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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

A cubic extended interior penalty function for structural optimization

This paper describes an optimization procedure for the minimum weight design of complex structures. The procedure is based on a new cubic extended interior penalty function (CEIPF) used with the sequence of unconstrained minimization technique (SUMT) and Newton's method. The Hessian matrix of the penalty function is approximated using only constraints and their derivatives. The CEIPF is designed to minimize the error in the approximation of the Hessian matrix, and as a result the number of structural analyses required is small and independent of the number of design variables. Three example problems are reported. The number of structural analyses is reduced by as much as 50 per cent below previously reported results.

Prasad, B.↗
DOE OSTI2023

Does photoinduced structural change by β-rhombohedral boron occur at room temperature?

β-rhombohedral boron (β-B) is an intriguing solid among the elements. The crystal structure of β-B is widely accepted as a complex structure based on the B 12 clusters, and with a lot of intrinsic structural defects. In the last decade, β-B was proved to be the only elemental semiconductor that exhibits the self-compensation property accompanied by changing structural defects during atom doping. Moreover, it is reported that various physical properties of β-B change discontinuously around 550 K, which may originate from defect diffusion [S. Hoffmann and H. Werheit, Solid State Sciences 14, 1572 (2012)]. We previously reported that a volume expansion of about 1.5% takes place above this temperature (between 650 K and 850 K). On the other hand, this expanded structure is stable in dark conditions for more than 4.5 months. Finally, light irradiation at room temperature reverses the volume back to the initial state, and a possible scenario will be discussed in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Crystal structure of ultra-humanized anti-pTau Fab reveals how germline substitutions humanize CDRs without loss of binding’

Administration of therapeutic antibodies can elicit adverse immune responses in patients through the generation of anti-drug antibodies that, in turn, reduce the efficacy of the therapeutic. Removal of foreign amino acid content by humanization can lower the immunogenic risk of the therapeutic mAb. We previously developed the ultra-humanization technology “Augmented Binary Substitution” (ABS) which enables single-step CDR germlining of antibodies. The application of ABS to a chicken anti-pTau antibody generated an ultra-humanized variant, anti-pTau C21-ABS, with increased human amino acid content in the CDRs and reduced in-silico predicted immunogenicity risk. Here, we report the high-resolution crystal structure of anti-pTau C21-ABS Fab in complex with the pTau peptide (7KQK). This study examines how ultra-humanization, via CDR germlining, is facilitated while maintaining near-identical antigen affinity (within 1.6-fold). The co-complex structure reveals that the ABS molecule targets the same antigenic epitope, accommodated by structurally-similar changes in the paratope. These findings confirm that ABS enables the germlining of amino acids within CDRs by exploiting CDR plasticity, to reduce non-human amino acid CDR content, with few alterations to the overall mechanism of binding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Grand canonical inverse design of multicomponent colloidal crystals

Inverse design methods are powerful computational approaches for creating colloidal systems which self-assemble into a target morphology by reverse engineering the Hamiltonian of the system. Despite this, these optimization procedures tend to yield Hamiltonians which are too complex to be experimentally realized. An alternative route to complex structures involves the use of several different components, however, conventional inverse design methods do not explicitly account for the possibility of phase separation into compositionally distinct structures. We present an inverse design scheme for multicomponent colloidal systems by combining active learning with a method to directly compute their ground state phase diagrams. This explicitly accounts for phase separation and can locate stable regions of Hamiltonian parameter space which grid-based surveys are prone to miss. Using this we design low-density, binary structures with Lennard-Jones-like pairwise interactions that are simpler than in the single component case and potentially realizable in an experimental setting. This reinforces the concept that ground states of simple, multicomponent systems might be rich with previously unappreciated diversity, enabling the assembly of non-trivial structures with only few simple components instead of a single complex one.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design and Analysis of an Integrated Additively Manufactured Test Article for Plasma-Facing Components

Current plasma-facing components (PFCs) used in helium-cooled divertor modules are complex structures with tungsten tile, steel sleeve components, and cartridges, all assembled in a helium-cooled multiple jet (HEMJ) structure. The goal of this project is to simplify the complex PFC design using additive manufacturing techniques to create a single integrated tungsten test article. Apart from the flexibility this opens up in exploring a wide array of geometries for the article, having a single integrated article significantly reduces the number of joints and parts in the article, thus reducing chances of leaks. A process called electron beam melting has shown to produce very high-density samples and unique geometries, enabling HEMJ or similar designs. To validate and optimize this novel design, the model underwent a series of computational fluid dynamics and finite element analysis simulations to replicate steady-state heat flux in the divertors. The simulations presented in this study consider a steady-state base heat flux of 5 MW/m 2 , with water serving as the coolant. Future research will explore the use of helium as a coolant, simulate edge-localized-mode conditions, and include experimental validation. Since 3D-printed tungsten is anisotropic, the build direction versus build plane of the article are taken into consideration for the test article strength. Because of the high operating temperatures and low ductility of tungsten, thermal creep and brittle fracture are important failure mechanisms to consider. In conclusion, the cap is evaluated with various flow velocities and nozzle diameters, and an optimal design choice is made for which this cap will survive the divertor conditions with a conservative safety margin.

Divertor↗
DOE OSTI2024

Guest Editorial for Nondestructive Testing and Evaluation (NDT&E) Special Section

Nondestructive testing and evaluation (NDT&E) are interdisciplinary fields that require a significant amount of interconnection between fundamental physics, measurement techniques, data processing, decision making, and reporting to have a significant impact on industry. NDT&E practitioners are challenged to keep up with the fast-paced evolution of materials, structures, processing, and manufacturing technologies. The development of engineered materials, complex structures and composites, and novel forming techniques require NDT&E to rapidly evolve to meet the needs of industry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Cavitand-Mediated Photodimerization of Chalcones: The Effect of Supramolecular Influences and Temperature on Reaction Selectivity

The photocycloaddition (PCA) of chalcones represents an important reaction pathway for accessing substituted cyclobutanes, which is a molecular framework with utility in synthetic chemistry, materials science, and medicine. In the past, our group has demonstrated the utility of the large cavity of γ-CD as a container for encapsulating two photo reactants for directing the PCA of several classes of aryl alkenes with high stereo- and regioselectivity: the cavitand-mediated photodimerization (CMP) approach. The CMP of chalcones reported in this work further demonstrates the effectiveness of this approach as high yields of dimers were observed in the photoreactions, while they were non-reactive in the solid state and yielded only the isomerization product in homogeneous media. The γ-CD CMP of chalcones yielded predominantly dimerized products in very good to high yields (>70%), composed of a mixture of three dimers in different proportions with syn HH as the major product. Computational analysis of the ground state complex structures revealed a strong correlation between the stability of the complex and predominance of the stereoisomer in the mixture. Further insights were deduced from temperature-dependence studies, which showed a shift in dimer selectivity tending towards a single stereoisomer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

STARS: An integrated general-purpose finite element structural, aeroelastic, and aeroservoelastic analysis computer program

The details of an integrated general-purpose finite element structural analysis computer program which is also capable of solving complex multidisciplinary problems is presented. Thus, the SOLIDS module of the program possesses an extensive finite element library suitable for modeling most practical problems and is capable of solving statics, vibration, buckling, and dynamic response problems of complex structures, including spinning ones. The aerodynamic module, AERO, enables computation of unsteady aerodynamic forces for both subsonic and supersonic flow for subsequent flutter and divergence analysis of the structure. The associated aeroservoelastic analysis module, ASE, effects aero-structural-control stability analysis yielding frequency responses as well as damping characteristics of the structure. The program is written in standard FORTRAN to run on a wide variety of computers. Extensive graphics, preprocessing, and postprocessing routines are also available pertaining to a number of terminals.

Gupta, Kajal K.↗
NASA NTRS2016

Ultrasonic Nondestructive Evaluation of Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) During Large-Scale Load Testing and Rod Push-Out Testing

The Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) is a structural concept developed by the Boeing Company to address the complex structural design aspects associated with a pressurized hybrid wing body (HWB) aircraft configuration. The HWB has long been a focus of NASA's environmentally responsible aviation (ERA) project, following a building block approach to structures development, culminating with the testing of a nearly full-scale multi-bay box (MBB), representing a segment of the pressurized, non-circular fuselage portion of the HWB. PRSEUS is an integral structural concept wherein skins, frames, stringers and tear straps made of variable number of layers of dry warp-knit carbon-fiber stacks are stitched together, then resin-infused and cured in an out-of-autoclave process. The PRSEUS concept has the potential for reducing the weight and cost and increasing the structural efficiency of transport aircraft structures. A key feature of PRSEUS is the damage-arresting nature of the stitches, which enables the use of fail-safe design principles. During the load testing of the MBB, ultrasonic nondestructive evaluation (NDE) was used to monitor several sites of intentional barely-visible impact damage (BVID) as well as to survey the areas surrounding the failure cracks after final loading to catastrophic failure. The damage-arresting ability of PRSEUS was confirmed by the results of NDE. In parallel with the large-scale structural testing of the MBB, mechanical tests were conducted of the PRSEUS rod-to-overwrap bonds, as measured by pushing the rod axially from a short length of stringer.

Johnston, Patrick H.↗
DOE OSTI2024

Hydrogen–Deuterium Exchange Mass Spectrometry Identifies Local and Long-Distance Interactions within the Multicomponent Radical SAM Enzyme, PqqE

Interactions among proteins and peptides are essential for many biological activities including the tailoring of peptide substrates to produce natural products. The first step in the production of the bacterial redox cofactor pyrroloquinoline quinone (PQQ) from its peptide precursor is catalyzed by a radical SAM (rSAM) enzyme, PqqE. We describe the use of hydrogen–deuterium exchange mass spectrometry (HDX-MS) to characterize the structure and conformational dynamics in the protein–protein and protein–peptide complexes necessary for PqqE function. HDX-MS-identified hotspots can be discerned in binary and ternary complex structures composed of the peptide PqqA, the peptide-binding chaperone PqqD, and PqqE. Structural conclusions are supported by size-exclusion chromatography coupled to small-angle X-ray scattering (SEC-SAXS). HDX-MS further identifies reciprocal changes upon the binding of substrate peptide and S-adenosylmethionine (SAM) to the PqqE/PqqD complex: long-range conformational alterations have been detected upon the formation of a quaternary complex composed of PqqA/PqqD/PqqE and SAM, spanning nearly 40 Å, from the PqqA binding site in PqqD to the PqqE active site Fe 4 S 4 . Interactions among the various regions are concluded to arise from both direct contact and distal communication. The described experimental approach can be readily applied to the investigation of protein conformational communication among a large family of peptide-modifying rSAM enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

An Architecture for Real-Time Interpretation and Visualization of Structural Sensor Data in a Laboratory Environment

A visualization system is being developed out of the need to monitor, interpret, and make decisions based on the information from several thousand sensors during experimental testing to facilitate development and validation of structural health monitoring algorithms. As an added benefit the system will enable complete real-time sensor assessment of complex test specimens. Complex structural specimens are routinely tested that have hundreds or thousands of sensors. During a test, it is impossible for a single researcher to effectively monitor all the sensors and subsequently interesting phenomena occur that are not recognized until post-test analysis. The ability to detect and alert the researcher to these unexpected phenomena as the test progresses will significantly enhance the understanding and utilization of complex test articles. Utilization is increased by the ability to halt a test when the health monitoring algorithm response is not satisfactory or when an unexpected phenomenon occurs, enabling focused investigation potentially through the installation of additional sensors. Often if the test continues, structural changes make it impossible to reproduce the conditions that exhibited the phenomena. The prohibitive time and costs associated with fabrication, sensoring, and subsequent testing of additional test articles generally makes it impossible to further investigate the phenomena. A scalable architecture is described to address the complex computational demands of structural health monitoring algorithm development and laboratory experimental test monitoring. The researcher monitors the test using a photographic quality 3D graphical model with actual sensor locations identified. In addition, researchers can quickly activate plots displaying time or load versus selected sensor response along with the expected values and predefined limits. The architecture has several key features. First, distributed dissimilar computers may be seamlessly integrated into the information flow. Second, virtual sensors may be defined that are complex functions of existing sensors or other virtual sensors. Virtual sensors represent a calculated value not directly measured by particular physical instrument. They can be used, for example, to represent the maximum difference in a range of sensors or the calculated buckling load based on the current strains. Third, the architecture enables autonomous response to preconceived events, where by the system can be configured to suspend or abort a test if a failure is detected in the load introduction system. Fourth, the architecture is designed to allow cooperative monitoring and control of the test progression from multiple stations both remote and local to the test system. To illustrate the architecture, a preliminary implementation is described monitoring the Stitched Composite Wing recently tested at LaRC.

Doggett, William↗
DOE OSTI2020

Kirigami Engineering—Nanoscale Structures Exhibiting a Range of Controllable 3D Configurations

Abstract Kirigami structures provide a promising approach to transform flat films into 3D complex structures that are difficult to achieve by conventional fabrication approaches. By designing the cutting geometry, it is shown that distinct buckling‐induced out‐of‐plane configurations can be obtained, separated by a sharp transition characterized by a critical geometric dimension of the structures. In situ electron microscopy experiments reveal the effect of the ratio between the in‐plane cut size and film thickness on out‐of‐plane configurations. Moreover, geometrically nonlinear finite element analyses (FEA) accurately predict the out‐of‐plane modes measured experimentally, their transition as a function of cut geometry, and provide the stress–strain response of the kirigami structures. The combined computational–experimental approach and results reported here represent a step forward in the characterization of thin films experiencing buckling‐induced out‐of‐plane shape transformations and provide a path to control 3D configurations of micro‐ and nanoscale buckling‐induced kirigami structures. The out‐of‐plane configurations promise great utility in the creation of micro‐ and nanoscale systems that can harness such structural behavior, such as optical scanning micromirrors, novel actuators, and nanorobotics. This work is of particular significance as the kirigami dimensions approach the sub‐micrometer scale which is challenging to achieve with conventional micro‐electromechanical system technologies.

Zhang, Xu↗
DOE OSTI2024

Design of intrinsically disordered protein variants with diverse structural properties

Intrinsically disordered proteins (IDPs) perform a broad range of functions in biology, suggesting that the ability to design IDPs could help expand the repertoire of proteins with novel functions. Computational design of IDPs with specific conformational properties has, however, been difficult because of their substantial dynamics and structural complexity. We describe a general algorithm for designing IDPs with specific structural properties. We demonstrate the power of the algorithm by generating variants of naturally occurring IDPs that differ in compaction, long-range contacts, and propensity to phase separate. We experimentally tested and validated our designs and analyzed the sequence features that determine conformations. We show how our results are captured by a machine learning model, enabling us to speed up the algorithm. Our work expands the toolbox for computational protein design and will facilitate the design of proteins whose functions exploit the many properties afforded by protein disorder.

Science & Technology - Other Topics↗
DOE OSTI2023

Protein-Nanoparticle Interactions Govern the Interfacial Behavior of Polymeric Nanogels: Study of Protein Corona Formation at the Air/Water Interface

Biomedical applications of nanoparticles require a fundamental understanding of their interactions and behavior with biological interfaces. Protein corona formation can alter the morphology and properties of nanomaterials, and knowledge of the interfacial behavior of the complexes, using in situ analytical techniques, will impact the development of nanocarriers to maximize uptake and permeability at cellular interfaces. In this study we evaluate the interactions of acrylamide-based nanogels, with neutral, positive, and negative charges, with serum-abundant proteins albumin, fibrinogen, and immunoglobulin G. The formation of a protein corona complex between positively charged nanoparticles and albumin is characterized by dynamic light scattering, circular dichroism, and surface tensiometry; we use neutron reflectometry to resolve the complex structure at the air/water interface and demonstrate the effect of increased protein concentration on the interface. Surface tensiometry data suggest that the structure of the proteins can impact the interfacial properties of the complex formed. These results contribute to the understanding of the factors that influence the bio-nano interface, which will help to design nanomaterials with improved properties for applications in drug delivery.

Traldi, Federico (ORCID:0000000161251012)↗
NASA NTRS1994

Dynamic Load Balancing for Computational Plasticity on Parallel Computers

The simulation of the computational plasticity on a complex structure remains a formidable computational task, especially when a highly nonlinear, complex material model was used. It appears that the computational requirements for a such problem can only be satisfied by massively parallel architectures. In order to effectively harness the tremendous computational power provided by such architectures, it is imperative to investigate and to study the algorithmic and implementation issues pertaining to dynamic load balancing for computational plasticity on a highly parallel, distributed-memory, multiple-instruction, multiple-data computers. This paper will measure the effectiveness of the algorithms developed in handling the dynamic load balancing.

Pramono, Eddy↗
NASA NTRS2003

Massive Stars and the Energy Balance of the Interstellar Medium: The Impact of an Isolated 60 M. Star - 1

We present results of numerical simulations carried out with a two-dimensional radiation hydrodynamics code in order to study the impact of massive stars on their surrounding interstellar medium. This first paper deals with the evolution of the circumstellar gas around an isolated 60 M. star. The interaction of the photo- ionized H II region with the stellar wind bubble forms a variety of interesting structures like shells, clouds, fingers, and spokes. These results demonstrate that complex structures found in H II regions are not necessarily relics from the time before the gas became ionized but may result from dynamical processes during the course of the H II region evolution. We have also analyzed the transfer and deposit of the stellar wind and radiation energy into the circumstellar medium until the star explodes as a supernova. Although the total mechanical wind energy supplied by the star is negligible compared to the accumulated energy of the Lyman continuum photons, the kinetic energy imparted to the circumstellar gas over the star s lifetime is 4 times higher than for a comparable windless simulation. Furthermore, the thermal energy of warm photoionized gas is lower by some 55%). Our results document the necessity to consider both ionizing radiation and stellar winds for an appropriate description of the interaction of OB stars with their circumstellar environment.

Freyer, Tim↗
NASA NTRS2005

Probabilistic Analysis Techniques Applied to Complex Spacecraft Power System Modeling

Electric power system performance predictions are critical to spacecraft, such as the International Space Station (ISS), to ensure that sufficient power is available to support all the spacecraft s power needs. In the case of the ISS power system, analyses to date have been deterministic, meaning that each analysis produces a single-valued result for power capability because of the complexity and large size of the model. As a result, the deterministic ISS analyses did not account for the sensitivity of the power capability to uncertainties in model input variables. Over the last 10 years, the NASA Glenn Research Center has developed advanced, computationally fast, probabilistic analysis techniques and successfully applied them to large (thousands of nodes) complex structural analysis models. These same techniques were recently applied to large, complex ISS power system models. This new application enables probabilistic power analyses that account for input uncertainties and produce results that include variations caused by these uncertainties. Specifically, N&R Engineering, under contract to NASA, integrated these advanced probabilistic techniques with Glenn s internationally recognized ISS power system model, System Power Analysis for Capability Evaluation (SPACE).

Hojnicki, Jeffrey S.↗
NASA NTRS2015

Preliminary Weight Savings Estimate for a Commercial Transport Wing Using Rod-Stiffened Stitched Composite Technology

A structural concept called pultruded rod stitched efficient unitized structure (PRSEUS) was developed by the Boeing Company to address the complex structural design aspects associated with a pressurized hybrid wing body (HWB) aircraft configuration. While PRSEUS was an enabling technology for the pressurized HWB structure, limited investigation of PRSEUS for other aircraft structures, such as circular fuselages and wings, has been done. Therefore, a study was undertaken to investigate the potential weight savings afforded by using the PRSEUS concept for a commercial transport wing. The study applied PRSEUS to the Advanced Subsonic Technology (AST) Program composite semi-span test article, which was sized using three load cases. The initial PRSEUS design was developed by matching cross-sectional stiffnesses for each stringer/skin combination within the wing covers, then the design was modified to ensure that the PRSEUS design satisfied the design criteria. It was found that the PRSEUS wing design exhibited weight savings over the blade-stiffened composite AST Program wing of nearly 9%, and a weight savings of 49% and 29% for the lower and upper covers, respectively, compared to an equivalent metallic wing.

Lovejoy, Andrew E.↗