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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Simulated effects of sample size and grain neighborhood on the modeling of extreme value fatigue response

Assessing the size of representative volume elements (RVEs) for fatigue-related applications is challenging. A RVE relevant to random microstructure requires a volume of material that is sufficiently large to capture the grain/phase heterogeneity that captures all statistical moments of the distribution of the driving force for fatigue crack formation at “hot spot” grains. Consequently, the large size of a microstructure RVE required to study fatigue phenomena is largely computationally intractable and difficult to explore. A more realistic objective in this work is to systematically study, as a function of the size of a statistical sample of microstructure, trends towards convergence of the simulated distribution of driving force for fatigue crack formation. Our present work accordingly leverages the recently developed open-source PRISMS-Fatigue framework to examine the trends in convergence of extreme value distributions (EVD) of Fatigue Indicator Parameters (FIPs) in progressively larger polycrystalline microstructure realizations of FCC Al alloy 7075-T6 using crystal plasticity finite element method simulations. The results are compared to the traditional method in which ensembles of statistical volume elements (SVEs) are simulated to build up statistics intended to approximate those associated with a larger volume of material. The convergence of EVDs with increase of size of a SVE of microstructure is closely related to the extent of grain nearest neighbor (NN) interactions. Accordingly, the sensitivity of the local micromechanical response at hot spot grains is quantitatively investigated by systematically varying the orientations of NN grains. Results indicate that SVEs with cubic crystallographic texture tend towards convergence of the EVD of FIPs with tens of thousands of grains while the random and rolled textures require larger volumes. Simple relationships based on microstructure parameters (e.g., Schmid Factor, grain size, NN misorientation) do not completely correlate to fatigue hot spot grains. Finally, the sensitivity of the extreme value fatigue response at hot spot grains extends to the 3rd NN when a single neighborhood grain orientation is altered.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Holographic codes from hyperinvariant tensor networks

Holographic quantum-error correcting codes are models of bulk/boundary dualities such as the anti-de Sitter/conformal field theory (AdS/CFT) correspondence, where a higher-dimensional bulk geometry is associated with the code’s logical degrees of freedom. Previous discrete holographic codes based on tensor networks have reproduced the general code properties expected from continuum AdS/CFT, such as complementary recovery. However, the boundary states of such tensor networks typically do not exhibit the expected correlation functions of CFT boundary states. In this work, we show that a new class of exact holographic codes, extending the previously proposed hyperinvariant tensor networks into quantum codes, produce the correct boundary correlation functions. This approach yields a dictionary between logical states in the bulk and the critical renormalization group flow of boundary states. Furthermore, these codes exhibit a state-dependent breakdown of complementary recovery as expected from AdS/CFT under small quantum gravity corrections.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

On the computation of moments in the Super-Transition-Arrays model for radiative opacity calculations

In the Super-Transition-Array statistical method for the computation of radiative opacity of hot dense matter, the moments of the absorption or emission features involve partition functions with reduced degeneracies, occurring through the calculation of averages of products of subshell populations. Here, in the present work, we discuss several aspects of the computation of such peculiar partition functions, insisting on the precautions that must be taken in order to avoid numerical difficulties. In a previous work, we derived a formula for supershell partition functions, which takes the form of a functional of the distribution of energies within the supershell and allows for fast and accurate computations, truncating the number of terms in the expansion. The latter involves coefficients for which we obtained a recursion relation and an explicit formula. We show that such an expansion can be combined with the recurrence relation for shifted partition functions. We also propose, neglecting the effect of fine structure as a first step, a positive-definite formula for the Super-Transition-Array moments of any order, providing an insight into the asymmetry and sharpness of the latter. The corresponding formulas are free of alternating sums. Several ways to speed up the calculations are also presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Exploring the Effects of Intersubunit Interface Mutations on Virus-Like Particle Structure and Stability

Virus-like particles (VLPs) from bacteriophage MS2 provide a platform to study protein self-assembly and create engineered systems for drug delivery. Here, we aim to understand the impact of intersubunit interface mutations on the local and global structure and function of MS2-based VLPs. In previous work, our lab identified locally supercharged double mutants [T71K/G73R] that concentrate positive charge at capsid pores, enhancing uptake into mammalian cells. To study the effects of particle size on cellular internalization, we combined these double mutants with a single point mutation [S37P] that was previously reported to switch particle geometry from T = 3 to T = 1 icosahedral symmetry. These new variants retained their enhanced cellular uptake activity and could deliver small-molecule drugs with efficacy levels similar to our first-generation capsids. Surprisingly, these engineered triple mutants exhibit increased thermostability and unexpected geometry, producing T = 3 particles instead of the anticipated T = 1 assemblies. Transmission electron microscopy revealed various capsid assembly states, including wild-type (T = 3), T = 1, and rod-like particles, that could be accessed using different combinations of these point mutations. Molecular dynamics experiments recapitulated the structural rationale in silico for the single point mutation [S37P] forming a T = 1 virus-like particle and showed that this assembly state was not favored when combined with mutations that favor rod-like architectures. Through this work, we investigated how interdimer interface dynamics influence VLP size and morphology and how these properties affect particle function in applications such as drug delivery.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2010

Altair Lander Life Support: Design Analysis Cycles 4 and 5

Life support systems are a critical part of human exploration beyond low earth orbit. NASA s Altair Lunar Lander team is pursuing efficient solutions to the technical challenges of human spaceflight. Life support design efforts up through Design Analysis Cycle (DAC) 4 focused on finding lightweight and reliable solutions for the Sortie and Outpost missions within the Constellation Program. In DAC-4 and later follow on work, changes were made to add functionality for new requirements accepted by the Altair project, and to update the design as knowledge about certain issues or hardware matured. In DAC-5, the Altair project began to consider mission architectures outside the Constellation baseline. Selecting the optimal life support system design is very sensitive to mission duration. When the mission goals and architecture change several trade studies must be conducted to determine the appropriate design. Finally, several areas of work developed through the Altair project may be applicable to other vehicle concepts for microgravity missions. Maturing the Altair life support system related analysis, design, and requirements can provide important information for developers of a wide range of other human vehicles.

Anderson, Molly↗
NASA NTRS2011

Altair Lander Life Support: Design Analysis Cycles 4 and 5

Life support systems are a critical part of human exploration beyond low earth orbit. NASA s Altair Lunar Lander team is pursuing efficient solutions to the technical challenges of human spaceflight. Life support design efforts up through Design Analysis Cycle (DAC) 4 focused on finding lightweight and reliable solutions for the Sortie and Outpost missions within the Constellation Program. In DAC-4 and later follow on work, changes were made to add functionality for new requirements accepted by the Altair project, and to update the design as knowledge about certain issues or hardware matured. In DAC-5, the Altair project began to consider mission architectures outside the Constellation baseline. Selecting the optimal life support system design is very sensitive to mission duration. When the mission goals and architecture change several trade studies must be conducted to determine the appropriate design. Finally, several areas of work developed through the Altair project may be applicable to other vehicle concepts for microgravity missions. Maturing the Altair life support system related analysis, design, and requirements can provide important information for developers of a wide range of other human vehicles.

Anderson, Molly↗
DOE OSTI2024

Tuning Optical and Electrical Properties of Vanadium Oxide with Topochemical Reduction and Substitutional Tin

Vanadium oxides are widely tunable materials, with many thermodynamically stable phases suitable for applications spanning catalysis to neuromorphic computing. The stability of vanadium in a range of oxidation states enables mixed-valence polymorphs of kinetically accessible metastable materials. Low-temperature synthetic routes to, and the properties of, these metastable materials are poorly understood and may unlock new optoelectronic and magnetic functionalities for expanded applications. In this work, we demonstrate topochemical reduction of α-V 2 O 5 to produce metastable vanadium oxide phases with tunable oxygen vacancies (>6%) and simultaneous substitutional tin incorporation (>3.5%). The chemistry is carried out at low temperature (65 °C) with solution-phase SnCl 2 , where Sn 2+ is oxidized to Sn 4+ as V 5+ sites are reduced to V 4+ during oxygen vacancy formation. Despite high oxygen vacancy and tin concentrations, the transformations are topochemical in that the symmetry of the parent crystal remains intact, although the unit cell expands. Band structure calculations show that these vacancies contribute electrons to the lattice, whereas substitutional tin contributes holes, yielding a compensation doping effect and control over the electronic properties. The SnCl 2 redox chemistry is effective on both solution-processed V 2 O 5 nanoparticle inks and mesoporous films cast from untreated inks, enabling versatile routes toward functional films with tunable optical and electronic properties. The electrical conductance rises concomitantly with the SnCl 2 concentration and treatment time, indicating a net increase in density of free electrons in the host lattice. This work provides a valuable demonstration of kinetic tailoring of electronic properties of vanadium–oxygen systems through top-down chemical manipulation from known thermodynamic phases.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem

For this work, we calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly hybrids. In the category of LC functionals, we examined both those with meta ingredients (i.e., that depend on the kinetic energy density) and those without them. The LC-hybrid meta functionals examined are M11, revM11, M11plus, and ωB97M-V. The reference data used to assess accuracy consist of 95 molecules and 4 atoms in the GW100 set. The two methods studied are the ΔSCF method (involving the difference of neutral and cation self-consistent field (SCF) energies) and the ionization energy theorem (involving the orbital energy of the highest occupied molecular orbital, HOMO). We calculated linear correlation coefficients (r 2 ) and mean absolute deviations (MADs) between each approach and the reference VIE value from the CCSD(T)/def2-TZVPP level of theory. We compared the new LC-hybrid meta calculations to calculations with the 10 functionals in a previous VIE study by Brémond et al. and to the calculations with LC-BLYP (LC-Becke, Lee–Yang–Parr), CAM-B3LYP (Coulomb-attenuating-method Becke-3-parameter Lee–Yang–Parr), LC-ωHPBE, and ωB97X-D. The results show that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation of ionization energy theorem VIEs with the reference data; the LC-ωHPBE functional also does quite well in this test. This is very encouraging and indicates that LC-hybrid meta functionals would be the best starting points for the tuning strategy that has been shown to be a very good procedure for improving time-dependent density functional calculations, and it also helps explain the good success of LC-hybrid meta functionals for molecular excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Investigation of the Origin of Catalytic Activity in Oxide-Supported Nanoparticle Gold

Since Haruta’s discovery in 1987 of the surprising catalytic activity of supported Au nanoparticles, we have seen a very large number of experimental and theoretical efforts to explain this activity and to fully understand the nature of the behavior of the responsible active sites. In 2011, we discovered that a dual catalytic site at the perimeter of ~3nm diameter Au particles supported on TiO 2 is responsible for oxidative catalytic activity. O 2 molecules bind with Au atoms and Ti4+ ions in the TiO 2 support and the weakened O-O bond dissociates at low temperatures, proceeding to produce O atoms which act as oxidizing agents for the test molecule, CO. The papers supported by DOE have built on this finding and have been concerned with two aspects of the behavior of Au/TiO 2 catalysts: (1). Mechanistic behavior of dual catalytic sites in the oxidation of organic molecules such as ethylene and acetic acid; (2). Studies of the electronic properties of the TiO 2 (110) single crystal in relation to its participation in charge transfer at the occupied dual catalytic site. A total of 20 papers have been produced through DOE support of this work. The papers combine IR spectroscopic investigations of Au/TiO 2 catalysts with surface science on the TiO 2 (110) and TiO 2 nanoparticle surfaces with modern density functional modeling. The primary goals of the work were to investigate the behavior of the dual Au/Ti 4+ site for the partial oxidation of alcohols to acids, the hydrogenation of aldehydes and ketones to alcohols, and the condensation of oxygenate intermediates- all processes related to the utilization of biomass in the production of useful chemical energy sources.

09 BIOMASS FUELS↗
DOE OSTI2018

Transverse momentum spectra at threshold for groomed heavy quark jets

We present the transverse momentum spectrum for a heavy hadron at threshold in a groomed jet initiated by a heavy quark. The cross section is doubly differential in the energy fraction of an identified heavy hadron in the jet and its transverse momentum measured with respect to the groomed (recoil free) jet axis. The grooming is implemented using a soft-drop grooming algorithm and helps us in mitigating the effects of Non-Global logarithms and pile up. For the particular case of a B meson, we identify two distinct regimes of the transverse momentum spectrum and develop an EFT within the formalisms of Soft Collinear Effective Theory (SCET) and Heavy Quark Effective Theory (HQET) for each of these regions. We show how each region can be matched smoothly into the other to provide a prediction for the perturbative transverse momentum spectrum. The EFT also predicts the scaling behavior of the leading non-perturbative power corrections and implements a simple shape function to account for hadronization. We work in the threshold region where the heavy hadron carries most of the energy of the jet since in this regime, we have a very good discriminating power between heavy quark and gluon initiated jets. We observe that the shape of the spectrum is independent of the energy of the jet over a large range of transverse momentum. We propose that this spectrum can be used as a probe of evolution for heavy quark TMD fragmentation function. At the same time, it can be treated as a jet substructure observable for probing Quark-Gluon Plasma (QGP).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1985

Acoustic propagation in a thermally stratified atmosphere

This report describes the activities during the fifth six month period of the investigation of acoustic propagation in the atmosphere with a realistic temperature profile. Progress has been achieved in two major directions: comparisons between the lapse model and experimental data taken by NASA during the second tower experiment, and development of a model propagation in an inversion. Data from the second tower experiment became available near the end of 1984 and some comparisons have been carried out, but this work is not complete. Problems with the temperature profiler during the experiment have produced temperature profiles that are difficult to fit the assumed variation of temperature with height, but in cases where reasonable fits have been obtained agreement between the model and the experiments are close. The major weaknesses in the model appear to be the presence of discontinuities in some regions, the low sound levels predicted near the source height, and difficulties with the argument of the Hankel function being outside the allowable range. Work on the inversion model has progressed slowly, and the rays for that case are discussed along with a simple energy conservation model of sound level enhancement in the inversion case.

Vanmoorhem, W. K.↗
DOE OSTI2018

Development of a Cold Start Fuel Penalty Metric for Evaluating the Impact of Fuel Composition Changes on SI Engine Emissions Control

The U.S. Department of Energy’s Co-Optimization of Fuels and Engines initiative (Co-Optima) aims to simultaneously transform both transportation fuels and engines to maximize performance and energy efficiency. Researchers from across the DOE national laboratories are working within Co-Optima to develop merit functions for evaluating the impact of fuel formulations on the performance of advanced engines. The merit functions relate overall engine efficiency to specific measurable fuel properties and will serve as key tools in the fuel/engine co-optimization process. This work focused on developing a term for the Co-Optima light-duty boosted spark ignition (SI) engine merit function that captures the effects of fuel composition on emissions control system performance. For stoichiometric light-duty SI engines, the majority of NOx, NMOG, and CO emissions occur during cold start, before the three-way catalyst (TWC) has reached its “light-off” temperature. This light-off temperature depends on the exhaust composition, which changes with fuel formulation. Thus, the time to achieve light-off, and therefore the cold start emissions, depends on fuel composition. Since the time to reach light-off must be minimized to meet emissions regulations, modern vehicles employ cold start strategies that intentionally release fuel energy into the engine exhaust to heat the TWC above the light-off temperature as quickly as possible. The fuel penalty associated with catalyst heating during cold start provides a link between fuel properties, emissions performance, and engine efficiency. This paper describes the derivation of the Co-Optima SI engine merit function term for emissions control, which is based on the cold start fuel penalty for catalyst heating and the catalytic light-off temperature for a particular fuel composition. It also discusses the process used for extracting cold start fuel penalties from chassis dynamometer data sets previously collected at ORNL. The form of the merit function term is simple, but it is only intended as a starting point for comparing the potential impacts of changes in fuel formulation on emissions control system performance.

Pihl, Josh↗
NASA NTRS1994

Control theory based airfoil design for potential flow and a finite volume discretization

This paper describes the implementation of optimization techniques based on control theory for airfoil design. In previous studies it was shown that control theory could be used to devise an effective optimization procedure for two-dimensional profiles in which the shape is determined by a conformal transformation from a unit circle, and the control is the mapping function. The goal of our present work is to develop a method which does not depend on conformal mapping, so that it can be extended to treat three-dimensional problems. Therefore, we have developed a method which can address arbitrary geometric shapes through the use of a finite volume method to discretize the potential flow equation. Here the control law serves to provide computationally inexpensive gradient information to a standard numerical optimization method. Results are presented, where both target speed distributions and minimum drag are used as objective functions.

Reuther, J.↗
DOE OSTI2024

Oak Ridge National Laboratory Thermoplastic Composite Joining of Pultruded Continuous Fiber Spars for Multi-Functional Battery Enclosure

Oak Ridge National Laboratory (ORNL) worked with DowAksa Industry to investigate the potential of using PA66 material to produce larger composite parts, transcending the limitations of traditional presses. The project aimed to develop a suitable material for printing battery boxes using Nylon 66 infused with 40 wt.% carbon fiber, compatible with the ORNL Additive Manufacturing and Compression Molding (AM-CM) system. However, even with extensive work, it was concluded that the material is not compatible with the AMCM process and suitable for joining using compression technique. Main reason for the incompatibility were found to be very high crystallinity of the PA66 grade chosen for this work. To improve printability, a modifier (proprietary) was added to decrease crystallinity, but this led to reduced thermal stability and adhesion issues.

36 MATERIALS SCIENCE↗