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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Scattering Matrix Determination in Crystalline Materials from 4D Scanning Transmission Electron Microscopy at a Single Defocus Value

Recent work has revived interest in the scattering matrix formulation of electron scattering in transmission electron microscopy as a stepping stone toward atomic-resolution structure determination in the presence of multiple scattering. Here, we discuss ways of visualizing the scattering matrix that make its properties clear. Through a simulation-based case study incorporating shot noise, we shown how regularizing on this continuity enables the scattering matrix to be reconstructed from 4D scanning transmission electron microscopy (STEM) measurements from a single defocus value. Intriguingly, for crystalline samples, this process also yields the sample thickness to nanometer accuracy with no a priori knowledge about the sample structure. The reconstruction quality is gauged by using the reconstructed scattering matrix to simulate STEM images at defocus values different from that of the data from which it was reconstructed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of geometrical constraint condition on the formation of nanoscale twins in the Ni-based metallic glass composite

We investigated the effect of geometrically constrained stress-strain conditions on the formation of nanotwins in alpha-brass phase reinforced Ni59Zr20Ti16Si2Sn3 metallic glass (MG) matrix deformed under macroscopic uniaxial compression. The specific geometrically constrained conditions in the samples lead to a deviation from a simple uniaxial state to a multi-axial stress state, for which nanocrystallization in the MG matrix together with nanoscale twinning of the brass reinforcement is observed in localized regions during plastic flow. The nanocrystals in the MG matrix and the appearance of the twinned structure in the reinforcements indicate that the strain energy is highly confined and the local stress reaches a very high level upon yielding. Both the effective distribution of reinforcements on the strain enhancement of composite and the effects of the complicated stress states on the development of nanotwins in the second-phase brass particles are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Non-Equilibrium Synthesis of Highly Active Nanostructured, Oxygen-Incorporated Amorphous Molybdenum Sulfide HER Electrocatalyst

Molybdenum sulfide emerged as promising hydrogen evolution reaction (HER) electrocatalyst thanks to its high intrinsic activity, however its limited active sites exposure and low conductivity hamper its performance. To address these drawbacks, the non-equilibrium nature of pulsed laser deposition (PLD) is exploited to synthesize self-supported hierarchical nanoarchitectures by gas phase nucleation and sequential attachment of defective molybdenum sulfide clusters. Furthermore, the physics of the process are studied by in situ diagnostics and correlated to the properties of the resulting electrocatalyst. The as-synthesized architectures have a disordered nanocrystalline structure, with nanodomains of bent, defective S-Mo-S layers embedded in an amorphous matrix, with excess sulfur and segregated molybdenum particles. Oxygen incorporation in this structure fosters the creation of amorphous oxide/oxysulfide nanophases with high electrical conductivity, enabling fast electron transfer to the active sites. The combined effect of the nanocrystalline pristine structure and the surface oxidation enhances the performance leading to small overpotentials, very fast kinetics (35.1 mV dec -1 Tafel slope) and remarkable long-term stability for continuous operation up to -1 A cm -2 . This work shows possible new avenues in catalytic design arising from a non-equilibrium technique as PLD and the importance of structural and chemical control to improve the HER performance of MoS-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

CRISPR interference to interrogate genes that control biofilm formation in Pseudomonas fluorescens

Bacterial biofilm formation involves signaling and regulatory pathways that control the transition from motile to sessile lifestyle, production of extracellular polymeric matrix, and maturation of the biofilm 3D structure. Biofilms are extensively studied because of their importance in biomedical, ecological and industrial settings. Gene inactivation is a powerful approach for functional studies but it is often labor intensive, limiting systematic gene surveys to the most tractable bacterial hosts. Here, we adapted the CRISPR interference (CRISPRi) system for use in diverse strain isolates of P. fluorescens, SBW25, WH6 and Pf0-1. We found that CRISPRi is applicable to study complex phenotypes such as cell morphology, motility and biofilm formation over extended periods of time. In SBW25, CRISPRi-mediated silencing of genes encoding the GacA/S two-component system and regulatory proteins associated with the cylic di-GMP signaling messenger produced swarming and biofilm phenotypes similar to those obtained after gene inactivation. Combined with detailed confocal microscopy of biofilms, our study also revealed novel phenotypes associated with extracellular matrix biosynthesis as well as the potent inhibition of SBW25 biofilm formation mediated by the PFLU1114 operon. We conclude that CRISPRi is a reliable and scalable approach to investigate gene networks in the diverse P. fluorescens group.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

The Coulomb, exchange, and correlation components of the electron-electron repulsion in harmonium atoms

Highly accurate Coulomb, exchange, and correlation components of the electron-electron repulsion energies of the three-electron harmonium atoms in the {sup 2}P{sub −} and {sup 4}P{sub +} states are obtained for 19 values of the confinement strength ω ranging from 10{sup −3} to 10{sup 3}. The computed data are consistent with their ω → 0 and ω → ∞ asymptotics that are given by closed-form algebraic expressions. Robust approximants that accurately reproduce the actual values of the energy components while strictly conforming to these limits are constructed, opening an avenue to stringent tests capable of predicting the performance of electronic structure methods for systems with varying extents of the dynamical and nondynamical electron correlation. The values of the correlation components, paired with the computed 1-matrices are expected to be particularly useful in the context of benchmarking of approximate density matrix functionals.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Coarsening dynamics of ternary polymer solutions with mobility and viscosity contrasts

Using phase-field simulations, we investigate the bulk coarsening dynamics of ternary polymer solutions undergoing a glass transition for two models of phase separation: diffusion only and with hydrodynamics. The glass transition is incorporated in both models by imposing mobility and viscosity contrasts between the polymer-rich and polymer-poor phases of the evolving microstructure. For microstructures composed of polymer-poor clusters in a polymer-rich matrix, the mobility and viscosity contrasts significantly hinder coarsening, effectively leading to structural arrest. For microstructures composed of polymer-rich clusters in a polymer-poor matrix, the mobility and viscosity contrasts do not impede domain growth; rather, they change the transient concentration of the polymer-rich phase, altering the shape of the discrete domains. This effect introduces several complexities to the coarsening process, including percolation inversion of the polymer-rich and polymer-poor phases—a phenomenon normally attributed to viscoelastic phase separation.

Chemistry↗
DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗
NASA NTRS1985

Parametric Stiffness Control of Flexible Structures

An unconventional method for control of flexible space structures using feedback control of certain elements of the stiffness matrix is discussed. The advantage of using this method of configuration control is that it can be accomplished in practical structures by changing the initial stress state in the structure. The initial stress state can be controlled hydraulically or by cables. The method leads, however, to nonlinear control equations. In particular, a long slender truss structure under cable induced initial compression is examined. both analytical and numerical analyses are presented. Nonlinear analysis using center manifold theory and normal form theory is used to determine criteria on the nonlinear control gains for stable or unstable operation. The analysis is made possible by the use of the exact computer algebra system MACSYMA.

Moon, F. C.↗
NASA NTRS1998

Effects of Fiber/Matrix Interface and its Composition on Mechanical Properties of Hi Nicalon/Celsian Composites

Fiber-reinforced ceramic matrix composites (CMC) are prospective candidate materials for high temperature structural applications in aerospace, energy conservation, power generation, nuclear, petrochemical, and other industries. At NASA Lewis, we are investigating celsian matrix composites reinforced with various types of silicon carbide fibers. The objective of the present study was to investigate the effects of fiber/matrix interface and its composition on the mechanical properties of silicon carbide (Hi-Nicalon) fiber-reinforced celsian matrix composites.

Bansal, Narottam P.↗
DOE OSTI2012

Computer modeling of self-assembly of the crystal structure of zeolite Na{sub 384}[Al{sub 384}Si{sub 384}O{sub 1536}] (H{sub 2}O){sub 422} (LTN, cF4080) from suprapolyhedral cluster precursors AB{sub 2} (A-K{sub 48}, B-K{sub 24})

Combinatorial and topological analyses and a simulation of the self-assembly of zeolite crystal structure Na{sub 384}Al{sub 384}Si{sub 384}O{sub 1536} {center_dot} 422H{sub 2}O (LTN, sp. gr. Fd3 bar) have been performed using computer methods (TOPOS program package). A cubic cell with the parameters a = 36.95 Angstrom-Sign and V = 50 449 Angstrom-Sign {sup 3} contains 768 framework-forming AlO{sub 4}- and SiO{sub 4} tetrahedra (T tetrahedra). The method of complete expansion of a 3D factor graph in nonintersecting cluster substructures in the tetrahedral T framework was used to reveal nanocluster precursors: A composed of 48 T tetrahedra (A-K{sub 48}) and B composed of 24 T tetrahedra (B-K{sub 24}). The nanocluster precursors A and B correspond to the polyhedral T clusters (tiles) 48T-grc and 24T-toc; they are involved in the matrix self-assembly of the crystal structure within the supracluster AB{sub 2}. The centers of clusters A and B occupy the positions of Mg and Cu atoms in the Laves net AB{sub 2} = MgCu{sub 2}; i.e., the zeolite structure is a suprapolyhedral analog of an intermetallic compound. The self-assembly code of a 3D structure from complementary bound nanocluster precursors is completely reconstuctured in the following form: supracluster {yields} primary chain {yields} microlayer {yields} microframework {yields} ...framework. The localization of the Na{sup +} template cations in the 6T- and 8T rings of nanocluster precursors A and B and Na{sup +} spacer cations in the 28T-ltn tile with the formation of tetrahedral configuration and in the center of 6-ring, which arises as a result of bonding two B nanoclusters, is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

Expansion and improvements of the FORMA system for response and load analysis. Volume 1: Programming manual

Techniques are presented for the solution of structural dynamic systems on an electronic digital computer using FORMA (FORTRAN Matrix Analysis). FORMA is a library of subroutines coded in FORTRAN 4 for the efficient solution of structural dynamics problems. These subroutines are in the form of building blocks that can be put together to solve a large variety of structural dynamics problems. The obvious advantage of the building block approach is that programming and checkout time are limited to that required for putting the blocks together in the proper order.

Wohlen, R. L.↗
DOE OSTI2016

TREAT reactor LEU fuel-clad chemical interaction empirical modeling analysis

DOE is converting TREAT (Transient Reactor Test) facility from its existing highly enriched uranium (HEU) core to a low-enriched uranium (LEU) core. In order to assess the magnitude of chemical interaction between fuel and cladding materials during physical contact under expected TREAT operational limits, planned transients tests, and reactivity accident scenarios, a combination of experimental testing and thermodynamic modeling was performed to predict the expected chemical interactions among fuel and cladding chemical constituents. Thermodynamic calculations were then validated with empirical data from experiments that emulate TREAT's expected upper operational limits. Pellet samples composed of LEU oxide powder dispersed in a graphite matrix had intimate contact with zirconium-based alloy cladding. The samples were subjected to long-term isothermal heating under high vacuum. Specimen characterization consisted of scanning electron microscopy, x-ray diffraction analysis, and x-ray tomography. ThermoCalc software and Ellingham's diagrams were used for thermodynamic calculations. The X-ray tomography and SEM analysis of the pellets showed a homogeneous distribution of UO{sub 2} particles within the graphite matrix with isolated larger UO{sub 2} agglomerates. The SEM analysis showed the formation of a lamellar structure between the large UO{sub 2} agglomerate and the graphite matrix. This is an indication that diffusion is taking place at a rather moderate temperature and reaction time during the pellet fabrication. Secondary phases, with high Al and Mg content, were detected inside a UO{sub 2} agglomerate using SEM in SE/EBSD mode and chemical analysis with EDS. LEU feedstock impurities, as Al and Mg, seem to promote the chemical reactivity between UO{sub 2} particles and graphite matrix. XRD analysis of a pellet sample showed the presence of UO{sub 2} and graphite, but no other crystalline phases were detected with this technique. Thermodynamic analysis through the use of Ellingham diagrams showed that within TREAT's operational to reactivity accident temperature (278-820 Celsius degrees), UO{sub 2} can be reduced to U metal by Zr due to a more favorable ΔG for the oxidation of Zr.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Aluminum/SmCo 5 composites for structural and magnetic applications

Metal-bonded magnetic composites (MBMCs) present a promising alternative to dense sintered magnets, particularly for intricate components. Compared to polymer-based bonded magnets, MBMCs have wider applicability in harsh environments. In this paper, we demonstrate a solid-state shear-based manufacturing technique to introduce localized magnetization into a paramagnetic aluminum matrix by embedding SmCo5 permanent magnet particles. Our magnetic composites display hard magnetic behavior with a coercivity of 13 kOe and a remanent magnetization of 4.32 emu/g. In addition to magnetization, we also report a 9% improvement in Young’s modulus. Despite the local temperature rise during processing, the magnetic phases didn’t decompose into unwanted phases, preserving the composite's hard magnetic properties. Creation of an interfacial metallurgical bond with the matrix ensured the suitability of the composites for structural applications. Our study investigates the mechanical, and functional properties of composites, paving the way for lightweight structural magnetic composites with a transformative potential in the aerospace, nuclear, and automotive applications. This work underscores the potential for further optimization and development to drive innovations in magnet and equipment design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deep learning potential of mean force between polymer grafted nanoparticles

Grafting polymer chains on the surfaces of nanoparticles is a well-known route to control their self-assembly and distribution in a polymer matrix. A wide variety of self-assembled structures are achieved by changing the grafting patterns on the surface of an individual nanoparticle. However, an accurate estimation of the effective potential of mean force between a pair of grafted nanoparticles that determines their assembly and distribution in a polymer matrix is an outstanding challenge in nanoscience. We address this problem via deep learning. As a proof of concept, here we report a deep learning framework that learns the interaction between a pair of single-chain grafted spherical nanoparticles from their molecular dynamics trajectory. Subsequently, we carry out the deep learning potential of mean force-based molecular simulation that predicts the self-assembly of a large number of single-chain grafted nanoparticles into various anisotropic superstructures, including percolating networks and bilayers depending on the nanoparticle concentration in three-dimensions. The deep learning potential of mean force-predicted self-assembled superstructures are consistent with the actual superstructures of single-chain polymer grafted spherical nanoparticles. This deep learning framework is very generic and extensible to more complex systems including multiple-chain grafted nanoparticles. Finally, we expect that this deep learning approach will accelerate the characterization and prediction of the self-assembly and phase behaviour of polymer-grafted and unfunctionalized nanoparticles in free space or a polymer matrix.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Modeling and life prediction methodology for Titanium Matrix Composites subjected to mission profiles

Titanium matrix composites (TMC) are being evaluated as structural materials for elevated temperature applications in future generation hypersonic vehicles. In such applications, TMC components are subjected to complex thermomechanical loading profiles at various elevated temperatures. Therefore, thermomechanical fatigue (TMF) testing, using a simulated mission profile, is essential for evaluation and development of life prediction methodologies. The objective of the research presented in this paper was to evaluate the TMF response of the (0/90)2s SCS-6/Timetal-21S subjected to a generic hypersonic flight profile and its portions with a temperature ranging from -130 C to 816 C. It was found that the composite modulus, prior to rapid degradation, had consistent values for all the profiles tested. A micromechanics based analysis was used to predict the stress-strain response of the laminate and of the constituents in each ply during thermomechanical loading conditions by using only constituent properties as input. The fiber was modeled as elastic with transverse orthotropic and temperature dependent properties. The matrix was modeled using a thermoviscoplastic constitutive relation. In the analysis, the composite modulus degradation was assumed to result from matrix cracking and was modeled by reducing the matrix modulus. Fatigue lives of the composite subjected to the complex generic hypersonic flight profile were well correlated using the predicted stress in 0 degree fibers.

Mirdamadi, M.↗
NASA NTRS1994

Applying transfer matrix method to the estimation of the modal characteristics of the NASA Mini-Mass Truss

It is beneficial to use a distributed parameter model for large space structures because the approach minimizes the number of model parameters. Holzer's transfer matrix method provides a useful means to simplify and standardize the procedure for solving the system of partial differential equations. Any large space structures can be broken down into sub-structures with simple elastic and dynamical properties. For each single element, such as beam, tether, or rigid body, we can derive the corresponding transfer matrix. Combining these elements' matrices enables the solution of the global system equations. The characteristics equation can then be formed by satisfying the appropriate boundary conditions. Then natural frequencies and mode shapes can be determined by searching the roots of the characteristic equation at frequencies within the range of interest. This paper applies this methodology, and the maximum likelihood estimation method, to refine the modal characteristics of the NASA Mini-Mast Truss by successively matching the theoretical response to the test data of the truss. The method is being applied to more complex configurations.

Shen, Ji-Yao↗
DOE OSTI2017

Study of Tritium Transport in Nuclear-Grade Graphite and Molten Fluoride Salt Systems

High-temperature salts are proposed as coolant in recent reactor technologies including Fluoride Salt-Cooled High Temperature Reactor (FHR) with fluoride salt as primary and secondary loop coolant, Molten Salt Reactors (MSRs) with fuel salt, and high-magnetic-field fusion machines with salt coolant blanket. The baseline coolant is {sup 7}Li{sub 2}BeF{sub 4} (flibe) due to its good thermal-hydraulic and neutronic properties. Tritium produced in flibe due to neutron irradiation makes the issue of tritium transport an area of great interest. In the temperature range of 427- 704 deg. C, tritium readily diffuses through metallic reactor structural materials, which makes tritium control and capture a key technical challenge. It is anticipated that tritium can be captured by graphite, as graphite material showed a high affinity for tritium in the Molten Salt Reactor Experiment (MSRE) due to the porous and irregular crystallite microstructure. Two types of nuclear grade graphite which used as core components for FHR: matrix graphite, which encapsulates the TRISO (Tri-structural-isotropic) fuel particles in FHR, and high purity, isotropic nuclear grade graphite IG-110 which can be used as moderator and reflector in reactor core for both fission and fusion reactor. The microstructure of matrix graphite and IG-110 is different from that of matrix graphite, due to the raw material and manufacturing processes. There are three phenomena important for predicting tritium transport in graphite-salt systems: tritium species diffusion in molten flibe; tritium species transport at the salt-graphite interface; and tritium species transport in graphite. In this summary microstructure characterization of IG-110 and matrix graphite, characterization of graphite-salt interface as well as techniques for trace tritium detection in graphite are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗