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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C 36 Fullerene and an Iron Porphyrin Model Complex

We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wave function with essential symmetry breaking. Essential symmetry breaking was first introduced by Lee and Head-Gordon [ Phys. Chem. Chem. Phys. 2019, 21, 4763-4778, 10.1039/C8CP07613H]. We utilized essential complex and time-reversal symmetry breaking with ph-AFQMC to compute the triplet–singlet energy gap in the TS12 set. We found statistically better performance of ph-AFQMC with complex-restricted orbitals than with spin-unrestricted orbitals. We then showed the utilization of essential spin symmetry breaking when computing the singlet–triplet gap of a known biradicaloid, C 36 . ph-AFQMC with spin-unrestricted Hartree–Fock (ph-AFQMC+UHF) fails catastrophically even with spin-projection and predicts no biradicaloid character. With approximate Brueckner orbitals obtained from regularized orbital-optimized second-order Møller–Plesset perturbation theory (κ-OOMP2), ph-AFQMC quantitatively captures strong biradicaloid character of C 36 . Lastly, we applied ph-AFQMC to the computation of the quintet–triplet gap in a model iron porphyrin complex where brute-force methods with a small active space fail to capture the triplet ground state. We show unambiguously that neither triplet nor quintet is strongly correlated using UHF, κ-OOMP2, and coupled-cluster with singles and doubles (CCSD) performed on UHF and κ-OOMP2 orbitals. There is no essential symmetry breaking in this problem. By virtue of this, we were able to perform UHF+ph-AFQMC reliably with a cc-pVTZ basis set and predicted a triplet ground state for this model geometry. The largest ph-AFQMC in this work correlated 186 electrons in 956 orbitals. Our work highlights the utility, scalability, and accuracy of ph-AFQMC with a single-determinant trial wave function with essential symmetry breaking for systems mainly dominated by dynamical correlation with little static correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Data-driven linear time advance operators for the acceleration of plasma physics simulation

In this study, we demonstrate the application of data-driven linear operator construction for time advance with a goal of accelerating plasma physics simulation. We apply dynamic mode decomposition (DMD) to data produced by the nonlinear SOLPS-ITER (Scrape-off Layer Plasma Simulator - International Thermonuclear Experimental Reactor) plasma boundary code suite in order to estimate a series of linear operators and monitor their predictive accuracy via online error analysis. We find that this approach defines when these dynamics can be represented by a sequence of approximate linear operators and is essential for providing consistent projections when compared to an unconstrained application. For linear diffusion and advection–diffusion fluid test problems, we construct and apply operators within explicit and implicit time advance schemes, demonstrating that stability can be robustly guaranteed in each case. We further investigate the use of the linear time advance operators within several integration methods including forward Euler, backward Euler, and the matrix exponential. The application of this method to simulation data from SOLPS-ITER, with varying levels of Markov chain Monte Carlo numerical noise, shows that constrained DMD operators yield a capability to identify, extract, and integrate a (slow) subset of the present timescales. Example applications show that for projected speedup factors of [Formula: see text], and [Formula: see text], a mean relative error of 3%, 5%, and 8% and maximum relative error less than 20% are achievable, which appears acceptable for typical SOLPS-ITER steady-state simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Theoretical investigation of gas-surface interactions

The goal of this project was to develop computational tools for the calculation of the electronic structure of molecules containing heavy atoms, and to use these tools in the study of catalytic processes, with the overall objective of gaining an understanding of the catalytic process which could be used to design more efficient catalysts. The main catalytic system of interest was the combustion of hydrogen on platinum surfaces. Under this project, a flexible Dirac-Hartree-Fock (DHF) program has been developed, a code to calculate DHF correlation energies at the second-order Moeller-Plesset perturbation (PP2) level is almost complete, and code to include correlation at the MCSCF and MCSCF/MP2 level is planned. The tools so far developed have been validated and used to calibrate some more approximate methods, and applied to investigate the importance of relativistic effects in the bonding of hydrogen to platinum.

Dyall, Kenneth G.↗
DOE OSTI2022

A Causal Approach to Integrate Component Health Data into System Reliability Models

Two of the challenges of current plant reliability approaches are the ability to integrate plant health data, and to support decision making. Condition based data and diagnostic/prognostic information are in fact not considered into plant reliability models to inform system engineers on the most critical components. Currently, the propagation of quantitative health data from the component to the system level is a challenge given the diverse nature/structure of the data. On the other hand, plant reliability methods (which are typically based on fault-trees or reliability block diagrams) can effectively propagate data from the component to the system level, but values of failure rates or failure probabilities are an approximated integral representation of the past industry-wide operational experience, and it neglects the present component health status (e.g., diagnostic and condition-based data) and health projection (when available from prognostic data). Our first claim is that system reliability models should propagate health information from the component to the system/plant level in order to provide a quantitative snapshot of system/plant health and identify the most critical components. Our second claim is that component health should be informed solely by that specific component current and historical performance data and should not be an approximated integral representation of the past industry-wide operational experience. This paper is directly supporting these two claims by proposing a different approach to perform reliability modeling which relies on available component diagnostic, prognostic and condition-based data to measure component health, and it propagates this information through fault tree models. The propagation of health data from the component to the system level is performed not in terms of probability, but in terms of margins where margin is defined as the “distance” between the present actual status and an undesired event (e.g., failure or unacceptable performance). Through a cause-effect lens, while classical reliability models target the effect associated to a component performance, a margin-based approach focuses on the cause of an undesired component performance (i.e., component health). Hence, thinking of reliability in terms of margins implies decision making based on causal reasoning. We will show how fault tree models can be solved using a margin language and how this process can effectively assist system engineers to identify the most critical components.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

TARDIS: Acelerating TVAC Transitions

"Large spacecraft components, including instruments, require long durations to transition between temperature plateaus during TVAC (Thermal Vacuum) testing. This is especially true for cryogenic instruments whose operating temperatures are extremely low. Due to the T4 relation, using radiative heat transfer alone for temperature transitions to cryogenic temperatures is extremely time consuming. The Wide Field Instrument (WFI) on the upcoming Roman Space Telescope (RST) is one such cryogenic instrument. The TARDIS (Thermal Acceleration Rate Device for Integrated Systems) is a heat switch device which will be used during the WFI TVAC test campaign in order to decrease WFI transition times. Over the course of the planned ___ week WFI instrument-level TVAC testing, TARDIS is being estimated to save ___ days of test time. By reducing the total TVAC duration, TARDIS is providing significant cost and schedule savings to the RST WFI project. Based on the successful design of the LUCY L’Ralph AZQ Heat Switch, TARDIS can provide both high conductivity for temperature transitions and low conductivity Zero-Q for thermal balances. This is achieved by use of a mechanical clamp heat switch and actively controlled cold plate. Using this method, TARDIS is estimated to be able to change its conductance from approximately 0.20 W/K to ¬¬0.002 W/K, for a turndown ratio of 100. This paper details the design, analysis, and testing of TARDIS. It also previews the operation of TARDIS in the upcoming WFI TVAC test campaign. "

TVAC, Heat Switch↗
NASA NTRS2016

K-Shell Photoabsorption and Photoionisation of Trace Elements I. Isoelectronic Sequences With Electron Number 3< or = N < or = 11

Context. With the recent launching of the Hitomi X-ray space observatory, K lines and edges of chemical elements with low cosmic abundances, namely F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn, can be resolved and used to determine important properties of supernova remnants, galaxy clusters and accreting black holes and neutron stars.Aims. The second stage of the present ongoing project involves the computation of the accurate photoabsorption and photoionisation cross sections required to interpret the X-ray spectra of such trace elements.Methods. Depending on target complexity and computer tractability, ground-state cross sections are computed either with the close-coupling Breit-Pauli R-matrix method or with the autostructure atomic structure code in the isolated-resonance approximation. The intermediate-coupling scheme is used whenever possible. In order to determine a realistic K-edge behaviour for each species, both radiative and Auger dampings are taken into account, the latter being included in the R-matrix formalism by means of an optical potential.Results. Photoabsorption and total and partial photoionisation cross sections are reported for isoelectronic sequences with electron numbers 3< or = N< or = 11. The Na sequence (N=11) is used to estimate the contributions from configurations with a 2s hole (i.e. [2s]) and those containing 3d orbitals, which will be crucial when considering sequences with N 11.Conclusions. It is found that the [2s/u] configurations must be included in the target representations of species with N> 11 as they contribute significantly to the monotonic background of the cross section between the L and K edges. Configurations with 3d orbitals are important in rendering an accurate L edge, but they can be practically neglected in the K-edge region.

atomic data / X-rays: general↗
NASA NTRS2000

Intercomparison of Models Representing Direct Shortwave Radiative Forcing by Sulfate Aerosols

The importance of aerosols as agents of climate change has recently been highlighted. However, the magnitude of aerosol forcing by scattering of shortwave radiation (direct forcing) is still very uncertain even for the relatively well characterized sulfate aerosol. A potential source of uncertainty is in the model representation of aerosol optical properties and aerosol influences on radiative transfer in the atmosphere. Although radiative transfer methods and codes have been compared in the past, these comparisons have not focused on aerosol forcing (change in net radiative flux at the top of the atmosphere). Here we report results of a project involving 12 groups using 15 models to examine radiative forcing by sulfate aerosol for a wide range of values of particle radius, aerosol optical depth, surface albedo, and solar zenith angle. Among the models that were employed were high and low spectral resolution models incorporating a variety of radiative transfer approximations as well as a line-by-line model. The normalized forcings (forcing per sulfate column burden) obtained with the several radiative transfer models were examined, and the discrepancies were characterized. All models simulate forcings of comparable amplitude and exhibit a similar dependence on input parameters. As expected for a non-light-absorbing aerosol, forcings were negative (cooling influence) except at high surface albedo combined with small solar zenith angle. The relative standard deviation of the zenith-angle-averaged normalized broadband forcing for 15 models-was 8% for particle radius near the maximum in this forcing (approx. 0.2 microns) and at low surface albedo. Somewhat greater model-to-model discrepancies were exhibited at specific solar zenith angles. Still greater discrepancies were exhibited at small particle radii and much greater discrepancies were exhibited at high surface albedos, at which the forcing changes sign; in these situations, however, the normalized forcing is quite small quite small. Discrepancies among the models arise from inaccuracies in Mie calculations, differing treatment of the angular scattering phase function, differing wavelength and angular resolution, and differing treatment of multiple scattering. These results imply the need for standardized radiative transfer methods tailored to the direct aerosol forcing problem. However, the relatively small spread in these results suggests that the uncertainty in forcing arising from the treatment of radiative forcing of a well-characterized aerosol at well-specified surface albedo is smaller than some of the other sources of uncertainty in estimates of direct forcing by anthropogenic sulfate aerosols and anthropogenic aerosols generally.

Boucher, O.↗
NASA NTRS1988

HOST turbine heat transfer program summary

The objectives of the HOST Turbine Heat Transfer subproject were to obtain a better understanding of the physics of the aerothermodynamic phenomena and to assess and improve the analytical methods used to predict the flow and heat transfer in high temperature gas turbines. At the time the HOST project was initiated, an across-the-board improvement in turbine design technology was needed. A building-block approach was utilized and the research ranged from the study of fundamental phenomena and modeling to experiments in simulated real engine environments. Experimental research accounted for approximately 75 percent of the funding with the remainder going to analytical efforts. A healthy government/industry/university partnership, with industry providing almost half of the research, was created to advance the turbine heat transfer design technology base.

Heat transfer↗
NASA NTRS1994

Analysis of cylindrical wrap-around and doubly conformal patch antennas by way of the finite element-artificial absorber method

The goal of this project was to develop analysis codes for computing the scattering and radiation of antennas on cylindrically and doubly conformal platforms. The finite element-boundary integral (FE-BI) method has been shown to accurately model the scattering and radiation of cavity-backed patch antennas. Unfortunately extension of this rigorous technique to coated or doubly curved platforms is cumbersome and inefficient. An alternative approximate approach is to employ an absorbing boundary condition (ABC) for terminating the finite element mesh thus avoiding use of a Green's function. A FE-ABC method is used to calculate the radar cross section (RCS) and radiation pattern of a cavity-backed patch antenna which is recessed within a metallic surface. It is shown that this approach is accurate for RCS and antenna pattern calculations with an ABC surface displaced as little as 0.3 lambda from the cavity aperture. These patch antennas may have a dielectric overlay which may also be modeled with this technique.

Volakis, J. L.↗
NASA NTRS1988

Review and assessment of the database and numerical modeling for turbine heat transfer

The objectives of the HOST Turbine Heat Transfer subproject were to obtain a better understanding of the physics of the aerothermodynamic phenomena and to assess and improve the analytical methods used to predict the flow and heat transfer in high-temperature gas turbines. At the time the HOST project was initiated, an across-the-board improvement in turbine design technology was needed. A building-block approach was utilized and the research ranged from the study of fundamental phenomena and modeling to experiments in simulated real engine environments. Experimental research accounted for approximately 75 percent of the funding while the analytical efforts were approximately 25 percent. A healthy government/industry/university partnership, with industry providing almost half of the research, was created to advance the turbine heat transfer design technology base.

Gladden, H. J.↗
NASA NTRS1989

Review and assessment of the database and numerical modeling for turbine heat transfer

The objectives of the NASA Hot Section Technology (HOST) Turbine Heat Transfer subproject were to obtain a better understanding of the physics of the aerothermodynamic phenomena and to assess and improve the analytical methods used to predict the flow and heat transfer in high-temperature gas turbines. At the time the HOST project was initiated, an across-the-board improvement in turbine design technology was needed. A building-block approach was utilized and the research ranged from the study of fundamental phenomena and modeling to experiments in simulated real engine environments. Experimental research accounted for approximately 75 percent of the funding while the analytical efforts were approximately 25 percent. A healthy government/industry/university partnership, with industry providing almost half of the research, was created to advance the turbine heat transfer design technology base.

H J Gladden↗
DOE OSTI2023

Reliability modeling in a predictive maintenance context: A margin-based approach

Current system reliability methods (typically based on fault trees or reliability block diagrams) can effectively propagate reliability data from the asset to the system level in order to identify system critical points. However, employed asset reliability data are an approximated integral representation of the past industrywide operational experience, and they neglect the present asset health status (available, for example, from online monitoring data and diagnostic assessments) and forecasted health projection (when available from prognostic models). Asset health should be informed solely by that specific asset’s current and historical performance data and should not be an approximated integral representation of the past industrywide operational experience (as currently performed by system reliability models through Bayesian updating processes). Sensor data, diagnostic assessments, and prognostic assessments are in fact not considered in plant reliability models used to inform system engineers on the most critical assets. In addition, the propagation of quantitative health data from the asset to the system level is a challenge given the diverse nature and structure of health data elements (e.g., vibration spectra, temperature readings, expected failure time). Ideally, in a predictive maintenance context, system reliability models should support decision making by propagating available health information from the asset to the system level in order to provide a quantitative snapshot of system health and identify the most critical assets. Here, this paper is directly addressing these two goals by proposing a different approach for reliability modeling that relies on asset diagnostic and prognostic assessments, along with monitoring data to measure asset health. The propagation of health data from the asset to the system level is performed through fault tree models not in probability terms, but in terms of margin where margin is the “distance” between the present status and an undesired event (e.g., failure or unacceptable performance). Through a cause-effect lens, while classical reliability models target the effect associated with asset performance, a margin-based approach focuses on the cause of an undesired asset performance (i.e., its health). Hence, thinking of reliability in terms of margins implies decision-making based on causal reasoning. We will show how fault tree models can be solved using a margin language and how this process can effectively assist system engineers to identify the most critical assets.

97 - MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Space Shuttle Solid Rocket Booster Lightweight Recovery System

The cancellation of the Advanced Solid Rocket Booster Project and the earth-to-orbit payload requirements for the Space Station dictated that the National Aeronautics and Space Administration (NASA) look at performance enhancements from all Space Transportation System (STS) elements (Orbiter Project, Space Shuttle Main Engine Project, External Tank Project, Solid Rocket Motor Project, & Solid Rocket Booster Project). The manifest for launching of Space Station components indicated that an additional 12-13000 pound lift capability was required on 10 missions and 15-20,000 pound additional lift capability is required on two missions. Trade studies conducted by all STS elements indicate that by deleting the parachute Recovery System (and associated hardware) from the Solid Rocket Boosters (SRBS) and going to a lightweight External Tank (ET) the 20,000 pound additional lift capability can be realized for the two missions. The deletion of the parachute Recovery System means the loss of four SRBs and this option is two expensive (loss of reusable hardware) to be used on the other 10 Space Station missions. Accordingly, each STS element looked at potential methods of weight savings, increased performance, etc. As the SRB and ET projects are non-propulsive (i.e. does not have launch thrust elements) their only contribution to overall payload enhancement can be achieved by the saving of weight while maintaining adequate safety factors and margins. The enhancement factor for the SRB project is 1:10. That is for each 10 pounds saved on the two SRBS; approximately 1 additional pound of payload in the orbiter bay can be placed into orbit. The SRB project decided early that the SRB recovery system was a prime candidate for weight reduction as it was designed in the early 1970s and weight optimization had never been a primary criteria.

Wolf, Dean↗
NASA NTRS1998

Development of a Woven-Grid Quasi-Bipolar Battery

This report describes an analytical and experimental investigation of AeroVironment's Quasi-Bipolar battery concept. The modelling/battery design part of the study demonstrates that there is a trade-off between thermal and specified electrical performance. Even so, quasi-bipolar batteries can be designed, with ten times better thermal uniformity, that meet or exceed current state-of-the-art hybrid-electric vehicle battery pack performance, even using the same active materials. The thermal uniformity, power, and energy for these quasi-bipolar battery packs is projected to be very good. The experimental part of the investigation demonstrates the concept of the quasi-bipolar plate applied to a lead foil current collector wrapping around two sides of an inexpensive plastic film core. Approximately 50 quasi-biplate samples were fabricated using a hot laminating press. Hot lamination with "texture" between the plastic and lead shows some promise as a low cost method for fabricating the plates. Five of these plates were assembled into two cells plus one two-cell battery. Data from these test cells were compared with existing data for similar true bipolar batteries. The positive side of the plates exhibited corrosion where not protected by the active material.

Tokumaru, P.↗
DOE OSTI2023

Comparison of methods to estimate aerosol effective radiative forcings in climate models

Abstract. Uncertainty in the effective radiative forcing (ERF) of climate primarily arises from the unknown contribution of aerosols, which impact radiative fluxes directly and through modifying cloud properties. Climate model simulations with fixed sea surface temperatures but perturbed atmospheric aerosol loadings allow for an estimate of how strongly the planet's radiative energy budget has been perturbed by the increase in aerosols since pre-industrial times. The approximate partial radiative perturbation (APRP) technique further decomposes the contributions to the direct forcing due to aerosol scattering and absorption and to the indirect forcing due to aerosol-induced changes in cloud scattering, amount, and absorption, as well as the effects of aerosols on surface albedo. Here we evaluate previously published APRP-derived estimates of aerosol effective radiative forcings from these simulations conducted in the sixth phase of the Coupled Model Intercomparison Project (CMIP6) and find that they are biased as a result of two large coding errors that – in most cases – fortuitously compensate. The most notable exception is the direct radiative forcing from absorbing aerosols, which is more than 40 % larger averaged across CMIP6 models in the present study. Correcting these biases eliminates the residuals and leads to better agreement with benchmark estimates derived from double calls to the radiation code. The APRP method – when properly implemented – remains a highly accurate and efficient technique for diagnosing aerosol ERF in cases where double radiation calls are not available, and in all cases it provides quantification of the individual contributors to the ERF that are highly useful but not otherwise available.

58 GEOSCIENCES↗
NASA NTRSDate not supplied

Designing the Design Process for Early Problem Discovery for a Complex Aeronautics Systems Challenge

The earliest stage in the innovation lifecycle, problem formulation, is crucial for setting direction in an innovation effort. When faced with an interesting problem, engineers commonly assume the approximate solution area and focus on ideating innovative solutions. However, in this project, NASA and their contracted partner, Accenture, collaboratively conducted problem discovery to ensure that solutioning efforts were focused on the right problems, for the right users, and addressing the most critical needs—in this case, exploring weather tolerant operations (WTO) to further urban air mobility (UAM) – known as UAM WTO. The project team leveraged generative, qualitative methods to understand the ecosystem, players, and where challenges in the industry are inhibiting development. The complexity of the problem area required that the team constantly observe and iterate on problem discovery, effectively “designing the design process.” This report discusses the approach, methodologies, and selected results, including insights on the application of early-stage design methodologies to a complex, system-level problem.

Problem formulation↗
DOE OSTI2021

FY21 Proxy App Suite Release: Report for ECP Proxy App Project Milestone ADCD504-12

The FY21 Proxy App Suite Release milestone includes the following activities: Curate a collection of proxy applications that represents the breadth of ECP applications, including application domains, programming models, supporting libraries, numerical methods, etc. Identify gaps in coverage and work with application teams to commission or develop proxies to cover gaps. From within this collection, designate the "ECP Proxy Application Suite" of 12-15 proxies that balance breadth of coverage with ease of use and quality of implementation. Also designate approximately 8-10 proxies to form the \ECP Machine Learning Proxy Suite". The ML suite will represent algorithms, use cases, and programming methods typically used by ECP science workloads to incorporate machine learning into their workflows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗