling, and N-site circular aggregate, all modeled as a collection of interacting qubits. Our theoretical analysis shows that the variance of the collective dipole moment in the brightest dipole-allowed eigenstate is the maximum QFI. The optical response of a thermally equilibrated state in the first-excitation subspace is also a valid QFI. Theoretical predictions of the measured QFI for realistic linear dye aggregates as a function of temperature and energetic disorder due to static variations of the host matrix show that two- to three-partite entanglement is realizable. This paper lays some groundwork and inspires measurement of multipartite entanglement of molecular excitons with ultrafast pump-probe experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

The toughest animals of the Earth versus global warming: Effects of long‐term experimental warming on tardigrade community structure of a temperate deciduous forest

Abstract Understanding how different taxa respond to global warming is essential for predicting future changes and elaborating strategies to buffer them. Tardigrades are well known for their ability to survive environmental stressors, such as drying and freezing, by undergoing cryptobiosis and rapidly recovering their metabolic function after stressors cease. Determining the extent to which animals that undergo cryptobiosis are affected by environmental warming will help to understand the real magnitude climate change will have on these organisms. Here, we report on the responses of tardigrades within a five‐year‐long, field‐based artificial warming experiment, which consisted of 12 open‐top chambers heated to simulate the projected effects of global warming (ranging from 0 to 5.5°C above ambient temperature) in a temperate deciduous forest of North Carolina (USA). To elucidate the effects of warming on the tardigrade community inhabiting the soil litter, three community diversity indices (abundance, species richness, and Shannon diversity) and the abundance of the three most abundant species ( Diphascon pingue , Adropion scoticum , and Mesobiotus sp.) were determined. Their relationships with air temperature, soil moisture, and the interaction between air temperature and soil moisture were tested using Bayesian generalized linear mixed models. Despite observed negative effects of warming on other ground invertebrates in previous studies at this site, long‐term warming did not affect the abundance, richness, or diversity of tardigrades in this experiment. These results are in line with previous experimental studies, indicating that tardigrades may not be directly affected by ongoing global warming, possibly due to their thermotolerance and cryptobiotic abilities to avoid negative effects of stressful temperatures, and the buffering effect on temperature of the soil litter substrate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Lectures on statistical mechanics

Presented here is a transcription of the lecture notes from Professor Allan N. Kaufman’s graduate statistical mechanics course Physics 212A and 212B at the University of California Berkeley from the 1972–1973 academic year. 212A addressed equilibrium statistical mechanics with topics: fundamentals (micro-canonical and sub-canonical ensembles, adiabatic law and action conservation, fluctuations, pressure, and virial theorem), classical fluids and other systems (equation of state, deviations from ideality, virial coefficients and van der Waals potential, canonical ensemble and partition function, quasistatic evolution, grand-canonical ensemble and partition function, chemical potential, simple model of a phase transition, quantum virial expansion, numerical simulation of equations of state, and phase transition), chemical equilibrium (systems with multiple species and chemical reactions, law of mass action, Saha equation, chemical equilibrium including ionization and excited states), and long-range interactions (including Coulomb, dipole, and gravitational interactions, Debye–Hückel theory, and shielding). 212B addressed nonequilibrium statistical mechanics with topics: fundamentals (definitions: realizations, moments, characteristic function, and discrete variables), Brownian motion (Langevin equation, fluctuation–dissipation theorem, spatial diffusion, Boltzmann’s H-theorem), Liouville and Klimontovich equations, Landau equation (derivation, elaboration, and H-theorem, and irreversibility), Markov processes and Fokker–Planck equation (derivations of the Fokker–Planck equation and a master equation), linear response and transport theory (linear Boltzmann equation, linear response theory of Kubo and Mori, relation of entropy production to electrical conductivity, transport relations and coefficients, normal mode solutions of the transport equations, sketch of a generalized Langevin equation method for transport theory), and an introduction to nonequilibrium quantum statistical mechanics.

plasma dynamics↗