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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Macro-Scale Findings of the DebriSat Debris Field Obtained from X-Rays of the Catch Panels

The DebriSat project analyzes the debris from a hypervelocity impact test conducted on a 56 kg-simulated satellite target in 2014. Its purpose is to generate a comprehensive database of the size, mass, material, shape, and the radar and optical properties of fragments generated from orbital collisions of modern-built spacecraft. Three hundred ninety-one foam catch panels from the DebriSat test have been X-rayed to locate the particles within them for subsequent extraction and assessment. The data from the tens of thousands of extracted particles has heretofore been the focus of the debris assessment. The work presented here connects the X-ray sample location images to reconstruct the 3D distribution of the entire fragment cloud. Although some errors are inherent to the process, this 3D database is valuable for qualitative studies of size and energy distributions. Further, the 3D database can indicate the extent of bending or breaking of the fragments as they decelerated to full capture. By virtue of its full sphere perspective, the 3D database allows graphical insight to the physics of the collision and breakup. This 3D representation has been developed as a “point and click” graphical interface to retrieve the full data set on individual recovered and assessed fragments within the growing database. Overall, this macro-level screening technique has added enormous insight to the experiment in unexpected ways.

Allen, Anthony↗
NASA NTRS1990

Knowledge management: An abstraction of knowledge base and database management systems

Artificial intelligence application requirements demand powerful representation capabilities as well as efficiency for real-time domains. Many tools exist, the most prevalent being expert systems tools such as ART, KEE, OPS5, and CLIPS. Other tools just emerging from the research environment are truth maintenance systems for representing non-monotonic knowledge, constraint systems, object oriented programming, and qualitative reasoning. Unfortunately, as many knowledge engineers have experienced, simply applying a tool to an application requires a large amount of effort to bend the application to fit. Much work goes into supporting work to make the tool integrate effectively. A Knowledge Management Design System (KNOMAD), is described which is a collection of tools built in layers. The layered architecture provides two major benefits; the ability to flexibly apply only those tools that are necessary for an application, and the ability to keep overhead, and thus inefficiency, to a minimum. KNOMAD is designed to manage many knowledge bases in a distributed environment providing maximum flexibility and expressivity to the knowledge engineer while also providing support for efficiency.

Riedesel, Joel D.↗
NASA NTRS1974

The nu sub 9 fundamental of ethane - Integrated intensity and band absorption measurements with application to the atmospheres of the major planets

Measurements of the absolute intensity and integrated band absorption have been performed for the nu sub 9 fundamental band of ethane. The intensity is found to be about 34 per sq cm per atm at STP, and this is significantly higher than previous estimates. It is shown that a Gaussian profile provides an empirical representation of the apparent spectral absorption coefficient. Employing this empirical profile, a simple expression is derived for the integrated band absorption, which is in excellent agreement with experimental values. The band model is then employed to investigate the possible role of ethane as a source of thermal infrared opacity within the atmospheres of Jupiter and Saturn, and to interpret qualitatively observed brightness temperatures for Saturn.

Varanasi, P.↗
DOE OSTI2024

Computing the solubility of argon and xenon in molten sodium chloride and potassium chloride salts

Molten salt reactors (MSRs) offer significant advancements in nuclear reactor safety and efficiency by operating at higher temperatures and lower pressures compared to traditional reactors. A critical aspect of MSR operation involves understanding the solubility of fission byproducts, particularly noble gases, in the molten salts used. This study employs molecular dynamics (MD) simulations to compute Henry’s law constants and enthalpies of solvation for argon and xenon in molten sodium chloride (NaCl) and potassium chloride (KCl). We developed a new pairwise potential for the noble gas and salt interactions based on first principles calculations. We then used this potential to calculate Henry’s law constants of the two gases in the molten salts, which were modeled using both a rigid ion model (RIM) and a polarizable ion model (PIM). The solubility calculations, performed using the Widom insertion method, show qualitative agreement with limited experimental data, highlighting the temperature dependence and greater solubility of both gases in KCl compared to NaCl. Additionally, free volume analysis elucidated the role of available space within the molten salts in governing solubility trends. Our findings suggest that PIM trajectories provide more reliable predictions for noble gas solubility than RIM due to their accurate density representation. Furthermore, these results enhance understanding of gas solubility in MSR environments, and the methods can be readily extended to other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A linked-scale coupled model of mass erosion and redistribution in plasma-exposed micro-foam surfaces

Surface evolution due to exposure to harsh environments is of importance in many scientific and technological applications. In plasma-exposed materials, the surface receives charged particles from the plasma, leading to a series of processes that drive the system far from equilibrium and may lead to the severe deterioration of the surface properties. Although surface morphological changes are driven by atomic collisions taking place over picoseconds and nanometers, these processes result in mass loss and redistribution of matter over much larger length and time scales. This necessitates a multi-scale approach capable of capturing the range of processes linking primary atomic collision events with engineering-level surface geometry changes. In this paper, we develop a computational model to simulate the morphological evolution and effective erosion rate of micro-architected tungsten foams during low-energy plasma ion bombardment. Furthermore, the model acts on several length scales, with the energy and angular dependence of the sputtering yield of flat tungsten surfaces determined using the SRIM code based on the binary collision approximation. This information is introduced into a low-fluence, short-term Monte Carlo raytracing model, and further into a high-fluence, long-term particle transport model. In the latter, material particles representing billions of atoms are described in a digitized 3-D representation of the foam structure from X-ray tomography data, and are sputtered off and redeposited using the atomistic information. We show that the redeposition of sputtered atoms leads to partial self-healing in the bottom layers with a sharp reduction in the sputtering coefficient of low density foams, roughly 25% of the solid W value. This is in qualitative agreement with recent experiments on low porosity W structures. At high fluence, the foam structure degrades considerably as there are fewer ligaments available to recapture sputtered atoms and, consequently, the sputtering rate increases again.

36 MATERIALS SCIENCE↗
NASA NTRS1977

A qualitative assessment of a random process proposed as an atmospheric turbulence model

A random process is formed by the product of two Gaussian processes and the sum of that product with a third Gaussian process. The resulting total random process is interpreted as the sum of an amplitude modulated process and a slowly varying, random mean value. The properties of the process are examined, including an interpretation of the process in terms of the physical structure of atmospheric motions. The inclusion of the mean value variation gives an improved representation of the properties of atmospheric motions, since the resulting process can account for the differences in the statistical properties of atmospheric velocity components and their gradients. The application of the process to atmospheric turbulence problems, including the response of aircraft dynamic systems, is examined. The effects of the mean value variation upon aircraft loads are small in most cases, but can be important in the measurement and interpretation of atmospheric turbulence data.

Sidwell, K.↗
DOE OSTI2023

Explainability and extrapolation of machine learning models for predicting the glass transition temperature of polymers

Abstract Machine learning (ML) offers promising tools to develop surrogate models for polymers' structure–property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers. The accuracy of such ML models appears to depend on the feature space representation of polymers, the range of training data, and learning algorithms. Here, we establish connections between these factors for predicting the glass transition temperature (T g ) of polymers. Our analysis suggests linear models with fewer fitting parameters are as accurate as nonlinear models with many hidden and unexplainable parameters. Also, the performance of a monomer topology‐based ML model is found to be qualitatively identical to that of a physicochemical descriptor‐based ML model. We find that the ML models's performance in the extrapolative region is enhanced as the property range of the training data increases. Moreover, we establish newT g – polymer chemistry correlations via ML. Our work illustrates how ML can advance the fundamental understanding of polymer structure–property correlations and its efficacy for extrapolation problems.

Polymer Science↗
NASA NTRS1987

Frequency-response identification of XV-15 tilt-rotor aircraft dynamics

The timely design and development of the next generation of tilt-rotor aircraft (JVX) depend heavily on the in-depth understanding of existing XV-15 dynamics and the availability of fully validated simulation models. Previous studies have considered aircraft and simulation trim characteristics, but analyses of basic flight vehicle dynamics were limited to qualitative pilot evaluation. The present study has the following objectives: documentation and evaluation of XV-15 bare-airframe dynamics; comparison of aircraft and simulation responses; and development of a validated transfer-function description of the XV-15 needed for future studies. A nonparametric frequency-response approach is used which does not depend on assumed model order or structure. Transfer-function representations are subsequently derived which fit the frequency responses in the bandwidth of greatest concern for piloted handling-qualities and control-system applications.

Tischler, Mark B.↗
DOE OSTI2022

Renormalization of excitonic properties by polar phonons

Here we employ quasiparticle path integral molecular dynamics to study how the excitonic properties of model semiconductors are altered by electron–phonon coupling. We describe ways within a path integral representation of the system to evaluate the renormalized mass, binding energy, and radiative recombination rate of excitons in the presence of a fluctuating lattice. To illustrate this approach, we consider Fröhlich-type electron–phonon interactions and employ an imaginary time influence functional to incorporate phonon-induced effects nonperturbatively. The effective mass and binding energies are compared with perturbative and variational approaches, which provide qualitatively consistent trends. We evaluate electron-hole recombination rates as mediated through both trap-assisted and bimolecular processes, developing a consistent statistical mechanical approach valid in the reaction limited regime. These calculations demonstrate how phonons screen electron–hole interactions, generically reducing exciton binding energies and increasing their radiative lifetimes.

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

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method less common, even though we can consider the Dirac Hartree--Fock Hamiltonian the ``ground truth" of electronic structure, barring explicit quantum-electrodynamical effects. Being able to calculate these effects is then vital to the design of lower scaling methods for accurate predictions in computational spectroscopy and properties of heavy element complexes that must include relativistic effects for even qualitative accuracy. In this work, we present a Pauli quaternion formalism of maximal component- and spin-separation for computing the Dirac-Coulomb-Gaunt Hartree-Fock ground state, with a minimal floating-point-operation count algorithm. Furthermore, this approach also allows one to explicitly separate different spin physics from the two-body interactions, such as spin-free, spin-orbit, and the spin-spin contributions. Additionally, we use this formalism to examine relativistic trends in the periodic table, and analyze the basis set dependence of atomic gold and gold dimer systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Numerical simulations of aerodynamic contribution of flows about a space-plane-type configuration

The slightly supersonic viscous flow about the space-plane under development at the National Aerospace Laboratory (NAL) in Japan was simulated numerically using the LU-ADI algorithm. The wind-tunnel testing for the same plane also was conducted with the computations in parallel. The main purpose of the simulation is to capture the phenomena which have a great deal of influence to the aerodynamic force and efficiency but is difficult to capture by experiments. It includes more accurate representation of vortical flows with high angles of attack of an aircraft. The space-plane shape geometry simulated is the simplified model of the real space-plane, which is a combination of a flat and slender body and a double-delta type wing. The comparison between experimental results and numerical ones will be done in the near future. It could be said that numerical results show the qualitatively reliable phenomena.

Matsushima, Kisa↗
NASA NTRS2014

Overview of the Contributing Factor Map and How it can Support your Research

The Contributing Factor Map (CFM) is a visual representation of a taxonomy of factors influencing human health and performance in space. This presentation will give an overview of its development and its structure. It will describe various uses of the CFM that can support researchers working within the Human Research Program (HRP) Architecture of Evidence-Risk-Gap-Task-Deliverable. For example, during the Risk phase, the CFM can be used as a "menu" to help formulate a qualitative model of the factors contributing to specific consequences of concern. It provides a reference set of factors from across the operational, vehicle design, and human domains that otherwise might not be considered if approaching a risk from a specific domain perspective. Using the CFM as a reference can increase awareness of potential cross-disciplinary collaborations for overall risk mitigation. The CFM can also be used as a framework for identifying gaps in knowledge about a risk. This identification can support the subsequent development of gaps and tasks comprising the research plan aimed at risk mitigation. Examples of these types of applications of the CFM will be discussed and information on the support available to researchers in using it will be provided.

Mindock, Jennifer A.↗
DOE OSTI2023

Orbital dependent complications for close vs well-separated electrons in diradicals

We investigate two limits in open-shell diradical systems: O3, in which the interesting orbitals are in close proximity to one another, and (C21H13)2, where there is a significant spatial separation between the two orbitals. In accord with earlier calculations, we find that standard density-functional approximations do not predict the open-shell character for the former case but uniformly predict the open-shell character for the latter case. We trace the qualitatively incorrect behavior in O3 predicted by these standard density functional approximations to self-interaction error and use the Fermi–Löwdin-orbital-self-interaction-corrected formalism to determine accurate triplet, closed-shell singlet, and open-shell broken-spin-symmetry electronic configurations. Analysis of the resulting many-electron overlap matrices allows us to unambiguously show that the broken-spin-symmetry configurations do not participate in the representation of the Ms = 0 triplet states and allows us to reliably extract the singlet–triplet splitting in O3 by analyzing the energy as a function of Fermi-orbital-descriptor permutations. The results of these analyses predict the percentage of open-shell character in O3, which agrees well with conventional wavefunction-based methods. While these techniques are expected to be required in cases near the Coulson–Fischer point, we find that they will be less necessary in diradical systems with well-separated electrons, such as (C21H13)2. Results based on energies from self-interaction-corrected generalized gradient, local density, and Hartree–Fock approximations and experimental results are in generally good agreement for O3. These results help form the basis for deriving extended Heisenberg-like Hamiltonians that are needed for descriptions of molecular magnets when there are competing low-energy electronic configurations.

Chemistry↗
NASA NTRS1981

Effects of truncation in modal representations of thermal convection

The Galerkin equations for convection in a sphere are examined to determine which physical processes are neglected by the severe truncation of the equations of motion. It is demonstrated that the gross features of the flow are affected by truncation in the horizontal direction, with all of the models considered being well resolved in the vertical direction. One of the effects of truncation is to enhance the high-wave number end of the kinetic energy and thermal variance spectra. The examples cited indicate that as long as the kinetic energy spectrum decreases with wave number, a truncation gives a qualitatively correct solution. Conclusions are tested by calculating solutions to the equations of motion for several values of the Rayleigh number and the limit of horizontal spatial resolution.

Marcus, P. S.↗
NASA NTRS1987

A model for fluid flow during saturated boiling on a horizontal cylinder

A model has been developed to represent the vapor removal pattern in the vicinity of a cylinder during nucleate flow boiling across a horizontal cylinder. The model is based on a potential flow representation of the liquid and vapor regions and an estimate of the losses that should occur in the flow. Correlation of the losses shows a weak dependence on the Weber number and a slightly stronger dependence on the saturated liquid-to-vapor density ratio. The vapor jet thickness, which is crucial to the prediction of the burnout heat flux, and the shape of the vapor film are predicted. Both are verified by qualitative experimental observations.

Kheyrandish, K.↗
NASA NTRS1997

A General Reversible Hereditary Constitutive Model: Theoretical Developments - Part 1

Using an internal-variable formalism as a starting point, we describe the viscoelastic extension of a previously-developed viscoplasticity formulation of the complete potential structure type. It is mainly motivated by experimental evidence for the presence of rate/time effects in the so-called quasilinear, reversible, material response range. Several possible generalizations are described, in the general format of hereditary-integral representations for non-equilibrium, stress-type, state variables, both for isotropic as well as anisotropic materials. In particular, thorough discussions are given on the important issues of thermodynamic admissibility requirements for such general descriptions, resulting in a set of explicit mathematical constraints on the associated kernel (relaxation and creep compliance) functions. In addition, a number of explicit, integrated forms are derived, under stress and strain control to facilitate the parametric and qualitative response characteristic studies reported here, as well as to help identify critical factors in the actual experimental characterizations from test data that will be reported in Part II.

Saleeb, A. F.↗
DOE OSTI2024

Debunking common myths in coastal circulation modeling

Despite tremendous progress in algorithm development, computational efficiency and transition into operations over the past two decades, coastal modeling still lacks scientific rigor due to proliferation of many ‘gray’ areas related to various modeling choices made by modelers. Here, in this paper, we propose some guiding principles for the modeling community to improve performance, and we also debunk commonly held myths that make the coastal modeling lack rigor. Using our own experience in developing seamless cross-scale unstructured-grid based models for the past two decades, we describe in unprecedented detail the end-to-end modeling process (i.e., from digital elevation models (DEMs) to mesh generation to post analysis), and demonstrate that defensible modeling is within reach for any end user by following three guiding principles: (1) Bathymetry is a first order forcing in coastal domains and thus should be respected in all aspects of modeling; (2) Oceanographic processes are driven across multiple spatial scales and so models should enable appropriate resolution as needed; and (3) Model assessment should focus on physical processes. Through qualitative and quantitative model assessments, we demonstrate the fundamental role played by bathymetry/topography as embedded in DEMs in making the results defensible, which is unfortunately glossed over in many modeling studies. Focusing on process-based assessment simplifies the calibration process. A major conclusion of this work is that model developers and operators should maximize the scientific rigor for in silico oceanography by avoiding some common pitfalls that rely on error compensation at the expense of representation of physical system processes. We present some best practice procedures for defensive and trustworthy numerical modeling.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1979

A structural model of the adaptive human pilot

A compensatory tracking model of the human pilot is offered which attempts to provide a more realistic representation of the human's signal processing structure than that which is exhibited by pilot models currently in use. Two features of the model distinguish it from other representations of the human pilot. First, proprioceptive information from the control stick or manipulator constitutes one of the major feedback paths in the model, providing feedback of vehicle output rate due to control activity. Implicit in this feedback loop is a model of the vehicle dynamics which is valid in and beyond the region of crossover. Second, error-rate information is continuously derived and independently but intermittently controlled. An output injected remnant model is offered and qualitatively justified on the basis of providing a measure of the effect of inaccuracies such as time variations in the pilot's internal model of the controlled element dynamics. The data from experimental tracking tasks involving five different controlled element dynamics and one nonideal viewing condition were matched with model generated describing functions and remnant power spectral densities.

Hess, R. A.↗