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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Pitting of Space Shuttle's Inconel Honeycomb Conical Seal Panel

This paper describes the approach, findings, conclusions and recommendations associated with the investigation of the conical seal pitting. It documents the cause and contributing factors of the pitting, the means used to isolate each contributor, and the supporting evidence for the primary cause of the pitting. Finally, the selection, development and verification of the repair procedure used to restore the conical seal panel is described with supporting process and metallurgical rationale for selection.

Zimmerman, Frank↗
NASA NTRS2006

Pitting and Repair of the Space Shuttle's Inconel(Registered TradeMark) Honeycomb Conical Seal Panel

During return to flight servicing of the rudder speed brake (RSB) for each Space Shuttle Orbiter, inspectors discovered numerous small pits on the surface of the #4 right hand side honeycomb panel that covers the rudder speed brake actuators. Shortly after detection of the problem, concurrent investigations were initiated to determine the extent of damage, the root cause, and to develop a repair plan, since fabrication of a replacement panel is impractical for cost, schedule, and sourcing considerations. This paper describes the approach, findings, conclusions and recommendations associated with the investigation of the conical seal pitting. It documents the cause and contributing factors of the pitting, the means used to isolate each contributor, and the supporting evidence for the primary cause of the pitting. Finally, the selection, development and verification of the repair procedure used to restore the conical seal panel is described with supporting process and metallurgical rationale for selection.

Zimmerman, Frank R.↗
NASA NTRS1986

Levels of Information Processing in a Fitts law task (LIPFitts)

State-of-the-art flight technology has restructured the task of human operators, decreasing the need for physical and sensory resources, and increasing the quantity of cognitive effort required, changing it qualitatively. Recent technological advances have the most potential for impacting a pilot in two areas: performance and mental workload. In an environment in which timing is critical, additional cognitive processing can cause performance decrements, and increase a pilot's perception of the mental workload involved. The effects of stimulus processing demands on motor response performance and subjective mental workload are examined, using different combinations of response selection and target acquisition tasks. The information processing demands of the response selection were varied (e.g., Sternberg memory set tasks, math equations, pattern matching), as was the difficulty of the response execution. Response latency as well as subjective workload ratings varied in accordance with the cognitive complexity of the task. Movement times varied according to the difficulty of the response execution task. Implications in terms of real-world flight situations are discussed.

Mosier, K. L.↗
NASA NTRS1990

A method for tailoring the information content of a software process model

The framework is defined for a general method for selecting a necessary and sufficient subset of a general software life cycle's information products, to support new software development process. Procedures for characterizing problem domains in general and mapping to a tailored set of life cycle processes and products is presented. An overview of the method is shown using the following steps: (1) During the problem concept definition phase, perform standardized interviews and dialogs between developer and user, and between user and customer; (2) Generate a quality needs profile of the software to be developed, based on information gathered in step 1; (3) Translate the quality needs profile into a profile of quality criteria that must be met by the software to satisfy the quality needs; (4) Map the quality criteria to set of accepted processes and products for achieving each criterion; (5) Select the information products which match or support the accepted processes and product of step 4; and (6) Select the design methodology which produces the information products selected in step 5.

Perkins, Sharon↗
NASA NTRS1990

A method for tailoring the information content of a software process model

The framework is defined for a general method for selecting a necessary and sufficient subset of a general software life cycle's information products, to support new software development process. Procedures for characterizing problem domains in general and mapping to a tailored set of life cycle processes and products is presented. An overview of the method is shown using the following steps: (1) During the problem concept definition phase, perform standardized interviews and dialogs between developer and user, and between user and customer; (2) Generate a quality needs profile of the software to be developed, based on information gathered in step 1; (3) Translate the quality needs profile into a profile of quality criteria that must be met by the software to satisfy the quality needs; (4) Map the quality criteria to a set of accepted processes and products for achieving each criterion; (5) select the information products which match or support the accepted processes and product of step 4; and (6) Select the design methodology which produces the information products selected in step 5.

Perkins, Sharon↗
DOE OSTI2025

Pushing the Limits: Maximizing Energy Density in Silicon Sulfide Solid‐State Batteries

Here, for the first time, we demonstrate a silicon solid-state battery (SSB) architecture that achieves >400 Wh kg −1 , approaching the theoretical limit for silicon-based SSBs. This configuration features a 99.9 wt% micro-Si, a thin sulfide solid electrolyte (SSE), and a high-loading NMC811. Key to these results is strategically selecting and evaluating the processing techniques, whether wet or dry, for the negative electrode, positive electrode and thin sheet-type SSE. Excessive lithium incorporation into the silicon host, beyond the Li 3.75 +Si phase to form a LiSi composite, is essential to match the high capacity of the positive electrode. This SSB achieves over 1000 cycles for a 2 mAh cm −2 with ≈80% capacity retention and 94% capacity retention for 3 mAh cm −2 over 500 cycles at 25 °C. Post analysis identifies the primary capacity decay mechanisms as oxidation at the NMC/SSE interface and structural disruptions within NMC. Meanwhile, the Si electrode maintains a robust solid-electrolyte interphase layer, minimizing capacity decay. This study highlights the necessity for improved NMC coatings, lattice oxygen stabilization, and a durable positive electrode-electrolyte interface to improve the long-term stability of SSBs. Strategies leading to a single-layer pouch cell SSB exceeding 400 Wh kg −1 are developed.

25 ENERGY STORAGE↗
DOE OSTI2025

Foaming prediction in pure liquids from dimensionless numbers inspired by the theory of fluid behavior for drops

Foaming prediction is critical for selecting materials and designing processes in industries such as bioprocessing and gas processing. Existing models lack the generality needed for a wide range of materials and overlook the foaming behavior in pure liquids. Here, this work presents a novel method for predicting foaming in pure liquids based on their density, surface tension, and viscosity, using Reynolds ( Re ) and Ohnesorge ( Oh ) numbers. A foaming prediction map, leveraging the theory of fluid drop behavior, was developed by plotting these numbers. This map delineates distinct non-foaming and foaming regions, functioning as a binary classifier for foaming predictions. The map was fitted and validated through shake test experiments on 46 liquids, demonstrating reliable predictions, except for a specific region characterized by small Oh and large Re numbers. This region corresponded to relatively low foam stability and high turbulence, making foaming predictions challenging for liquids in this category.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Using GANs to predict milling stability from limited data

Milling is a key manufacturing process that requires the selection of operating parameters that provide efficient performance. However, the presence of chatter, a self-excited vibration causing poor surface finish and potential damage to the machine and cutting tool, makes it challenging to select the appropriate parameters. To predict chatter, stability maps are commonly used, but their generation requires expensive data, making it difficult to employ these maps in industry. Therefore, there is a pressing need for an approach that can accurately predict stability maps using limited experimental data. This study introduces the new Encoder GAN (EGAN) approach based on Generative Adversarial Networks (GANs) that predicts stability maps using limited experimental data. The approach consists of the encoder, generator, and discriminator subnetworks and uses the trained encoder and generator to predict the target stability map. This versatile method can be applied to various tool setups and can accurately predict stability maps with limited experimental data (five to 10 cutting tests) even when there is little information available for unknown parameters. In conclusion, the study evaluates the proposed approach using both numerical data and experiments and demonstrates its superior performance compared to state-of-the-art benchmarks.

42 ENGINEERING↗
DOE OSTI2022

Detecting missing struts in metallic micro-lattices using high speed melt pool thermal monitoring

Metal lattices are an important class of cellular materials that offer great advantages by providing high-strength and lightweight structures as compared to bulk materials. Progress in additive manufacturing techniques has led to increased complexity in design and shape of produced objects and is greatly beneficial for the development of metallic lattice structures. However additive manufacturing of lattices suffers from unpredictable defect creation that can compromise its mechanical integrity. Although post-build inspection techniques can provide quality assurance of the process, accurate assessment can be technically challenging, time consuming and costly. In this work, we investigate the use of high-speed measurements of thermal emission from the melt pool to identify defective individual struts formed with a missing bottom half in an otherwise fully built lattice structure produced with laser powder bed fusion. Surprisingly, results indicate lower photodiode signal, suggesting colder melt pool surface temperature, when printing struts with missing bottom half as compared to nominal struts. Additional thermographic imaging and multi-physics simulations reveal that the low photodiode signal is accompanied by presence of hot spatters carrying heat away from detection and continuous avalanche of powder on the melt pool. Based on these observations, a method was developed to identify defective individual struts with missing bottom half in full built lattices. This prediction approach provides valuable insights about part quality which are important for process qualification and illustrates the utility of melt pool thermal emission monitoring for identifying specific defects introduced by laser powder bed fusion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hydrothermal liquefaction of sewage sludge – effect of four reagents on relevant parameters related to biocrude and $\mathrm{PFAS}$

Catalytic hydrothermal liquefaction (HTL) can convert wet biomass into crude-like oil and has potential to degrade pollutants during the thermal depolymerization process. To avoid negative environmental impacts from per- and polyfluoroalkyl substances (PFAS) in sewage sludge after its final disposal, we comprehensively evaluated catalytic destruction of PFAS in sludge through HTL. Here the results showed that adding red mud to HTL was beneficial for the biocrude yield and significantly increased the carbon conversion efficiency and energy recovery of the hydrothermal process. HTL at 300 °C for 2 h degraded > 96% of spiked perfluorooctanoic acid (PFOA). The mass of spiked perfluorobutanesulfonic acid (PFBS) and perfluorooctanesulfonic acid (PFOS) and pre-existing perfluorohexanoic acid (PFHxA) and perfluoroheptanoic acid (PFHpA), however, increased in the HTL product streams. The remaining PFAS after HTL mainly stayed in the biocrude phase. Our findings indicated that HTL under the studied condition was not able to degrade all PFAS existed in sewage sludge. Although adding red mud could improve the HTL performance with respect to biocrude, this reagent did not improve the removal of perfluoroalkyl acids (PFAAs). As a matter of fact, the hydrothermal process amended with the selected reagents resulted in increased mass of PFBS, PFHxA, and PFHpA in the HTL products due to degradation of PFAA precursors. Thus, other treatment approaches for PFAS removal from sewage sludge need to be identified to prevent possible contamination of environments receiving PFAS-containing sludge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Computational tools for the simulation and analysis of spin-polarized EPR spectra

The EPR spectra of paramagnetic species induced by photoexcitation typically exhibit enhanced absorptive and emissive features resulting from sublevel populations that differ from thermal equilibrium. The populations and the resulting spin polarization of the spectra are dictated by the selectivity of the photophysical process generating the observed state. Simulation of the spin-polarized EPR spectra is crucial in the characterization of both the dynamics of formation of the photoexcited state as well as its electronic and structural properties. EasySpin, the simulation toolbox for EPR spectroscopy, now includes extended support for the simulation of the EPR spectra of spin-polarized states of arbitrary spin multiplicity and formed by a variety of different mechanisms, including photoexcited triplet states populated by intersystem crossing, charge recombination or spin polarization transfer, spin-correlated radical pairs created by photoinduced electron transfer, triplet pairs formed by singlet fission and multiplet states arising from photoexcitation in systems containing chromophores and stable radicals. In this paper, we highlight EasySpin’s capabilities for the simulation of spin-polarized EPR spectra on the basis of illustrative examples from the literature in a variety of fields ranging across chemistry, biology, material science and quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tuning the Solvation and Solubility Properties of Molecularly Heterogeneous Nonionic Deep Eutectic Solvents via Interface Organization

Common separation techniques, such as liquid− liquid extraction, are usually used for extractions and purifications due to their industrial scalability and affordability. However, these well-established practices are hindered by low selectivity and challenges in recovering solutes and solvents. Deep eutectic solvents (DES), a fairly new type of solvent, have the potential to overcome these issues. DESs are binary mixtures whose physical properties can be tuned by selecting the appropriate precursors to facilitate and/or enhance processes such as extraction. A promising DES for selective separations is formed when lauric acid (LA) is mixed with N-methylacetamide (NMA). This LA-NMA DES has a heterogeneous microscopic structure that can solvate compounds with completely different polarities. This study explores how forming an organized structure on the mesoscale affects the solubility of nonpolar solutes in nonionic DESs. To this end, the molecular and mesoscale structures and their effect on the solubility and solvation properties are evaluated for the LA-NMA DES and two new DESs with slight chemical variations in their precursors. It is observed that the organization of the nonpolar DES domains and, consequently, of their interfaces directly relates to the solubility of nonpolar compounds. Specifically, correctly selecting the DES precursors that form organized nonpolar domains leads to an organized interface in which the nonpolar solutes are solvated, thereby increasing the solubility. Additionally, enhanced dissolution power was observed in a completely different DES with mesoscale order in its molecular structure and composed of menthol and lauric acid. The latter result further validates the proposed tunability of the DES dissolution power through organized interfaces, extending it beyond a specific DES family and opening the possibility of new extraction-tailored designer solvents.

Extraction↗
DOE OSTI2019

Role of Boron in Enhancing the Catalytic Performance of Supported Platinum Catalysts for the Nonoxidative Dehydrogenation of n -Butane

Platinum-based supported catalysts for hydrocarbon conversion are among the most effective for selective dehydrogenation and isomerization processes. However, high process temperatures and the possibility of coke formation require catalyst modifications to mitigate such effects. One of the emerging approaches to prevent platinum catalyst deactivation is the use of boron additives that have been proposed to prevent coking. Despite such a valuable property of boron, the mechanisms for extending the catalyst lifetime and the decrease in coke formation based on this method are still poorly understood. The type and transformations of boron species on silica surface were investigated as a function of boron introduction, platinum addition, catalyst activation, and catalytic reactivity by a combination of X-ray photoelectron spectroscopy, electron microscopy, solid-state nuclear magnetic resonance spectroscopy, and density functional theory calculations to uncover the possible role of boron modification in improving the catalytic performance. Catalytic nonoxidative dehydrogenation of n-butane revealed that incorporation of boron improved the catalytic activity (similar to 3x) and stability of Pt/SiO 2 . The role of boron in enhancing catalytic performance was attributed to facilitating the migration of alkyl groups from platinum catalytic centers to tetrahedrally coordinated boron sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Minimum Free-Energy Shapes of Ag Nanocrystals: Vacuum vs Solution

Here, we use two variants of replica-exchange molecular dynamics (MD) simulations, parallel tempering MD and partial replica exchange MD, to probe the minimum free-energy shapes of Ag nanocrystals containing 100–200 atoms in a vacuum, ethylene glycol (EG) solvent, and EG solvent with a PVP polymer containing 100 repeat units. Our simulations reveal a shape intermediate between a Dh and an Ih, a Dh-Ih, that has distinct structural signatures and magic sizes. We find several prominent features associated with entropy: pure FCC nanocrystals are less common than FCC crystals containing stacking faults, and crystals with the minimum potential energy are not always preferred over the range of relevant temperatures. The shapes of the nanocrystals in solution are influenced by the chemical identities of the solution-phase molecules. Comparing Ag nanocrystal shapes in EG to those in an EG+PVP solution, we find more icosahedra in EG and more decahedra in EG+PVP across all of the nanocrystal sizes probed in this study. At certain critical sizes, nanocrystal shapes can change dramatically with the addition and removal of a single atom or with a change in temperature at a fixed size. The information in our study could be useful in efforts to devise processing routes to achieve selective nanocrystal shapes.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Heuristic Computational Model for Predicting Lignin Solubility in Tailored Organic Solvents

Lignin is a random heteropolymer that has been extensively studied as a renewable source of aromatic precursors for high-value chemicals, biofuels, and bioplastics. A key challenge in lignin valorization is the structural and compositional heterogeneity of lignin feedstocks. Solvent-based approaches are commonly used to fractionate lignin to reduce this heterogeneity, but solvent selection can be challenging due to variability in lignin composition. In this work, we developed computational methods to predict good and poor organic solvents as a function of lignin composition. We analyzed 28 different linear pentamer structures, 18 from known libraries and 10 hypothetical polymers, and calculated their activity coefficients in 50 different organic solvents by using the conductor-like screening model for realistic solvents. We used these data to train a regression model that enabled the extensive investigation of the impact of solvent and monolignol compositions on predicted lignin solubility. The exhaustive exploration of solubility trends using model predictions revealed sets of solvents, identified using Kamlet–Taft parameters, that are predicted to promote lignin dissolution regardless of lignin composition. We further identified solvents expected to selectively isolate lignin fractions enriched in certain subunits. Furthermore, these results establish heuristic guidelines for solvent selection that can be used to tailor fractionation processes for lignin feedstocks of distinct composition or to design new processes that isolate fractions with higher proportions of selected subunits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes

Propargyl amines are versatile synthetic intermediates with numerous applications in the pharmaceutical industry. An attractive strategy for efficient preparation of these compounds is nitrene propargylic C(sp 3 )–H insertion. However, achieving this reaction with good chemo-, regio-, and enantioselective control has proven to be challenging. Here, we report an enzymatic platform for the enantioselective propargylic amination of alkynes using a hydroxylamine derivative as the nitrene precursor. Cytochrome P450 variant PA-G8 catalyzing this transformation was identified after eight rounds of directed evolution. A variety of 1-aryl-2-alkyl alkynes are accepted by PA G8, including those bearing heteroaromatic rings. This biocatalytic process is efficient and selective (up to 2610 total turnover number (TTN) and 96% ee) and can be performed on preparative scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Understanding solvent effects on adsorption and protonation in porous catalysts

Abstract Solvent selection is a pressing challenge in developing efficient and selective liquid phase catalytic processes, as predictive understanding of the solvent effect remains lacking. In this work, an attenuated total reflection infrared spectroscopy technique is developed to quantitatively measure adsorption isotherms on porous materials in solvent and decouple the thermodynamic contributions of van der Waals interactions within zeolite pore walls from those of pore-phase proton transfer. While both the pore diameter and the solvent identity dramatically impact the confinement (adsorption) step, the solvent identity plays a dominant role in proton-transfer. Combined computational and experimental investigations show increasingly favorable pore-phase proton transfer to pyridine in the order: water < acetonitrile < 1,4 – dioxane. Equilibrium methods unaffected by mass transfer limitations are outlined for quantitatively estimating fundamental thermodynamic values using statistical thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗