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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Control over Conformational Landscapes of Polypeptoids by Monomer Sequence Patterning

The ability to program chain conformation and structure through control over the monomer sequence of synthetic polymers has broad implications for next-generation material design. While related problems of protein-folding and de novo design have generated accurate predictions of 3D folded chain structures, generalization to synthetic polymers remains intractable due to the requirement of large structural databases and the intrinsically disordered nature of polymer building blocks. In this work, polypeptoids, a class of peptidomimetic synthetic polymers, are utilized to build a general workflow for the study of relationships between monomer sequence and dynamic 3D chain structure in solution. Furthermore, this work demonstrates how control over the monomer sequence can alter the conformational landscape of synthetic polymers to deviate dramatically from classical chain statistics. Specifically, the distribution of end-to-end distances, as measured by double electron-electron resonance spectroscopy in dilute solvent, is systematically skewed towards shorter distances with an increasing number of hydrophobes and further refined by hydrophobe arrangement in amphiphilic polypeptoid chains.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis

This paper presents the first converged frequency-dependent HF polarizability results for general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs multiresolution analysis (MRA) in a multiwavelet basis to compute both ground and response states to a guaranteed precision, which are validated against independent numerical grid calculations on atoms and linear molecules. The MRA ground-state energies and response properties are used to evaluate results in correlation-consistent basis sets up to 5Z augmented with either single or double diffuse functions and core-polarization functions. Systematic trends are revealed through consideration of chemical composition as well as the use of machine learning to cluster convergence trends, the latter suggesting the possibility of learning and correcting basis-set error.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

A Chandrasekhar Mass Progenitor for the Type Ia Supernova Remnant 3C 397 from the Enhanced Abundances of Nickel and Manganese

Despite decades of intense efforts, many fundamental aspects of Type Ia supernovae (SNe Ia) remain elusive. One of the major open questions is whether the mass of an exploding white dwarf (WD) is close to the Chandrasekhar limit. Here, we report the detection of strong K-shell emission from stable Fe-peak elements in the Suzaku X-ray spectrum of the Type Ia supernova remnant (SNR) 3C 397. The high Ni/Fe and Mn/Fe mass ratios - (0.11-0.24 and 0.018-0.033, respectively) in the hot plasma component that dominates the K-shell emission lines indicate a degree of neutronization in the supernova ejecta that can only be achieved by electron capture in the dense cores of exploding WDs with a near-Chandrasekhar mass. This suggests a single-degenerate origin for 3C 397, since Chandrasekhar mass progenitors are expected naturally if the WD accretes mass slowly from a companion. Together with other results supporting the double-degenerate scenario, our work adds to the mounting evidence that both progenitor channels make a significant contribution to the SN Ia rate in star-forming galaxies.

G41.1-0.3); supernova remnants; nuclear reactions;↗
DOE OSTI2026

Theory Guided Fine‐Tune of Strain Effects in Pt Ternary Alloy via Rare Earth Templating: Achieving High Performance PEMFCs Catalysts

The sluggish kinetics and insufficient durability of platinum-based catalysts remain crucial barriers limiting proton-exchange-membrane fuel cells (PEMFCs) deployment. Here, we report a theory-guided synthesis combined with rare-earth templating to realize a previously inaccessible Pt 5 Co-like phase with tailored atomic-scale strain. Guided by density functional theory (DFT) calculations, we identified that a Pt 5 Co-like sublayer can induce a unique mild compressive strain (−1.24%) to the Pt(111) shell and an optimal *OH binding energy shift (ΔE ≈ 0.11 eV). This shift positions the alloy catalyst near the apex of the oxygen reduction reaction activity volcano. This prediction guided the synthesis of ternary alloy Pt 5 (Ce)Co@Pt multilayer nanoparticles, featuring a Ce-stabilized core, a Pt 5 Co-like sublayer, and a Pt-rich shell. This catalyst demonstrates both exceptionally high activity and durability, achieving a mass activity of 2.6 A∙mg Pt −1 in rotating disk electrode testing. In fuel cell membrane electrode assembly tests, Pt 5 (Ce)Co@Pt achieves a current density of 1.9 A∙cm −2 at 0.7 V under heavy-duty vehicle conditions. Remarkably, it maintains 1.2 A∙cm −2 after 1 80 000 AST cycles, doubling the U.S. DOE 2025 target. This work demonstrates a rational design strategy that DFT-guided strain engineering integrates with rare-earth templating to advance Pt-based catalysts for fuel cell applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS2004

Status of the Ablative Laser Propulsion Studies

We present a short review of our laser-propulsion research as well as some of the current results of the Ablative Laser Propulsion (ALP) studies currently underway at the University of Alabama in Huntsville. It has been shown that direct surface ablation of a solid material produces high specific impulse (Isp) at relatively high energy conversion efficiency (20 - 40%). We detail measurements of specific impulse, thrust and coupling coefficients for elemental target materials both with single and with double pulse laser shots. We also present measurements taken using three independent methods for determination of Isp. The three methods produce consistent values from ion time-of-flight technique, impulse measurements and imaging of the expansion front of plasma plume. We present a demonstration of our ALP lightcraft, a small free-flying micro-vehicle that is propelled by ablation. For ALP lightcraft we use a subscale thin shell of nickel replicated over a diamond turned mandrel that produces a highly polished self-focusing, truncated at the focus parabolic mirror. The mass of the lightcraft is 54 mg and it is driven by 100-ps wide, 35-mJ laser pulses at 532 nm wavelength. This is an ongoing research. We also present the latest work on laserdriven micro-thrusters and detail some the near term goals of our program.

Herren, Kenneth A.↗
NASA NTRS1972

Stress and buckling analysis of a double-bubble tank structure

An analytical study of a two-lobed circular arc pressure vessel (double-bubble tank) with a local perturbation from the cylindrical shape was made. It can be concluded that NASTRAN provides a good linear buckling analysis capability for structures that cannot be handled by other analysis techniques. However, solutions are relatively expensive from a computational standpoint. Two worthwhile additions to the NASTRAN program would be the inclusion of a new beam element that adequately represents the shear transfer when modeling stiffeners on a shell and the capability, in a rigid format, to keep certain prescribed loads constant during the eigenvalue extraction process.

Robinson, J. C.↗
DOE OSTI2020

Cluster structure of light nuclei

We review recent studies of the cluster structure of light nuclei within the framework of the algebraic cluster model (ACM) for nuclei composed of k α-particles and within the framework of the cluster shell model (CSM) for nuclei composed of k α-particles plus x additional nucleons. The calculations, based on symmetry considerations and thus for the most part given in analytic form, are compared with experiments in light cluster nuclei. The comparison shows evidence for Z 2 , D 3h and T d symmetry in the even–even nuclei 8 Be (k = 2), 12 C (k = 3) and 16 O (k = 4), respectively, and for the associated double groups Z' 2 and D' 3h in the odd nuclei 9 Be, 9 B (k = 2, x = 1) and 13 C (k = 3, x = 1), respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Quantitative spatiotemporal density evolution of aluminum heated purely by monochromatic electrons

A spatially resolved air-wedge shearing interferometer and shadowgraph diagnostic provides measurements of electron density with a resolution of ∼40 μm. A ∼100-ns-long, monoenergetic electron bunch at 19.8 MeV and a current of 1.4 kA (8.5×1014 e−) heats 100-μm-thick aluminum (Al) foils in a 1-mm-spot to Te∼1 eV. A 5-ns-long, ∼60 mJ, frequency doubled Nd:YAG laser probes the dense Al plasma. Electron densities up to 1020cm−3 are resolved; the maximum resolvable density is limited by opacity, transmission, and spatial fringe density achievable with the detector. This diagnostic provides measurements of the total phase shift, transmission, and electron density. Several measurements at different time slices provide the ability to determine the velocity of the leading edge of the shadowgraph and compare it to the motion of different density shells. These measurements are also compared to radiation hydrodynamics simulations. A rough quantitative agreement is shown between the hydro simulations and the measurements; there are differences in the exact density distributions.

Coleman, J. E. (ORCID:0000000308873757)↗
NASA NTRS1990

Interaction of planetary nebulae with the interstellar medium

The interaction of a moving planetary nebula (PN) with the interstellar medium is considered. The PN shell is compressed first in the direction of the stellar motion. This produces a dipole asymmetry in the surface brightness of the nebula, typically at a nebular density of about 40/cu cm if the nebula is located in the Galactic plane. In the later stages of the interaction, this part of the shell is significantly decelerated with respect to the central star, and the PN becomes strongly asymmetric in shape. This distortion and the subsequent stripping of the nebular gas away from the central star typically occurs at a low nebular density of about 6/cu cm. The morphology of PNs with central stars whose proper motions exceed 0.015 arcsec/yr was examined, and it was found that many of the extended nebulae are interacting with the interstellar medium (ISM). The sample doubles the number of known PNs interacting with the ISM. The morphology of nearby PNs was examined, and a number of strongly asymmetric nebuale were found.

Borkowski, Kazimierz J.↗
DOE OSTI2020

On the importance of np-pairs in the isovector pairing model

Abstract It is shown that the isovector np-pair number operator can be realized in the O (5) quasi-spin basis. The computation of the isovector np-pair number is demonstrated for even-even and odd-odd ds -shell nuclei described by the charge-independent mean field plus isovector pairing model restricted within the O (5) seniority-zero subspace, thereby binding energies and low-lying excited states of these ds -shell nuclei are fit, along with estimates for the isovector neutron-proton pairing contributions. For reasonable neutron-proton pairing strengths the isovector np-pairing energy contribution to the total binding energy in odd-odd N = Z nuclei is systematically larger than that in the even-even nuclei. In sum, the results suggest that the isovector np-pairing mode is favored in odd-odd N = Z nuclei; and additionally, a decrease in the double binding-energy difference for odd-odd nuclei is primarily due to the symmetry and Wigner energy contributions to the binding energy.

Physics↗
DOE OSTI2022

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Exploring the mass surface near the rare-earth abundance peak via precision mass measurements at JYFLTRAP

The JYFLTRAP double Penning trap at the Ion Guide Isotope Separator On-Line facility has been used to measure the atomic masses of 13 neutron-rich rare-earth isotopes. Eight of the nuclides, 161 Pm, 163 Sm, 164,165 Eu, 167 Gd, and 165,167,168 Tb, were measured for the first time. The systematics of the mass surface has been studied via one- and two-neutron separation energies as well as neutron pairing-gap and shell-gap energies. The proton-neutron pairing strength has also been investigated. Furthermore, the impact of the new mass values on the astrophysical rapid neutron capture process has been studied. The calculated abundance distribution results in a better agreement with the solar abundance pattern near the top of the rare-earth abundance peak at around A≈165.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Use of high throughput screening methods to study dual-functional crosslinkable latexes

Herein, structure-formulation-property relationships for crosslinkable core-shell latexes were studied initially using high throughput screening methods and then using conventional experimental methods to determine optimum coating formulations. Two approaches that are used within coatings technology to improve sustainability are reduction in volatile organic compounds (VOC) and reduction in energy needed to cure coatings. Hybrid crosslinkable core-shell latexes have shown potential in meeting these challenges where film properties provided by particle coalescence are not sufficient and chemical crosslinking is needed. However, with numerous parameters involved such as latex particle architecture, nature and amount of crosslinker, and curing conditions, the screening of formulations via conventional coating testing methods becomes laborious and time-consuming. The results from high-throughput dye extraction and puncture testing were compared to data from conventional testing methods such as chemical resistance (MEK double rubs), pendulum hardness, and tensile testing to identify correlations. The dye extraction results have shown a strong correlation to solvent resistance and pendulum hardness data whereas toughness from puncture testing data correlated to tensile testing. Both high throughput dye extraction and puncture testing methods can be used for the accelerated screening of crosslinkable coating formulations to optimize curing parameters to achieve the best coating performance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spinor-helicity formalism for massive and massless amplitudes in five dimensions

Five-dimensional gauge and gravity theories are known to exhibit striking properties. D = 5 is the lowest dimension where massive tensor states appear naturally, providing a testing ground for perturbative insights into six-dimensional tensor theories. Five-dimensional supergravities are highly constrained and admit elegant geometric and algebraic formulations, with global symmetries manifest at the Lagrangian level. In this paper, we take a step towards the systematic investigation of amplitudes in five dimensions, and present a five-dimensional version of the spinor-helicity formalism, applicable to massless, massive and supersymmetric states. We give explicit representations for on-shell spinor and polarization variables such that the little-group symmetry and gauge redundancy are manifest. Massive self-dual tensor states are discussed in some detail, as well as all the on-shell supermultiplets that can appear in matter-coupled gauge and supergravity theories. As a byproduct of considering supersymmetry in the presence of central charge, we obtain massless ten-dimensional Majorana-Weyl spinors as products of five-dimensional massive spinors. We present compact expressions for superamplitudes at multiplicity three and four, including several novel superamplitudes that either do not straightforwardly uplift to six dimensions, or have not appeared in the six-dimensional literature. We discuss several examples of five-dimensional double-copy constructions in the context of gravitational theories with massive vectors and tensors, illustrating that the formalism we construct can also be used to considerably streamline the double-copy construction of $\mathcal{N}$ = 2 Maxwell-Einstein supergravities.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1986

Theoretical studies of diatomic and triatomic systems containing the group IB atoms Cu, Ag, and Au

Selected portions of the ground state potential energy surfaces of the Cu3, Ag3, AgCu2, and AuCu2 trimers are studied at the single-reference singles plus doubles configuration interaction and couple pair functional levels correlating 33 electrons. The calculations use the effective core potentials of Hay and Wadt (1985) to replace the deep core levels. The Cu3 and Ag3 molecules are found to have 2B2 obtuse-angled ground states, with low-lying 2A1 acute-angled excited states. The AgCu2 and AuCu2 molecules have 2A1 acute-angled ground states. The Cu3 molecule has a smaller 3d population than Ag3, and Cu3 has a smaller s electron density in the open-shell orbital than does Ag3, in agreement with recent ESR experiments.

Walch, Stephen P.↗
NASA NTRS1989

Potential uses of vacuum bubbles in noise and vibration control

Vacuum bubbles are new acoustic elements which are dynamically more compliant than the gas volume they replace, but which are statically robust. They are made of a thin metallic shell with vacuum in their cavity. Consequently, they pose no danger in terms of contamination or fire hazard. The potential of the vacuum bubble concept for noise and vibration control was assessed with special emphases on spacecraft and aircraft applications. The following potential uses were identified: (1) as a cladding, to reduce sound radiation of vibrating surfaces and the sound excitation of structures, (2) as a screen, to reflect or absorb an incident sound wave, and (3) as a liner, to increase low frequency sound transmission loss of double walls and to increase the low frequency sound attenuation of muffler baffles. It was found that geometric and material parameters must be controlled to a very high accuracy to obtain optimal performance and that performance is highly sensitive to variations in static pressure. Consequently, it was concluded that vacuum bubbles have more potential in spacecraft applications where static pressure is controlled more than in aircraft applications where large fluctuations in static pressure are common.

Ver, Istvan L.↗
NASA NTRS2011

A Spitzer Survey for Dust in Type IIn Supernovae

Recent observations suggest that Type IIn supernovae (SNe IIn) may exhibit late-time (>100 days) infrared (IR) emission from warm dust more than other types of core-collapse SNe. Mid-IR observations, which span the peak of the thermal spectral energy distribution, provide useful constraints on the properties of the dust and, ultimately, the circumstellar environment, explosion mechanism, and progenitor system. Due to the low Type IIn rate (<10% of all core-collapse SNe), few IR observations exist for this subclass. The handful of isolated studies, however, show late-time IR emission from warm dust that, in some cases, extends for five or six years post-discovery. vVhile previous Spitzer/IRAC surveys have searched for dust in SNe, none have targeted the Type IIn subclass. This article presents results from a warm Spitzer/IRAC survey of the positions of all 68 known SNe IIn within a distance of 250 Mpc between 1999 and 2008 that have remained unobserved by Spitzer more than 100 days post-discovery. The detection of late-time emission from ten targets (approx. 15 %) nearly doubles the database of existing mid-IR observations of SNe IIn. Although optical spectra show evidence for new dust formation in some cases, the data show that in most cases the likely origin of the mid-IR emission is pre-existing dust, which is continuously heated by optical emission generated by ongoing circumstellar interaction between the forward shock and circumstellar medium. Furthermore, an emerging trend suggests these SNe "turn off" at " approx. 1000-2000 days post-discovery once the forward shock overruns the dust shell. The mass-loss rates associated with these dust shells are consistent with luminous blue variable (LBV) progenitors having similar mass-loss histories.

Fox, Ori D.↗
NASA NTRS2011

A Spitzer Survey for Dust in Type IIn Supernovae

Recent observations suggest that Type IIn supernovae (SNe IIn) may exhibit late-time (greater than 100 days) infrared (IR) emission from warm dust more than other types of core-collapse SNe. Mid-IR observations, which span the peak of the thermal spectral energy distribution, provide useful constraints on the properties of the dust and, ultimately, the circumstellar environment, explosion mechanism, and progenitor system. Due to the low SN IIn rate (less than 10% of all core-collapse SNe), few IR observations exist for this subclass. The handful of isolated studies, however, show late-time IR emission from warm dust that, in some cases, extends for five or six years post-discovery. While previous Spitzer/IRAC surveys have searched for dust in SNe, none have targeted the Type IIn subclass. This article presents results from a warm Spitzer/IRAC survey of the positions of all 68 known SNe IIn within a distance of 250 Mpc between 1999 and 2008 that have remained unobserved by Spitzer more than 100 days postdiscovery. The detection of late-time emission from ten targets (approximately 15%) nearly doubles the database of existing mid-IR observations of SNe IIn. Although optical spectra show evidence for new dust formation in some cases, the data show that in most cases the likely origin of the mid-IR emission is pre-existing dust, which is continuously heated by optical emission generated by ongoing circumstellar interaction between the forward shock and circumstellar medium. Furthermore, an emerging trend suggests that these SNe decline at approximately 1000-2000 days post-discovery once the forward shock overruns the dust shell. The mass-loss rates associated with these dust shells are consistent with luminous blue variable (LBV) progenitors.

Fox, Ori D.↗