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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Convoluted filtering for process cycle modeling

Principles of materials science and engineering, physics, mathematics, and information science are used to extract knowledge and insights from the process-structure–property-performance relationships hidden in materials data. The process-structure modeling can be accelerated without loss of interpretability, with artificial intelligence tools that mimic the salient features of the process and process-structure relations. In this work, a novel convoluted model-filtering technique was exploited to build and successfully train the Convoluted Filter (CoFi) artifacts for Fe-based alloy heat treatment cycles. The artifacts were pre-trained to filter out deep models that change the surrogate microstructure state after the heat treatment at ambient conditions. Direct representation of the thermal cycle features within knowledge Graph facilitated development of meaningful data models for microstructure evolution, which reduce overfitting to limited datasets.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride

Surface adsorption is a crucial step in numerous processes, including heterogeneous catalysis, where the adsorption of key species is often used as a descriptor of efficiency. We present here an automated adsorption workflow for semiconductors which employs density functional theory calculations to generate adsorption data in a high-throughput manner. Starting from a bulk structure, the workflow performs an exhaustive surface search, followed by an adsorption structure construction step, which generates a minimal energy landscape to determine the optimal adsorbate-surface distance. An extensive set of energy-based, charge-based, geometric, and electronic descriptors tailored toward catalysis research are computed and saved to a personal user database. Finally, the application of the workflow to zinc telluride, a promising CO 2 reduction photocatalyst, is presented as a case study to illustrate the capabilities of this method and its potential as a material discovery tool.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1988

Lewis Structures Technology, 1988. Volume 1: Structural Dynamics

The specific purpose of the symposium was to familiarize the engineering structures community with the depth and range of research performed by the Structures Division of the Lewis Research Center and its academic and industrial partners. Sessions covered vibration control, fracture mechanics, ceramic component reliability, parallel computing, nondestructive testing, dynamical systems, fatigue and damage, wind turbines, hot section technology, structural mechanics codes, computational methods for dynamics, structural optimization, and applications of structural dynamics.

Source record↗

NASA NTRS2000

Characterization of Microgravity Environment on Mir

This paper presents the microgravity analysis results using dynamic response data collected during the first phase of the Mir Structural Dynamics Experiment (MiSDE). Although MiSDE was designed and performed to verify structural dynamic models, it also provided information for determining microgravity characteristics of the structure. This study analyzed ambient responses acquired during orbital day-to-night and night-to-day transitions, crew treadmill and ergometer exercises, and intentional crew activities. Acceleration levels for one-third octave bands were calculated to characterize the microgravity environment of the station. Spectrograms were also used to analyze the time transient nature of the responses. Detailed theoretical background and analysis results will also be included in the final draft.

Kim, Hyoung↗

NASA NTRS2019

Potential Weight Benefits of IM7/8552 Hybrid Thin-Ply Composites for Aircraft Structures

Composite materials have increasingly been used for aerospace applications due to improved performance and reduced weight compared to their metallic counterparts. Inclusion of thin-ply material, plies with cured thickness half or less than standard-ply composites, have potential to improve performance and reduce structural weight further. The effect of thin-ply material on the weight of aircraft structure was investigated by examining wing cover weight reduction. To minimize the effects on manufacturing due to using thin plies, hybrid laminates were examined that used thin ±45-degree plies to replace their standard-ply counterparts in laminates. Compression after impact (CAI) tests were conducted to examine the possible weight savings that could be gained by increasing the design allowables that were used to size the wing upper cover of a semi-span test article. A large increase in CAI strength was observed for quasi-isotropic hybrid laminates, whereas less improvement was seen for hard hybrid laminates such as found in the wing cover. For laminates design by CAI strength, weight savings of about 13% were found using the hybrid hard laminates compared to the standard-ply laminates. Whether similar weight savings could be expected for structure sized using tension after impact allowables will have to be investigated further. Notched specimens were tested to examine possible weight savings using hybrid laminates in regions that are sized using discrete source damage requirements. As expected, the hybrid laminate had marginal improvements over the standard-ply laminate for compression with a notch present. The hybrid laminate, however, exhibited about 20% lower strength than the standard-ply laminate counterpart for tension with a notch. The failure mode of the hybrid specimens was a brittle, self-similar crack, which differs from the standard-ply specimens that failed by significant amounts of delamination and fiber splitting. In light of the apparent reduction in notched tensile strength, additional investigation is required to assess the use of hybrid laminates for areas containing discrete source damage, and their effect on weight of such regions.

Lovejoy, Andrew E.↗

DOE OSTI2021

Crosslinked Matrimid®-like polyimide membranes with unimodal network structure for enhanced stability and gas separation performance

Gas separation membranes have attracted academic and industrial attention, and crosslinking has been identified to be one of the most effective ways to enhance membrane stability. In this paper, a series of crosslinked Matrimid®-like films with unimodal network structures are prepared via thermally end-linking phenylethnyl-terminated BTDA-DAPI oligomers with well-controlled molecular weight (i.e., 3000–15,000 g/mol), wherein the crosslink density (the inter-crosslink chain length) of resulting unimodal networks is systematically varied by using oligomers with various molecular weight. Comprehensive characterizations of chemical structure, thermal properties, microstructures are performed. Pure-gas permeation measurements are performed focusing on H 2 /CH 4 and CO 2 /CH 4 separations as a function of crosslink density. In sharp contrast to the commonly observed permeability reduction in randomly crosslinked networks, all the crosslinked unimodal films, even when densely crosslinked, present markedly enhanced permeability and well-maintained ideal selectivity relative to the uncrosslinked linear counterpart, leading to almost horizontal movements towards upper bounds along with expectedly enhanced membrane stability. In conclusion, it is concluded that introducing bulky groups at the crosslink sites provide a practical means to counteract the densification effect induced by crosslinking and the construction of unimodal networks exemplifies a fundamentally new strategy to regulate the microstructure and property of crosslinked membranes for gas separations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

On the performance of composite schemes in determining equilibrium molecular structures

Determination of equilibrium molecular structures is an essential ingredient in predicting spectroscopic parameters that help in identifying molecular carriers of microwave transitions. Here, in this study, the performance of two different ab initio composite approaches for obtaining equilibrium structures, “energy scheme” and “geometry scheme,” is explored and compared to semi-experimental equilibrium structures. This study is performed for a set of 11 molecules which includes diatomics, linear triatomics, and a few non-linear molecules. The ab initio calculations were performed using three tiers of composite chemical recipes. The current results show that as the overall rigor of calculation is increased, the semi-experimental and the ab initio numbers agree to within 0.0003 Å for all molecules in the test set. The composite approach based on correcting the potential energy surface (energy scheme) and the one based on correcting the geometry directly (geometry scheme) show excellent agreement with each other. This work represents a step toward development of efficient and highly accurate procedures for computing ab initio equilibrium structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

3D-equivariant graph neural networks for protein model quality assessment

Quality assessment (QA) of predicted protein tertiary structure models plays an important role in ranking and using them. With the recent development of deep learning end-to-end protein structure prediction techniques for generating highly confident tertiary structures for most proteins, it is important to explore corresponding QA strategies to evaluate and select the structural models predicted by them since these models have better quality and different properties than the models predicted by traditional tertiary structure prediction methods. We develop EnQA, a novel graph-based 3D-equivariant neural network method that is equivariant to rotation and translation of 3D objects to estimate the accuracy of protein structural models by leveraging the structural features acquired from the state-of-the-art tertiary structure prediction method—AlphaFold2. We train and test the method on both traditional model datasets (e.g. the datasets of the Critical Assessment of Techniques for Protein Structure Prediction) and a new dataset of high-quality structural models predicted only by AlphaFold2 for the proteins whose experimental structures were released recently. Our approach achieves state-of-the-art performance on protein structural models predicted by both traditional protein structure prediction methods and the latest end-to-end deep learning method—AlphaFold2. It performs even better than the model QA scores provided by AlphaFold2 itself. The results illustrate that the 3D-equivariant graph neural network is a promising approach to the evaluation of protein structural models. Integrating AlphaFold2 features with other complementary sequence and structural features is important for improving protein model QA.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2020

On Orbit Flight Testing of the Roll-Out Solar Array

The Roll-Out Solar Array (ROSA) is an innovative, lightweight solar array with a flexible substrate that makes use of the stored strain energy in its composite structural members to provide deployment without the use of motors while still packaging efficiently. The ROSA flight experiment was launched to the International Space Station (ISS)on June 3rd, 2017 as a part of the eleventh SpaceX commercial resupply mission. After two weeks of storage, ROSA was extracted from the Dragon spacecraft, deployed, and put through a week of tests to verify its structural characteristics as well as the performance of photovoltaics. The structural dynamics experiments included active excitation of out-of-plane bending modes, and a study of the thermal-structural interaction of the structure during day-night transitions. Data was gathered from a small number of accelerometers located at key points on the solar array and from cameras observing numerous photogrammetry targets spread out over the structure and the photovoltaic blanket. The goal in this effort was to better understand the performance of ROSA and to improve modeling efforts for future designs of similar solar arrays. Of particular interest are the first few system modes and mode shapes of the array, the amount of structural damping present, and degree of structural-thermal interaction seen during eclipse exit.

ROSA↗

NASA NTRS1994

Integrated design of structures, controls, and materials

In this talk we shall discuss algorithms and CAD tools for the design and analysis of structures for high performance applications using advanced composite materials. An extensive mathematical theory for optimal structural (e.g., shape) design was developed over the past thirty years. Aspects of this theory have been used in the design of components for hypersonic vehicles and thermal diffusion systems based on homogeneous materials. Enhancement of the design methods to include optimization of the microstructure of the component is a significant innovation which can lead to major enhancements in component performance. Our work is focused on the adaptation of existing theories of optimal structural design (e.g., optimal shape design) to treat the design of structures using advanced composite materials (e.g., fiber reinforced, resin matrix materials). In this talk we shall discuss models and algorithms for the design of simple structures from composite materials, focussing on a problem in thermal management. We shall also discuss methods for the integration of active structural controls into the design process.

Blankenship, G. L.↗

DOE OSTI2022

Improvement of Oxygen Reduction Performance in Alkaline Media by Tuning Phase Structure of Pd–Bi Nanocatalysts

Tuning the crystal phase of bimetallic nanocrystals offers an alternative avenue to improving their electrocatalytic performance. Herein, we present a facile and one-pot synthesis approach that is used to enhance the catalytic activity and stability toward oxygen reduction reaction (ORR) in alkaline media via control of the crystal structure of Pd-Bi nanocrystals. By merely altering the types of Pd precursors under the same conditions, the monoclinic structured Pd 5 Bi 2 and conventional face-centered cubic (fcc) structured Pd 3 Bi nanocrystals with comparable size and morphology can be precisely synthesized, respectively. Interestingly, the carbon-supported monoclinic Pd 5 Bi 2 nanocrystals exhibit superior ORR activity in alkaline media, delivering a mass activity (MA) as high as 2.05 A/mg Pd . After 10,000 cycles of ORR durability test, the monoclinic structured Pd 5 Bi 2 /C nanocatalysts still remain a MA of 1.52 A/mg Pd , which is 3.6 times, 16.9 times, and 21.7 times as high as those of the fcc Pd 3 Bi/C counterpart, commercial Pd/C, and Pt/C electrocatalysts, respectively. Moreover, structural characterizations of the monoclinic Pd 5 Bi 2 /C nanocrystals after the durability test demonstrate the excellent retention of the original size, morphology, composition, and crystal phase, greatly alleviating the leaching of the Bi component. Overall, this work provides new insight for the synthesis of multimetallic catalysts with a metastable phase and demonstrates phase-dependent catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1974

Cryogenic/high temperature structural adhesives

Results are described of the work performed to develop a structural adhesive system which possesses useful properties over a 20K (-423 F) to 589 K (600 F) temperature range. Adhesives systems based on polyimide, polyphenylquinoxaline polyquinoxaline, polybenzothiazole and polybenzimidazole polymers first were screened for suitability. Detailed evaluation of two polyimide adhesive sytems, Br34/FM34 and P4/A5F or P4A/A5FA, and one polyphenylquinoxaline adhesive system, PPQ II (IMW), then was performed. Property information was generated over the full temperature range for shear strength, stressed and unstressed thermal aging, thermal shock and coefficient of thermal expansion. Both polyimide adhesive systems were identified as being capable of providing structural adhesive joints for cryogenic/high temperature service.

Vaughan, R. W.↗

DOE OSTI2024

Computational Analysis of Hydraulic Capacity of Ohio DOT Catch Basin No. 6 in On-Grade and Sag Locations

Stormwater runoff from streets and highways is typically captured by drainage structures strategically placed when roadways use curb or curb and gutter systems. These structures include catch basins with grates, inlets, or combination grates/inlets that collect and discharge storm water runoff to buried pipe conveyance systems. The performance of these drainage structures is measured in terms of hydraulic efficiency, which is defined as the percentage of flow captured by the basin as compared to the total flow draining to the structure. Understanding the performance of these drainage structures allows for a safe and economical design which prevents flooding along Ohio roadways.

42 ENGINEERING↗

DOE OSTI2022

Experiment design for the neutron irradiation of $\mathrm{PM-HIP}$ alloys for nuclear reactors

Here, this article describes the design of an Advanced Test Reactor (ATR) drop-in neutron irradiation experiment aiming to directly compare the performance of nuclear structural alloys fabricated by powder metallurgy with hot isostatic pressing (PM-HIP) against conventional casting or forging. There is growing interest in PM-HIP alloys for nuclear applications because of their microstructural uniformity, superior mechanical properties, and reduced dependence on welding and machining, compared to cast/forged alloys. Nuclear code-qualification of PM-HIP alloys requires neutron irradiation testing to demonstrate performance under relevant conditions. In this experiment, six nuclear structural alloys were irradiated: Ni-based alloys 625 and 690, Grade 91 ferritic steel, SA508 pressure vessel steel, and 304L and 316L austenitic stainless steels. The experiment is assembled into seven capsules in four test trains and irradiated in three ATR inboard A positions. Both the PM-HIP and cast/forged versions of each alloy were irradiated under nearly identical conditions for comparative purposes, to target doses of 1 ± 0.2 and 3 ± 0.2 dpa at temperatures of 300 ± 50 °C and 400 ± 50 °C. A thorough description of the experiment design and thermal, structural and neutronic analyses performed to ensure the targeted irradiation conditions are met is provided. Specimens were configured as small disks, compact tension specimens and tensile bars to facilitate post-irradiation examination (PIE) that will include mechanical testing, microstructure characterization, and fracture toughness testing. Given the considerations for ASTM standardized mechanical testing, comparative fluence and temperature across specimen pairs, and comprehensive PIE planning herein, this work serves as a template for future nuclear materials qualification experiment designs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1989

Near-field testing of the 15-meter hoop-column antenna

A 15-m-diameter antenna was tested to verify that dimensional tolerances for acceptable performance could be achieved and to verify structural, electromagnetic, and mechanical performance predictions. This antenna utilized the hoop column structure, a gold plated molybdenum mesh reflector, and 96 control cables to adjust the reflector conformance with a paraboloid. The dimensional conformance of the antenna structure and surface was measured with metric camera and theodolites. Near field pattern data were used to assess the electromagnetic performance at five frequencies from 2.225 to 11.6 GHz. The reflector surface was adjusted to greatly improve electromagnetic performance with a finite element model and the surface measurements. Measurement results show that antenna surface figure and adjustments and electromagnetic patterns agree well with predictions.

Schroeder, Lyle C.↗

NASA NTRS2018

Numerical and Experimental Study of Local Resin Pressure for the Manufacturing of Composite Structures and Their Effect on Porosity

Porosity can have significant impact on the mechanical performance of composite structures. The primary sources of voids during the cure of composites include air entrapped during lay-up, bag or tool leaks, and the off gassing of volatiles. Capturing the physics of void evolution during composite processing is a challenge due to the number of sources and changing phenomena that give rise to voids as the resin cures. Local changes in resin pressure due to geometric features or cure shrinkage have been experimentally linked to a higher likelihood of void formation. In this work, a preliminary model was developed to predict local resin pressure which can be used to identify regions more susceptible to porosity. Experiments were conducted to validate the model accuracy. Ultimately, this model can be used as a tool to minimize the likelihood of porosity by optimizing the material selection, part design, layup, and cure process.

Bedayat, Houman↗

NASA NTRS1993

Effect of bow-type initial imperfection on reliability of minimum-weight, stiffened structural panels

Computations were performed to determine the effect of an overall bow-type imperfection on the reliability of structural panels under combined compression and shear loadings. A panel's reliability is the probability that it will perform the intended function - in this case, carry a given load without buckling or exceeding in-plane strain allowables. For a panel loaded in compression, a small initial bow can cause large bending stresses that reduce both the buckling load and the load at which strain allowables are exceeded; hence, the bow reduces the reliability of the panel. In this report, analytical studies on two stiffened panels quantified that effect. The bow is in the shape of a half-sine wave along the length of the panel. The size e of the bow at panel midlength is taken to be the single random variable. Several probability density distributions for e are examined to determine the sensitivity of the reliability to details of the bow statistics. In addition, the effects of quality control are explored with truncated distributions.

Stroud, W. Jefferson↗

DOE OSTI2025

Generative AI for design of nanoporous materials: review and future prospects

Generative artificial intelligence (AI) is emerging as a powerful tool for advancing the design of nanoporous materials such as metal–organic frameworks, covalent–organic frameworks, and zeolites. These materials have potential application in important areas such as carbon capture, catalysis, gas storage, chemical separation, and drug delivery due to their modular, tunable structures, and their performance in these areas depends on precise control over their structure, chemical functionalities, and properties. Herein, we provide a review of generative AI algorithms that are emerging as powerful tools for the design of nanoporous materials, namely generative adversarial networks, variational autoencoders, diffusion models, genetic algorithms, reinforcement learning, and large language models. Some models are particularly good at generating diverse and high-quality designs, while others excel at exploring large design spaces or optimizing materials with desired properties. Certain algorithms also allow for efficient transitions between different designs, and some offer versatility in generating materials based on textual input. We discuss the advantages, limitations, and applications of these algorithms in porous material design and emphasize the future potential of integrating AI with experimental workflows to accelerate the development and validation of AI-generated materials.

36 MATERIALS SCIENCE↗