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At least 127 records · Page 7

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NASA NTRS2011

Fast Numerical Methods for the Design of Layered Photonic Structures with Rough Interfaces

Modified boundary conditions (MBC) and a multilayer approach (MA) are proposed as fast and efficient numerical methods for the design of 1D photonic structures with rough interfaces. These methods are applicable for the structures, composed of materials with arbitrary permittivity tensor. MBC and MA are numerically validated on different types of interface roughness and permittivities of the constituent materials. The proposed methods can be combined with the 4x4 scattering matrix method as a field solver and an evolutionary strategy as an optimizer. The resulted optimization procedure is fast, accurate, numerically stable and can be used to design structures for various applications.

Komarevskiy, Nikolay↗

NASA NTRS1975

Some trends in aircraft design: Structures

Trends and programs currently underway on the national scene to improve the structural interface in the aircraft design process are discussed. The National Aeronautics and Space Administration shares a partnership with the educational and industrial community in the development of the tools, the criteria, and the data base essential to produce high-performance and cost-effective vehicles. Several thrusts to build the technology in materials, structural concepts, analytical programs, and integrated design procedures essential for performing the trade-offs required to fashion competitive vehicles are presented. The application of advanced fibrous composites, improved methods for structural analysis, and continued attention to important peripheral problems of aeroelastic and thermal stability are among the topics considered.

Brooks, G. W.↗

DOE OSTI2023

Structure of a 28.5 kDa duplex-embedded G-quadruplex system resolved to 7.4 Å resolution with cryo-EM

Genomic regions with high guanine content can fold into non-B form DNA four-stranded structures known as G-quadruplexes (G4s). Extensive in vivo investigations have revealed that promoter G4s are transcriptional regulators. Little structural information exists for these G4s embedded within duplexes, their presumed genomic environment. Here, we report the 7.4 Å resolution structure and dynamics of a 28.5 kDa duplex-G4-duplex (DGD) model system using cryo-EM, molecular dynamics, and small-angle X-ray scattering (SAXS) studies. The DGD cryo-EM refined model features a 53° bend induced by a stacked duplex-G4 interaction at the 5’ G-tetrad interface with a persistently unstacked 3’ duplex. The surrogate complement poly dT loop preferably stacks onto the 3’ G-tetrad interface resulting in occlusion of both 5’ and 3’ tetrad interfaces. Structural analysis shows that the DGD model is quantifiably more druggable than the monomeric G4 structure alone and represents a new structural drug target. Our results illustrate how the integration of cryo-EM, MD, and SAXS can reveal complementary detailed static and dynamic structural information on DNA G4 systems.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1986

The benefits of bottom-up design

An inconsistency is examined in generic top-down design methods and standards employed in the implementation of reliable software. Many design approaches adopt top-down ordering when defining the structure, interfaces, and processing of a system. However, strict adherence to a top-down sequencing does not permit accurate description of a system's error handling functions. The design of the system response to errors is becoming critical as the reliability requirements of systems increase. How top-down methods such as object oriented design and structured design do not adequately address the issues of error handling is described, and it is suggested using a bottom-up substep within these methods to eliminate the problem.

Mcfarland, Gregory↗

DOE OSTI2026

TRACE Input Modernization

This work presents a Tom’s Obvious Minimal Language (TOML)-based representation of input for the US Nuclear Regulatory Commission’s TRAC/RELAP Advanced Computational Engine (TRACE) thermal hydraulics code. Implemented using the Workbench Analysis Sequence Processor (WASP), the approach maps traditional TRACE input structures to a hierarchical format composed of named parameters, typed values, and native data collections. The resulting representation preserves TRACE’s existing modeling capabilities while providing a modern, structured interface for model development and management. WASP further extends TOML through a file import directive that supports modular model composition and reusable input organization. In addition, WASP provides extended array data entry convenience with various data repeat and interpolation capabilities. Examples of the new TOML syntax are provided for major TRACE input categories, including hydraulic components, heat structures, control systems, and trip logic. The TOML representation establishes a foundation for improved validation, tooling, automation, and model maintainability while remaining compatible with existing TRACE workflows. To facilitate migration to the TOML-based input format, the TRACE executable now supports conversion of native TRACE input into an intermediate JSON representation. A Python utility subsequently transforms the JSON data into an equivalent TOML model. Lastly, the TRACE executable now supports execution using TOML-formatted input.

Lefebvre, Robert A. [Oak Ridge National Laboratory↗

DOE OSTI2024

Construction of a Pt‐CeO x Interface for the Electrocatalytic Hydrogen Evolution Reaction

Abstract The creation of metal‐metal oxide interfaces is an important approach to fine‐tuning catalyst properties through strong interfacial interactions. This article presents the work on developing interfaces between Pt and CeO x that improve Pt surface energetics for the hydrogen evolution reaction (HER) within an alkaline electrolyte. The Pt‐CeO x interfaces are formed by depositing size‐controlled Pt nanoparticles onto a carbon support already coated with ultrathin CeO x nanosheets. This interface structure facilitates substantial electron transfer from Pt to CeO x , resulting in decreased hydrogen binding energies on Pt surfaces, and water dissociation for the HER, as predicted by the density functional theory (DFT) calculations. Electrochemical testing indicates that both Pt specific activity and mass activity are improved by a factor of 2 to 3 following the formation of Pt‐CeO x interfaces. This study underscores the significance and potential of harnessing robust interfacial effects to enhance electrocatalytic reactions.

25 ENERGY STORAGE↗

DOE OSTI2021

A Prevalent Focused Human Antibody Response to the Influenza Virus Hemagglutinin Head Interface

Novel animal influenza viruses emerge, initiate pandemics, and become endemic seasonal variants that have evolved to escape from prevalent herd immunity. These processes often outpace vaccine-elicited protection. Focusing immune responses on conserved epitopes may impart durable immunity. We describe a focused, protective antibody response, abundant in memory and serum repertoires, to a conserved region at the influenza virus hemagglutinin (HA) head interface. Structures of 11 examples, 8 reported here, from seven human donors demonstrate the convergence of responses on a single epitope. The 11 are genetically diverse, with one class having a common, IGκV1-39, light chain. All of the antibodies bind HAs from multiple serotypes. The lack of apparent genetic restriction and potential for elicitation by more than one serotype may explain their abundance. We define the head interface as a major target of broadly protective antibodies with the potential to influence the outcomes of influenza virus infection.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2001

STOP Analysis and Optimization of a Very-Low-Distortion Space Instrument: HST WFC3 Case Study

New generation optical instruments with very demanding stability requirements are being proposed and developed for space applications. STOP (Structural-Thermal-Optical Performance) analysis and optimization is crucial in meeting the very tight distortion budgets of these instruments. This presentation outlines STOP analysis and optimization approach in the context of WFC3 (Wide-Field Camera 3), which is a radial instrument designed to replace the Wide-Field Planetary Camera 2 (WFPC2) of the Hubble Space Telescope (HST). WFC3 houses two separate channels, UVIS and IR, and will have greater throughput and sensitivity than WFPC2. WFC3 line-of-sight alignment budget for the UVIS and IR channels are as small as 10 and 20 milli-arcsec, respectively. Its optical bench is the most critical subsystem effecting the optical stability of WFC3 hence our effort concentrates on the design and analysis of the bench and its interfaces. Structural analysis has accompanied the mechanical design of the bench since the initial concept study. A high fidelity structural Finite Element Model (FEM) of the bench has been developed and used for minimizing its thermally induced distortions as well as sizing it to meet the stiffness and strength requirements of a Shuttle launch. The bench is a composite honeycomb panel box structure with a very low planar Coefficient of Thermal Expansion (CTE) of approximately 0.1 ppm/C. Optic components are mounted to super-INVAR inserts bonded into the panels. The bench is kinematically supported on three HST latches via interface struts, which are tailored to exhibit negative CTE to cancel out the thermal motions of the latches. The interface struts also incorporate flexure elements to minimize the mechanical distortions coming into the bench from its enclosure. Bench FEM is coupled with the enclosure FEM to quantify these effects. Short term or on-orbit STOP analysis includes distortion due to the temperature variations of the bench, the struts, and the enclosure. Long term or ground-to-orbit STOP analysis includes distortional effects of gravity release, desorption, and assembly in addition to the ground-to-orbit temperature variations. A rigorous testing program has been implemented for verifying the material properties and the analysis predictions. STOP analysis results demonstrate that both the short-term and the long-term alignment budgets will be met. Presentation will cover design and analysis details that are critical to a successful implementation of the STOP analysis and optimization process.

Kunt, Cengiz↗

NASA NTRS1976

The effect of thermal exposure on the mechanical properties of aluminum-graphite composites

To promote the development of aluminum-graphite composites with improved properties for aerospace applications, composite samples were fabricated by solid-state diffusion bonding of liquid-phase Al-infiltrated Thornel 50 fibers, and their mechanical properties were measured at room temperature in the as-received condition, after temperature exposure and after thermal cycling. The interface structure in aluminum-graphite composites and its effect on the composite properties, the effect of thermal cycling on the tensile properties of the composites, and the characteristics of failures of the composites in tension is discussed. The studied composites exhibited tensile properties corresponding well with those predicted by the rule of mixtures. Thermal cycling between 20 C and 500 C, as well as the formation of the Al4C3 at the Al-graphite interfaces at temperatures above 500 C resulted in degradation of the composite strength. Scanning electron microscopy of fractured surfaces indicated that the relatively weak interface governs the mode of failure in tension.

Khan, I. H.↗

NASA NTRS1986

Adherent Al2O3 scales produced on undoped NiCrAl alloys

Repeated oxidation and polishing of high purity Ni-15Cr-13Al has dramatically changed its cyclic oxidation behavior from nonadherent to adherent. No apparent change in scale phase, morphology or interface structure occurred during this transition, dismissing any mechanism based on pegging, vacancy sink, or growth stress. The principle change that did occur was a reduction in the sulfur content from 10 ppmw to 3 ppmw after 25 cycles at 1120 C. These observations are used to support the model of Al2O3 scale adherence put forth by Smeggil et al. which claims that Al2O3 scale spallation occurs due to sulfur segregation and bond deterioration at the oxide-metal interface.

Smialek, James L.↗

NASA NTRS2023

Exploration Extra-Vehicular Mobility Unit (xEMU) Composite Hard Upper Torso (CHUT) Development

The xEMU is the Exploration Mobility Unity or space suit designed for microgravity (cislunar and low earth orbit (LEO)) and lunar surface operations. This suit design allows crewmembers to perform extravehicular exploration, science, construction, maintenance, and contingency operations while unattached to a vehicle for life support in pressure and thermal environments that exceed human capability. The xEMU provides life support, environmental protection, and communications capabilities to the EVA crewmember while allowing sufficient mobility and visibility to perform dexterous EVA tasks. The effort documented in this paper, addressed the design, analysis, manufacturing, full-scale test article testing and validation for a Composite Hard Upper Torso(CHUT)unit. Design and analysis of the CHUT was based on measured B-basis properties of the selected S-glass/epoxy composite, and established final geometry, composite layup and interface details that met requirements. A complete manufacturing and assembly protocol was established for the CHUT starting from composite layup in the tool, to final assembly of all interface metal hardware prior to delivery to NASA for suit integration. Full-scale CHUT test articles underwent static and fatigue pressure testing (2 lifetimes), impact testing at critical stress locations for tool drop/microgravity scenarios, followed by post-impact fatigue testing. Effect of manufacturing defects was evaluated by manufacturing a full-scale CHUT with 0.375”/0.5” defects at critical stress locations, followed by static and life-cycle fatigue testing. In all cases, the CHUT design met or exceeded mass, structural, interface and functional requirements. Two (2) complete CHUT articles were delivered to NASA for full-scale suit integration and testing.

spacesuit↗

NASA NTRS2023

Composite Hard Upper Torso (CHUT) for xEMU Space Suit

spacesuit↗

DOE OSTI2026

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗

NASA NTRS2009

Effect of Changing the Center of Gravity on Human Performance in Simulated Lunar Gravity

Subjective measures of physical exertion, compensation, and controllability while performing tasks in simulated reduced gravity can be affected by changing the center of gravity (CG) of the overall system. The CG of the overall system is defined as the combined CG of the subject, the spacesuit, and the equipment required to change the CG. PURPOSE: To determine if changing the CG affects subjective ratings of suited human performance in simulated lunar gravity. METHODS: A custom weight support structure interfaced with the lunar prototype spacesuit, allowing manipulation of the CG. Weight locations to alter CG were based on a reference subject (81.6 kg, 182.9 cm). Six subjects (80.0 +/- 10.6 kg, 182.3 +/- 6.2 cm) completed 4 tasks (walking, kneel/stand, rock pickup, and shoveling) with system CG at 3 different locations (B=4.8/1.0, C=7.6/14.4, and P=11.2/20.1 cm aft/above the standard subject?s CG). Lunar gravity (0.17-g) was simulated by parabolic flight. Suited testing was performed at 29.6 kPa with a combined suit and structure mass of 181 kg. In all conditions, subjects provided ratings of perceived exertion (RPE) and the gravity compensation and performance scale (GCPS) upon completion of each task. RESULTS: Mean RPE and GCPS were highest at P for all tasks. Variability was greatest at B and lowest at C, and large variations between subjects at the same CG existed for both RPE and GCPS. These trends were not consistent with results from unsuited CG studies performed in other underwater and overhead suspension lunar gravity simulations. CONCLUSION: Modifying CG during suited testing at lunar gravity seems to affect subjective human performance. However, variation in subjective ratings at a given CG location indicates that further study is needed to determine the interactions among lunar gravity simulation, system CG, system mass, and subject characteristics such as anthropometry, strength, and fitness.

Chappell, Steven P.↗

DOE OSTI2021

Porting hypre to heterogeneous computer architectures: Strategies and experiences

We report that linear systems are occurring in many applications, and solving them can take a large amount of the total simulation time. The high performance library hypre provides a variety of interfaces and linear solvers, including various multigrid methods, that have achieved good scalability on a variety of homogeneous parallel computer architectures. Heterogeneous architectures with nodes that have both CPUs and accelerators provide new challenges, since they require more fine-grained parallelism and reduced data movement between different memories on a single node as well as across nodes. We will discuss our experiences and strategies to port hypre to heterogeneous computers with accelerators, including the design of a new memory model, the use of abstractions, the BoxLoop macros in the structured and semi-structured interfaces, and the restructuring of algebraic multigrid (AMG) into modular components. We present numerical experiments comparing CPU and GPU performance for several test problems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Understanding the effect of crystal anisotropy on grain growth, texturing and transport via the orthorhombic ?-U system [Slides]

The alpha phase of uranium exhibits the orthorhombic crystal structure, resulting in significant physical property anisotropy. These complex properties make the material challenging to work with in engineering settings but provide a rich arena to investigate the fundamental, multi-scale effects of anisotropy on physical behaviors such as grain growth and microstructure evolution under irradiation. We apply molecular dynamics and phase field modeling to study mass transport and grain growth in alpha-uranium. We characterize the mobilities of crystalline defects and the interfacial energy, and We find that the grain boundary energy is highly variable depending on the interface structure and that the relative rates of defect transport change with temperature. We also find that anisotropic thermal expansion has a significant impact on grain growth kinetics and texture development. Our results are used to explain experimental observations and to provide a basis for further hypotheses into the complex physical behavior of alpha-uranium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗

NASA NTRS1986

Simulation studies for surfaces and materials strength

During this reporting period three investigations were carried out. The first area of research concerned the analysis of the structure-energy relationship in small clusters. This study is very closely related to the improvement of the potential energy functions which are suitable and simple enough to be used in atomistic simulation studies. Parameters obtained from ab initio calculations for dimers and trimers of Al were used to estimate energetics and global minimum energy structures of clusters continuing up to 15 Al atoms. The second research topic addressed modeling of the collision process for atoms impinging on surfaces. In this simulation study qualitative aspects of the O atom collision with a graphite surface were analyzed. Four different O/graphite systems were considered and the aftermath of the impact was analyzed. The final area of investigation was related to the simulation of thin amorphous Si films on crystalline Si substrates. Parameters obtained in an earlier study were used to model an exposed amorphous Si surface and an a-Si/c-Si interface. Structural details for various film thicknesses were investigated at an atomistic level.

Halicioglu, T.↗