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DOE OSTI2025

Orientational Disorder of NH3 in Hexammine Magnesium Borohydride

Hexammine magnesium borohydride, Mg(NH3)6(BH4)2, consists of adducted NH3 molecules locked in a matrix of Mg cations and borohydride anions. It is a candidate material for hydrogen storage, with 16.8 wt % hydrogen stored in both the NH3 and borohydride anions. It may also be of interest as an Mg2+-conducting electrolyte in solid-state batteries. Its crystal structure has, until now, eluded a proper structural solution due to ambiguity regarding the NH3 position and behavior. In this work, we show using synchrotron X-ray diffraction that the room-temperature structure can be solved only with a model assuming the orientational disorder of ammonia molecules within the crystal structure. Cooling the sample to 120 K yields additional Bragg peaks, which can be solved only with a unit cell expansion consistent with the freezing of the orientational freedom of ammonia molecules. Using this insight from the structure solution, we performed a full assignment of the vibrational modes in the room-temperature infrared spectrum.

08 HYDROGEN↗

NASA NTRS1995

Langley's CSI evolutionary model: Phase 2

Phase 2 testbed is part of a sequence of laboratory models, developed at NASA Langley Research Center, to enhance our understanding on how to model, control, and design structures for space applications. A key problem with structures that must perform in space is the appearance of unwanted vibrations during operations. Instruments, design independently by different scientists, must share the same vehicle causing them to interact with each other. Once in space, these problems are difficult to correct and therefore, prediction via analysis design, and experiments is very important. Phase 2 laboratory model and its predecessors are designed to fill a gap between theory and practice and to aid in understanding important aspects in modeling, sensor and actuator technology, ground testing techniques, and control design issues. This document provides detailed information on the truss structure and its main components, control computer architecture, and structural models generated along with corresponding experimental results.

Horta, Lucas G.↗

DOE OSTI2020

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on large-scale molecular dynamics simulations with atomistic resolution that we presented recently [Sánchez et al., Soft Matter 2019, 15, 9437], in which we produced the first four deposition cycles of a multilayer obtained by alternate exposure of a flat silica substrate to aqueous electrolyte solutions of such polymers at 0.1M of NaCl. In contrast to any previous work, here we perform a local structural analysis that allows us to determine the dependence of the multilayer properties on the distance to the substrate. We prove that the large accumulation of water and ions next to the substrate observed in previous overall measurements actually decreases the degree of intrinsic charge compensation, but this remains as the main mechanism within the interface region. We show that the range of influence of the substrate reaches approximately 3 nm, whereas the structure of the outer region is rather independent from the position. This detailed characterization is essential for the development of accurate mesoscale models able to reach length and time scales of technological interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

A transputer based finite element solver

The feasibility of performing FEM structural-mechanics analyses on transputer systems is investigated experimentally. Transputers are programmable microprocessors equipped with local memory and point-to-point communication links; they can be joined in a large concurrent system via a programming language which supports distributed processing; this permits parallel processing at relatively low hardware cost. The computational tasks required by FEM programs are reviewed; the hardware (one PC, one master transputer, and 12 slave transputers) employed in the test calculations is described; and results demonstrating the speed and efficiency of the transputer array in assembling a global stiffness matrix and performing Gauss-Jordan matrix inversion are presented in graphs. It is predicted that larger transputer networks could approach the power of supercomputers at minicomputer costs.

Favenesi, J. A.↗

NASA NTRS1991

Estimation of the engineering elastic constants of a directionally solidified superalloy for finite element structural analysis

The temperature-dependent engineering elastic constants of a directionally solidified nickel-base superalloy were estimated from the single-crystal elastic constants of nickel and MAR-MOO2 superalloy by using Wells' method. In this method, the directionally solidified (columnar-grained) nickel-base superalloy was modeled as a transversely isotropic material, and the five independent elastic constants of the transversely isotropic material were determined from the three independent elastic constants of a cubic single crystal. Solidification for both the single crystals and the directionally solidified superalloy was assumed to be along the (001) direction. Temperature-dependent Young's moduli in longitudinal and transverse directions, shear moduli, and Poisson's ratios were tabulated for the directionally solidified nickel-base superalloy. These engineering elastic constants could be used as input for performing finite element structural analysis of directionally solidified turbine engine components.

Abdul-Aziz, Ali↗

DOE OSTI2020

High-Capacity P2-Type Na x Li 0.25 Mn 0.75 O 2 Cathode Enabled by Anionic Oxygen Redox

Sodium-ion battery technology has attracted significant attention due to its substantial cost advantage and similar operating mechanism to Li-ion batteries. P2-type sodium manganese oxide cathode is one of the most promising candidates, demonstrating both high capacity and good cycling stability. Here, we explore the lattice oxygen activity in layered sodium transition metal oxides. We synthesize a series of sodium lithium manganese oxides, NaxLi 0.25 Mn 0.75 O2 (x = 0.75 – 0.833), to optimize Na content. We further investigate the charge compensation mechanism for the best performing Na 0.75 Li 0.25 Mn 0.75 O 2 over an extensive electrochemical cycling window. The large charge and discharge capacity is enabled by reversible lattice oxygen redox in the high voltage region (≥2.5 V), along with Mn redox at the voltages below 2.5 V. Additionally, we reveal a small amount of oxygen gas evolution, 0.04% of the total oxygen in Na 0.25 Li 0.25 Mn 0.75 O 2 . This initial study will trigger an interest in the lattice oxygen activity in layered sodium metal oxide cathode, therefore, leading to better understanding of its correlation with crystal structure and electrochemical performance.

25 ENERGY STORAGE↗

NASA NTRS1993

Integrated design and experimental validation of the CSI evolutionary structure

An experimental validation of the optimization-based integrated design methodology performed under the Controls-Structures Interaction (CSI) program for a class of flexible spacecraft is reviewed. The studies have been performed using an integrated design software tool which is under development at the NASA-Langley Research Center. It is analytically and experimentally demonstrated that integrated controls-structures design can yield designs which are substantially superior to those obtained through the traditional sequential approach.

Maghami, P. G.↗

DOE OSTI2020

Light Water Reactor Sustainability Program Materials Research Pathway Technical Program Plan

The Materials Research (MR) Pathway within the Light Water Reactor Sustainability (LWRS) Program is charged with performing the research and development (R&D) to develop the scientific basis for understanding and predicting long-term environmental degradation behavior of materials in nuclear reactors. Furthermore, it is essential to use the mechanistic understanding of degradation phenomena in materials to develop mitigation, repair, and new material alternatives for existing components. The work will provide data and methods to assess performance of systems, structures, and components (SSCs) essential to safe and sustained reactor operations. The R&D products developed from the LWRS Program will be used by utilities, industry groups, and regulators to inform operational and regulatory requirements for materials in reactor SSCs subjected to long-term operation conditions, providing key input to both regulators and industry. The intent of this research is to help in reducing the operating costs, which may be in the form of offset maintenance costs due to better predictive models for component lifetimes, improved analysis of materials through nondestructive evaluation, reduced costs for repairs, or extended performance of plants through the selection of improved replacement materials. To best achieve this, industry experience and guidance are important as is their role in coordinated or collaborative research projects. The objectives of this report are to describe the motivation and organization of the MR Pathway within the LWRS Program, provide details on the individual research tasks within the MR Pathway, describe the outcomes and deliverables of the MR Pathway, including recent technical highlights and progress, and list the requirements for performing the research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2019

In-Space Robotic Assembly Joint Characterization Approach

This paper describes the test systems and approaches developed to characterize the performance of a structural joint that is intended for robotic in-space assembly (ISA). The design of the joint is based on a heritage concept from National Aeronautics and Space Administration (NASA) Langley Research Center (LaRC) originally intended for structural assembly by astronauts during extravehicular activity (EVA). Its design was modified under a public-private partnership and is intended to accelerate the availability of, and reduce costs for the infusion of NASA developed technologies into commercial ISA systems. Test systems were developed to measure the axial, bending, and torsional stiffness of the joint at a wide range of temperatures. A test system was also developed to measure the reliability of the joint in terms of translation and rotation when disassembled and re-assembled in space. These test systems were used to characterize the joint behavior and provide performance data for the iterative joint design process. The paper also lists the lessons learned to aid testing of next generation robotic in-space assembly joints.

Abraham, Nijo A.↗

NASA NTRSDate not supplied

Design and Predicted Performance of 4-m Baseline Habitable-Zone Exoplanet Observatory Telescope

The Habitable Exoplanet Observatory Mission (HabEx) is one of four missions which NASA is studying. Its goal is to directly image and spectroscopically characterize planets in the habitable zone around nearby sun-like stars. Additionally, HabEx would perform a broad range of general astrophysics science enabled by 115 to 1700 nm spectral range and 3x3 arc-minute FOV instruments. Critical to achieving its science goals is a large, ultra-stable UV/Optical/Near-IR (UVOIR) telescope. The baseline HabEx telescope is a 4-meter off-axis unobscured three-mirror-anastigmatic, diffraction limited at 400 nm with wavefront stability on the order of a few 10s of picometers. This paper summarizes how science driven systems engineering (using science requirements to derive engineering specifications) resulting in the opto-mechanical design of the HabEx baseline optical telescope assembly. And, how Structural Thermal Optical Performance (STOP) modeling predicts tolerance compliance.

H Philip Stahl↗

DOE OSTI2020

Disorder effects in nitride semiconductors: impact on fundamental and device properties

Abstract Semiconductor structures used for fundamental or device applications most often incorporate alloy materials. In “usual” or “common” III–V alloys, based on the InGaAsP or InGaAlAs material systems, the effects of compositional disorder on the electronic properties can be treated in a perturbative approach. This is not the case in the more recent nitride-based GaInAlN alloys, where the potential changes associated with the various atoms induce strong localization effects, which cannot be described perturbatively. Since the early studies of these materials and devices, disorder effects have indeed been identified to play a major role in their properties. Although many studies have been performed on the structural characterization of materials, on intrinsic electronic localization properties, and on the impact of disorder on device operation, there are still many open questions on all these topics. Taking disorder into account also leads to unmanageable problems in simulations. As a prerequisite to address material and device simulations, a critical examination of experiments must be considered to ensure that one measures intrinsic parameters as these materials are difficult to grow with low defect densities. A specific property of nitride semiconductors that can obscure intrinsic properties is the strong spontaneous and piezoelectric fields. We outline in this review the remaining challenges faced when attempting to fully describe nitride-based material systems, taking the examples of LEDs. The objectives of a better understanding of disorder phenomena are to explain the hidden phenomena often forcing one to use ad hoc parameters, or additional poorly defined concepts, to make simulations agree with experiments. Finally, we describe a novel simulation tool based on a mathematical breakthrough to solve the Schrödinger equation in disordered potentials that facilitates 3D simulations that include alloy disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

International network of nuclear structure and decay data evaluators

Compilation, evaluation and dissemination of nuclear data are arduous tasks that rely on contributions from experts in both the basic and applied sciences communities whose efforts are coordinated by the International Atomic Energy Agency (IAEA). The Evaluated Nuclear Structure Data File (ENSDF) includes the most extensive and comprehensive set of nuclear structure and decay data evaluations performed by the international network of Nuclear Structure and Decay Data evaluators (NSDD) under the auspices of the IAEA. In this report we describe the recent NSDD activities supported by the IAEA and provide some future perspectives.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2000

Compression Strength of Composite Primary Structural Components

The focus of research activities under NASA Grant NAG-1-2035 was the response and failure of thin-walled structural components. The research is applicable to the primary load carrying structure of flight vehicles, with particular emphasis on fuselage and wing'structure. Analyses and tests were performed that are applicable to the following structural components an aft pressure bulkhead, or a composite pressure dome, pressure cabin damage containment, and fuselage frames subject to crash-type loads.

Johnson, Eric R.↗

NASA NTRS2006

Computational Analysis of a Chevron Nozzle Uniquely Tailored for Propulsion Airframe Aeroacoustics

A computational flow field and predicted jet noise source analysis is presented for asymmetrical fan chevrons on a modern separate flow nozzle at take off conditions. The propulsion airframe aeroacoustic asymmetric fan nozzle is designed with an azimuthally varying chevron pattern with longer chevrons close to the pylon. A baseline round nozzle without chevrons and a reference nozzle with azimuthally uniform chevrons are also studied. The intent of the asymmetric fan chevron nozzle was to improve the noise reduction potential by creating a favorable propulsion airframe aeroacoustic interaction effect between the pylon and chevron nozzle. This favorable interaction and improved noise reduction was observed in model scale tests and flight test data and has been reported in other studies. The goal of this study was to identify the fundamental flow and noise source mechanisms. The flow simulation uses the asymptotically steady, compressible Reynolds averaged Navier-Stokes equations on a structured grid. Flow computations are performed using the parallel, multi-block, structured grid code PAB3D. Local noise sources were mapped and integrated computationally using the Jet3D code based upon the Lighthill Acoustic Analogy with anisotropic Reynolds stress modeling. In this study, trends of noise reduction were correctly predicted. Jet3D was also utilized to produce noise source maps that were then correlated to local flow features. The flow studies show that asymmetry of the longer fan chevrons near the pylon work to reduce the strength of the secondary flow induced by the pylon itself, such that the asymmetric merging of the fan and core shear layers is significantly delayed. The effect is to reduce the peak turbulence kinetic energy and shift it downstream, reducing overall noise production. This combined flow and noise prediction approach has yielded considerable understanding of the physics of a fan chevron nozzle designed to include propulsion airframe aeroacoustic interaction effects.

Massey, Steven J.↗

NASA NTRS2009

Refined Zigzag Theory for Laminated Composite and Sandwich Plates

A refined zigzag theory is presented for laminated-composite and sandwich plates that includes the kinematics of first-order shear deformation theory as its baseline. The theory is variationally consistent and is derived from the virtual work principle. Novel piecewise-linear zigzag functions that provide a more realistic representation of the deformation states of transverse-shear-flexible plates than other similar theories are used. The formulation does not enforce full continuity of the transverse shear stresses across the plate s thickness, yet is robust. Transverse-shear correction factors are not required to yield accurate results. The theory is devoid of the shortcomings inherent in the previous zigzag theories including shear-force inconsistency and difficulties in simulating clamped boundary conditions, which have greatly limited the accuracy of these theories. This new theory requires only C(sup 0)-continuous kinematic approximations and is perfectly suited for developing computationally efficient finite elements. The theory should be useful for obtaining relatively efficient, accurate estimates of structural response needed to design high-performance load-bearing aerospace structures.

Tessler, Alexander↗

NASA NTRS1988

Influence of the structure of inlet free-stream turbulence on diffuser performance

The pressure recovery coefficient of a two-dimensional diffuser (Cp) was found to be significantly affected by the intensity and structure of the inlet free-stream turbulence. Significantly larger values of Cp occurred for the case of highly anisotropic inlet free-stream turbulence with the plane of rotation of the eddies parallel to the free-stream flow and perpendicular to the diverging walls of the diffuser, as compared to the values of Cp for the case of grid-generated near-isotropic inlet conditions. The relatively high values of Cp for the case of the highly anisotropic inlet free-stream turbulence conditions can be attributed to highly effective mixing, where the plane of rotation of the eddies facilitates a direct transport of momentum from the free-stream to the boundary layers along the diverging walls of the diffuser, as compared to the mixing that occurs with grid-generated highly unorganized eddies.

Hoffmann, Jon A.↗

NASA NTRS1992

The 3D inelastic analysis methods for hot section components

A two-year program to develop advanced 3D inelastic structural stress analysis methods and solution strategies for more accurate and cost effective analysis of combustors, turbine blades, and vanes is described. The approach was to develop a matrix of formulation elements and constitutive models. Three constitutive models were developed in conjunction with optimized iterating techniques, accelerators, and convergence criteria within a framework of dynamic time incrementing. Three formulation models were developed: an eight-noded midsurface shell element; a nine-noded midsurface shell element; and a twenty-noded isoparametric solid element. A separate computer program has been developed for each combination of constitutive model-formulation model. Each program provides a functional stand alone capability for performing cyclic nonlinear structural analysis. In addition, the analysis capabilities incorporated into each program can be abstracted in subroutine form for incorporation into other codes or to form new combinations.

Mcknight, R. L.↗

NASA NTRS1986

On 3D inelastic analysis methods for hot section components

Accomplishments are described for the 2-year program, to develop advanced 3-D inelastic structural stress analysis methods and solution strategies for more accurate and cost effective analysis of combustors, turbine blades and vanes. The approach was to develop a matrix of formulation elements and constitutive models. Three constitutive models were developed in conjunction with optimized iterating techniques, accelerators, and convergence criteria within a framework of dynamic time incrementing. Three formulations models were developed; an eight-noded mid-surface shell element, a nine-noded mid-surface shell element and a twenty-noded isoparametric solid element. A separate computer program was developed for each combination of constitutive model-formulation model. Each program provides a functional stand alone capability for performing cyclic nonlinear structural analysis. In addition, the analysis capabilities incorporated into each program can be abstracted in subroutine form for incorporation into other codes or to form new combinations.

Mcknight, R. L.↗