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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 1,477 records · Page 82

All sources NASA NTRS DOE OSTI

NASA NTRS2016

The EST Model for Predicting Progressive Damage and Failure of Open Hole Bending Specimens

Progressive damage and failure in open hole composite laminate coupons subjected to flexural loading is modeled using Enhanced Schapery Theory (EST). Previous studies have demonstrated that EST can accurately predict the strength of open hole coupons under remote tensile and compressive loading states. This homogenized modeling approach uses single composite shell elements to represent the entire laminate in the thickness direction and significantly reduces computational cost. Therefore, when delaminations are not of concern or are active in the post-peak regime, the version of EST presented here is a good engineering tool for predicting deformation response. Standard coupon level tests provides all the input data needed for the model and they are interpreted in conjunction with finite element (FE) based simulations. Open hole bending test results of three different IM7/8552 carbon fiber composite layups agree well with EST predictions. The model is able to accurately capture the curvature change and deformation localization in the specimen at and during the post catastrophic load drop event.

damage↗

DOE OSTI2019

Unsaturated Ligands Seed an Order to Disorder Transition in Mixed Ligand Shells of CdSe/CdS Quantum Dots

A phase transition within the ligand shell of core/shell quantum dots is studied in the prototypical system of colloidal CdSe/CdS quantum dots with a ligand shell composed of bound oleate (OA) and octadecylphosphonate (ODPA). The ligand shell composition is tuned using a ligand exchange procedure and quantified through proton NMR spectroscopy. Temperature-dependent photoluminescence spectroscopy reveals a signature of a phase transition within the organic ligand shell. Surprisingly, the ligand order to disorder phase transition triggers an abrupt increase in the photoluminescence quantum yield (PLQY) and full-width at half-maximum (FWHM) with increasing temperature. The temperature and width of the phase transition show a clear dependence on ligand shell composition, such that QDs with higher ODPA fractions have sharper phase transitions that occur at higher temperatures. In order to gain a molecular understanding of the changes in ligand ordering, Fourier transform infrared and vibrational sum frequency generation spectroscopies are performed. These measurements confirm that an order/disorder transition in the ligand shell tracks with the photoluminescence changes that accompany the ligand phase transition. The phase transition is simulated through a lattice model that suggests that the ligand shell is well-mixed and does not have completely segregated domains of OA and ODPA. Finally, we show that the unsaturated chains of OA seed disorder within the ligand shell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Au-Cu{sub 2}O core-shell nanowire photovoltaics

Semiconductor nanowires are among the most promising candidates for next generation photovoltaics. This is due to their outstanding optical and electrical properties which provide large optical cross sections while simultaneously decoupling the photon absorption and charge carrier extraction length scales. These effects relax the requirements for both the minority carrier diffusion length and the amount of semiconductor needed. Metal-semiconductor core-shell nanowires have previously been predicted to show even better optical absorption than solid semiconductor nanowires and offer the additional advantage of a local metal core contact. Here, we fabricate and analyze such a geometry using a single Au-Cu{sub 2}O core-shell nanowire photovoltaic cell as a model system. Spatially resolved photocurrent maps reveal that although the minority carrier diffusion length in the Cu{sub 2}O shell is less than 1 μm, the radial contact geometry with the incorporated metal electrode still allows for photogenerated carrier collection along an entire nanowire. Current-voltage measurements yield an open-circuit voltage of 600 mV under laser illumination and a dark diode turn-on voltage of 1 V. This study suggests the metal-semiconductor core-shell nanowire concept could be extended to low-cost, large-scale photovoltaic devices, utilizing for example, metal nanowire electrode grids coated with epitaxially grown semiconductor shells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Effects of a Xe dopant on an Ar gas-puff implosion on Z

Two Ar gas-puff experiments, each using loads consisting of two annuli and a center jet, were recently performed on Sandia National Laboratories' Z machine. These shots had the same load except that one of them (Z2603) employed a Xe dopant of 0.8% by number in the jet, which was not present in the otherwise identical Z2605. The extensive diagnostics deployed in these experiments reveal that the presence of this small fraction of Xe had a significant effect on the emitted K-shell radiation. Use of the Xe dramatically reduced the Ar K-shell yield from 373 ± 9% to 129 ± 9% kJ. However, the total yield increased, from 1.02 ± 17% to 1.14 ± 17% MJ. Also, the K-shell power pulse for Z2603 exhibited two nearly equal peaks separated by ∼5 ns, but that of Z2605 consisted of a more conventional single peak. Analysis of time- and space resolved K-shell spectra using a detailed atomic model for Ar ions indicates that a much greater fraction of the load mass was heated to the K-shell in the non-Xe shot Z2605. Previous average-ion atomic calculations of Xe cooling rates [Post et al., At. Data Nucl. Data Tables 20, 397 (1977)] show that the radiative cooling of the small 0.8% Xe fraction is nonetheless significant compared to that of the Ar and is therefore likely responsible for the differences in the shots.

Apruzese, J. P.↗

DOE OSTI2014

A physical model of radiated enhancement of plasma-surrounded antenna

A phenomenon that the radiated power may be enhanced when an antenna is surrounded by a finite plasma shell has been found in numerical and experimental studies. In this paper, a physical model was built to express the mechanism of the radiated enhancement. In this model, the plasma shell is treated as a parallel connection of a capacitance and a conductance whose parameters change with the system parameters (plasma density, collision frequency, and antenna frequency). So, the radiated enhancement can be explained by the resonance between the plasma shell and the infinite free space. Furthermore, the effects of system parameters on the radiated power are given and effects corresponding to mechanisms are performed based on the physical model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1989

Error analysis of finite element solutions for postbuckled cylinders

A general method of error analysis and correction is investigated for the discrete finite-element results for cylindrical shell structures. The method for error analysis is an adaptation of the method of successive approximation. When applied to the equilibrium equations of shell theory, successive approximations derive an approximate continuous solution from the discrete finite-element results. The advantage of this continuous solution is that it contains continuous partial derivatives of an order higher than the basis functions of the finite-element solution. Preliminary numerical results are presented in this paper for the error analysis of finite-element results for a postbuckled stiffened cylindrical panel modeled by a general purpose shell code. Numerical results from the method have previously been reported for postbuckled stiffened plates. A procedure for correcting the continuous approximate solution by Newton's method is outlined.

Sistla, Rajaram↗

DOE OSTI2018

Atomic-Scale Structure and Stress Release Mechanism in Core–Shell Nanoparticles

According to the article, core–shell nanoparticles find applications in catalysts, sensors, and theranostics. The full internal 3D atomic structure, however, cannot be resolved by current imaging and diffraction techniques. We analyzed the atomic positions and stress-release mechanism in a cubic Au–Pd core–shell nanoparticle in approximately 1000 times higher resolution than current experimental techniques using large-scale molecular dynamics simulation to overcome these limitations. The core–shell nanocube of 73 nm size was modeled similarly to solution synthesis by random epitaxial deposition of a 4 nm thick shell of Pd atoms onto a Au core of 65 nm side length using reliable interatomic potentials. The internal structure reveals specific deformations and stress relaxation mechanisms that are caused by the +4.8% lattice mismatch of gold relative to palladium and differential confinement of extended particle facets, edges, and corners by one, two, or three Au–Pd interfaces, respectively. The three-dimensional lattice strain causes long-range, arc-like bending of atomic rows along the faces and edges of the particle, especially near the Au–Pd interface, a bulging deformation of the Pd shell, and stacking faults in the Pd shell at the corners of the particle. The strain pattern and mechanism of stress release were further characterized by profiles of the atomic layer spacing in the principal crystallographic directions. Accordingly, strain in the Pd shell is several times larger in the extended facets than near the edges and corners of the nanoparticle, which likely affects adsorption, optical, and electrochemical properties. The findings are consistent with available experimental data, including 3D reconstructions of the same cubic nanoparticle by coherent diffractive imaging (CDI) and may be verified by more powerful experimental techniques in the future. The stress release mechanisms are representative for cubic core–shell nanoparticles with fcc structure and can be explored for different shapes by the same methods.

Chemistry↗

NASA NTRS1998

Variable Complexity Structural Optimization of Shells

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-1808 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition several modeling issues for the design of shells of revolution were studied.

Haftka, Raphael T.↗

NASA NTRS1999

Variable Complexity Structural Optimization of Shells

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-2110 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition, several modeling issues for the design of shells of revolution were studied.

Haftka, Raphael T.↗

DOE OSTI2020

Chromium Nucleosynthesis and Silicon–Carbon Shell Mergers in Massive Stars

In this work, we analyze the production of the element Cr in galactic chemical evolution (GCE) models using the NuGrid nucleosynthesis yields set. We show that the unusually large [Cr/Fe] abundance at [Fe/H] ≈ 0 reported by previous studies using those yields and predicted by our Milky Way model originates from the merging of convective Si-burning and C-burning shells in a 20 ${M}_{\odot }$ model at metallicity Z = 0.01, about an hour before the star explodes. This merger mixes the incomplete burning material in the Si shell, including 51 V and 52 Cr, out to the edge of the carbon/oxygen (CO) core. The adopted supernova model ejects the outer 2 ${M}_{\odot }$ of the CO core, which includes a significant fraction of the Cr-rich material. When including this 20 M⊙ model at Z = 0.01 in the yields interpolation scheme of our GCE model for stars between 15 and 25 ${M}_{\odot }$, we overestimate [Cr/Fe] by an order of magnitude at [Fe/H] ≈ 0 relative to observations in the Galactic disk. This raises a number of questions regarding the occurrence of Si–C shell mergers in nature, the accuracy of different simulation approaches, and the impact of such mergers on the presupernova structure and explosion dynamics. According to the conditions in this 1D stellar model, the substantial penetration of C-shell material into the Si shell could launch a convective–reactive global oscillation if a merger does take place. In any case, GCE provides stringent constraints on the outcome of this stellar evolution phase.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Crushing behaviors of unidirectional carbon fiber reinforced plastic composites under dynamic bending and axial crushing loading

The dynamic crushing characteristics of unidirectional carbon fiber reinforced plastic composites under two loading types, dynamic three-point bending and axial crushing, are investigated by experiment and finite element simulation. Hat section samples with two different layup orientations are tested at various impact velocities to investigate its effects. The experiment results show that delamination plays a critical role in dynamic bending deformation. Different layup orientations lead to similar crushing bending behaviors, but remarkable variations in delamination pattern evolutions. In contrast, layup orientation exerts more significant effects on failure modes and energy absorption in axial crushing. A finite element model with multiple layers of thick shell element and cohesive element is established, and simulations are performed for both dynamic three-point bending and axial crushing. The model can capture the crushing behaviors in the two loading types reasonably well. The damage evolution and energy absorption through various mechanisms at different loading conditions are discussed.

42 ENGINEERING↗

DOE OSTI2020

Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems

Nonadiabatic Molecular Dynamics (NAMD) of excited states has been widely used in the simulation of photoinduced phenomena. However, the inability to treat bond breaking and forming processes with single-reference electronic structure methods limits their application in photochemistry for extended molecular systems. In this work, the extension of excited-state NAMD for open-shell systems is developed and implemented in the NEXMD software. We present the spin-unrestricted CIS and TDSCF formalism for the ground and excited states, analytical derivatives, and nonadiabatic derivative couplings for the respective potential energy surfaces. Next, this methodology is employed to study the photochemical reaction of three model molecules. The results demonstrate the advantage of the open-shell approach in modeling photochemical reactions, especially involving bond breaking processes. We find that the open-shell method lowers the reaction barrier at the bond-breaking limits resulting in larger calculated photochemical quantum yields compared to the respective closed-shell results. We also address problems related to spin contamination in the open-shell method, especially when molecular geometries are far from equilibrium.

36 MATERIALS SCIENCE↗

NASA NTRS1992

A micromechanics-based progressive failure model for laminated composite structures

A micromechanics-based mechanistic model for progressive failure analysis of laminated composite shell structures is developed. A finite-element program for laminated shell analysis is coupled with a micromechanical elasticity solution for predicting failure and effective composite properties. The laminate model is based on a third-order shell theory which allows for both transverse normal and shearing deformations. Results are presented for the progressive failure of a (0/90(4)s graphite/epoxy laminate under uniaxial tension. The effect of fiber volume fraction in the 90-deg plies on laminate behavior was studied, and it was found that decreasing the fiber-volume fraction in the off-axis plies did not affect the laminate stiffness or the ultimate failure load, but significantly increased the load at which initial failure occurred.

Averill, R. C.↗

DOE OSTI2025

Connecting relativistic density functional theory to microscopic calculations

The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For global nuclear calculations, density functional theories (DFTs) have been developed to reduce the complexity and computational cost required in describing nuclear systems. However, DFT often makes approximations and assumptions about terms included in the functional, which may introduce systematic uncertainties compared to microscopic calculations using EFTs. In this work, we investigate possible avenues of improving nuclear DFT using nonlinear relativistic mean-field (RMF) theory. We explore the impact of RMF model extensions by fitting the nonlinear RMF model to predictions of nuclear matter and selected closed-shell nuclei using four successful chiral EFT Hamiltonians. We find that these model extensions are impactful and important in capturing the physics present within chiral Hamiltonians, particularly for charge radii and neutron skins of closed-shell nuclei. However, there are additional effects that are not captured within the RMF model, particularly within the isoscalar sector of RMF theory. Additional model extensions and the reliability of the nonlinear RMF model are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2018

Possible interpretation of the newly observed Ω ( 2012 ) state

Inspired by the newly observed $Ω (2012)$ state at Belle II, we investigate the two-body strong decays of $Ω$ baryons up to $N = 2$ shell within the chiral quark model. Our results indicate that (i) the newly observed $Ω (2012)$ state could be assigned to the spin-parity $J^P = 3 / 2^-$ state |$70,^{2}10, 1, 1, \frac{3^-}{2}$$\rangle$ and the experimental data can be reasonably described. However, the spin-parity $J^P = 1 / 2^-$ state |$70,^{2}10, 1, 1, \frac{1^-}{2}$$\rangle$ and spin-parity $J^P = 3 / 2^+$ state |$56, ^{4}10, 2, 0, \frac{3^+}{2}$$\rangle$ cannot be completely excluded. (ii) The $D$-wave states in the $N = 2$ shell are most likely to be narrow states with a width of dozens of MeV and have a good potential to be observed in the $\Xi$$K$ and/or $\Xi(1530)K$ channels in future experiments. The $Ω(2250)$ resonance listed in PDG may be a good candidate for the $J^P$ = $5/2^+$ $1D$ wave state |$56$,$^{4}10$, $2, 2$, $5/2^+$ $\rangle$ .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1993

Three-dimensional spherical models of layered and whole mantle convection

We present numerical calculations of three-dimensional spherical shell thermal convection for constant viscosity and stratified viscosity models of whole-layer and two-layer mantle convection. These four examples are intended to provide theoretical guidance for determining the style of convection that is occurring in Earth's mantle. An impermeable interface between the upper and lower convecting shells in the two-layer solutions is placed at a depth of 670 km to coincide with the mantle seismic discontinuity that divides the upper and lower mantle. The interface results in an internal thermal boundary layer that raises the mean temperature in the lower shell by about 1400 K compared to the whole-layer solutions. The patterns of convection in the upper part of the whole-layer solutions are dominated by narrow arcuate sheetlike downflows in a background of weak upflow. In contrast, the upper shells of the two-layer solutions have complicated networks of convective rolls with the upflows and downflows having very similar structure. The structure of convection in the lower shells is similar to that in the lower part of the whole-layer solutions. Based on the horizontal structure of subduction zones on Earth's surface and on tomographic images of temperature variations in Earth's mantle, we conclude that the style of convection in Earth's mantle is more like that of the whole-mantle models.

Glatzmaier, Gary A.↗

DOE OSTI2022

Classical cosmological collider physics and primordial features

Features in the inflationary landscape can inject extra energies to inflation models and produce on-shell particles with masses much larger than the Hubble scale of inflation. This possibility extends the energy reach of the program of cosmological collider physics, in which signals associated with these particles are generically Boltzmann-suppressed. Here we study the mechanisms of this classical cosmological collider in two categories of primordial features. In the first category, the primordial feature is classical oscillation, which includes the case of coherent oscillation of a massive field and the case of oscillatory features in the inflationary potential. The second category includes any sharp feature in the inflation model. All these classical features can excite unsuppressed quantum modes of other heavy fields which leave observational signatures in primordial non-Gaussianities, including the information about the particle spectra of these heavy degrees of freedom.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Generating forces in confinement via polymerization

Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft shells by pure self-assembly, motivated by the fact that biological polymer networks like the cytoskeleton can exert forces, move objects, and deform membranes by simply growing, even in the absence of molecular motors. We address this question by investigating polymer force generation by varying the release rate, the structure, and the interactions of self-assembling monomers. First, we develop a toy computational model of polymerization in a soft elastic shell that reveals the emergence of spontaneous bundling which enhances shell deformation. We then extend our model to account more explicitly for monomer binding dynamics. We find that the rate at which monomers are released into the interior of the shell is a crucial parameter for achieving deformation through polymer growth. Lastly, we demonstrate that the introduction of multivalent particles that can join polymers can either improve or impede polymer performance, depending on the amount and on the structure of the multivalent particles. Our results provide guidance for the experimental realization of polymer systems that can perform work at the nanoscale, for example through rationally designed self-assembling proteins or nucleic acids.

Osmanović, Dino [University of California at Los A↗