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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors

In this work, a series of pyrazolopyrimidine inhibitors of IRAK4 were developed from a high-throughput screen (HTS). Modification of an HTS hit led to a series of bicyclic heterocycles with improved potency and kinase selectivity but lacking sufficient solubility to progress in vivo. Structure-based drug design, informed by cocrystal structures with the protein and small-molecule crystal structures, yielded a series of dihydrobenzofurans. This semisaturated bicycle provided superior druglike properties while maintaining excellent potency and selectivity. Improved physicochemical properties allowed for progression into in vivo experiments, where lead molecules exhibited low clearance and showed target-based inhibition of IRAK4 signaling in an inflammation-mediated PK/PD mouse model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Quantitative ultrasonic evaluation of mechanical properties of engineering materials

Current progress in the application of ultrasonic techniques to nondestructive measurement of mechanical strength properties of engineering materials is reviewed. Even where conventional NDE techniques have shown that a part is free of overt defects, advanced NDE techniques should be available to confirm the material properties assumed in the part's design. There are many instances where metallic, composite, or ceramic parts may be free of critical defects while still being susceptible to failure under design loads due to inadequate or degraded mechanical strength. This must be considered in any failure prevention scheme that relies on fracture analysis. This review will discuss the availability of ultrasonic methods that can be applied to actual parts to assess their potential susceptibility to failure under design conditions.

Vary, A.↗
DOE OSTI2025

Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

Through progressive reduction of the three-dimensional (3D) covalent network of Cu 4 TiS 4 , we isolate seven new members of the A n Cu 4–n TiS 4 family (A = alkali metal; n = 0–4), spanning 3D, 2D, 1D, and 0D structural fragments. The dimensional reduction is rational, as it preserves the edge-sharing connectivity between [CuS 4 ] 7– and [TiS 4 ] 4– tetrahedra across the series. This structural evolution is driven by the stepwise substitution of Cu with alkali metals, guiding the formation of fragments with reduced dimensionality. The effects of “n” and “A” on the crystal structures, stabilities, electronic structures, and optoelectronic properties are profound, demonstrating that the manipulation of alkali metal size and A n Cu 4–n TiS 4 stoichiometry enables predictable variations in structure and properties. For example, the n = 0 and n = 4 end members of the A n Cu 4–n TiS 4 family set the range of achievable band gaps with 2.00 eV for Cu 4 TiS 4 , 2.60 eV for Na 4 TiS 4 , and intermediate values for the n = 1–3 members. Notably, CsCu 3 TiS 4 exhibits exceptional air stability and congruent melting, with density functional theory (DFT) calculating moderate hole and electron effective masses in specific crystallographic directions (mh = 1.24m 0 , me = 0.87m 0 ). Additionally, A 3 CuTiS 4 (A = Na, K, Rb) displays direct band gap behavior and long photoluminescence lifetimes of 2.3–8.6 μs, and K 3 CuTiS 4 has a PLQY of 5.19%. These findings underscore the potential of the A n Cu 4–n TiS 4 family for applications in optoelectronics and demonstrate widely applicable design concepts that unveil rational stoichiometries within a given composition space to generate a series of crystal structures related through an evolving covalent dimensionality that corresponds to a predictable electronic structure and property progression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Quantitative Ultrasonic Evaluation of Mechanical Properties of Engineering Materials

Progress in the application of ultrasonic techniques to nondestructive measurement of mechanical strength of engineering materials is reviewed. A dormant concept in nondestructive evaluation (NDE) is invoked. The availability of ultrasonic methods that can be applied to actual parts to assess their potential susceptibility to failure under design conditions is discussed. It was shown that ultrasonic methods yield measurements of elastic moduli, microstructure, hardness, fracture toughness, tensile strength, yield strength, and shear strength for a wide range of materials (including many types of metals, ceramics, and fiber composites). It was also indicated that although most of these methods were shown feasible in laboratory studies, more work is needed before they can be used on actual parts in processing, assembly, inspection, and maintenance lines.

Vary, A.↗
DOE OSTI2023

Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering

Understanding the local chemical ordering propensity in random solid solutions, and tailoring its strength, can guide the design and discovery of complex, paradigm-shifting multicomponent alloys. First, we present a simple thermodynamic framework, based solely on binary enthalpies of mixing, to select optimal alloying elements to control the nature and extent of chemical ordering in high-entropy alloys (HEAs). Next, we couple high-resolution electron microscopy, atom probe tomography, hybrid Monte-Carlo, special quasirandom structures, and density functional theory calculations to demonstrate how controlled additions of Al and Ti and subsequent annealing drive chemical ordering in nearly random equiatomic face-centered cubic CoFeNi solid solution. We establish that short-range ordered domains, the precursors of long-range ordered precipitates, inform mechanical properties. Specifically, a progressively increasing local order boosts the tensile yield strengths of the parent CoFeNi alloy by a factor of four while also substantially improving ductility, which breaks the so-called strength–ductility paradox. Finally, we validate the generality of our approach by predicting and demonstrating that controlled additions of Al, which has large negative enthalpies of mixing with the constituent elements of another nearly random body-centered cubic refractory NbTaTi HEA, also introduces chemical ordering and enhances mechanical properties.

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

Progressive and instantaneous nature of lithium nucleation discovered by dynamic and operando imaging

The understanding of lithium (Li) nucleation and growth is important to design better electrodes for high-performance batteries. However, the study of Li nucleation process is still limited because of the lack of imaging tools that can provide information of the entire dynamic process. We developed and used an operando reflection interference microscope (RIM) that enables real-time imaging and tracking the Li nucleation dynamics at a single nanoparticle level. This dynamic and operando imaging platform provides us with critical capabilities to continuously monitor and study the Li nucleation process. We find that the formation of initial Li nuclei is not at the exact same time point, and Li nucleation process shows the properties of both progressive and instantaneous nucleation. In addition, the RIM allows us to track the individual Li nucleus’s growth and extract spatially resolved overpotential map. The nonuniform overpotential map indicates that the localized electrochemical environments substantially influence the Li nucleation.

25 ENERGY STORAGE↗
DOE OSTI2023

Separation of K + and Bi 3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary

The best piezoelectric properties of any perovskite oxide known are found in the solid solution of the relaxor Pb (Mg 1/3 Nb 2/3 )O 3 and ferroelectric PbTiO 3 . Despite its impressive properties, this system has limited analogy. We present the compositional exploration of the Pb-free analogue (1-x)(K 1/2 Bi 1/2 )(Mg 1/3 Nb 2/3 )O 3 -x(K 1/2 Bi 1/2 )TiO 3 (KBMN-KBT). We locate the morphotropic phase boundary between x = 0.86 and 0.88 changing from Cm to Pm symmetry and the optimally performing composition at x = 0.88. We report a piezoelectric figure of merit (d 33 *) of 192 pm V —1 from strain measurements. Diffraction methods reveal disordered displacements of K + and Bi 3+ which persist from the KBMN endmember through multiple changes in symmetry. Rearrangement of the Bi 3+ displacements along the uncommon [011] c direction drives the physical response. Ferroelectric, dielectric, and piezoresponse force microscopy are used to study the progression of physical properties through the MPB and attribute the mechanism to a polarization rotation. Taking account for local, short-range, and average structural features yield a balanced perspective on the structure and properties of this system, isolating the driving force within this system to the Bi 3+ bonding configuration. This work yields a strong analogy to the Pb-based analogue, and provides strategies for further optimization.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Measuring the Wear and Abrasive Resistance of Air Plasma Sprayed Aluminum Oxide for Lunar Exploration

Lunar regolith, especially finer dust particles traveling at high velocities, can cause significant wear and abrasive damage to structural components that ensure a prolongated presence on the surface of the Moon. With the absence of an atmosphere and lower gravity than on Earth, regolith particles maintain high velocities at large distances from where they were generated, for example next to lunar landers. Wear-resistant ceramic and ceramic composite materials can improve the durability of spacecraft components during long missions on the Moon’s surface. Aluminum oxide coatings are lightweight, have multifunctional properties, and have high strength including high hardness and wear resistance. These properties can help improve the durability of structures used in space exploration. Air plasma sprayed (APS) aluminum oxide coatings have demonstrated the potential to protect critical structures. This study investigated the abrasive wear resistance of APS aluminum oxide coatings via Taber abrasion experiments. Taber abrasion offers the advantage of quantifying the abrasive wear behavior of particles with different shapes on a surface. In this work, an abrasive wheel made of silicon carbide was utilized to evaluate wear properties of specimens progressively over 5000 cycles. This experiment focused on testing two series of specimens to determine whether a bond coat composed of nickel, chromium, aluminum, and yttrium (NiCrAlY) improved the protective behavior of the APS aluminum oxide coating. The specimens varied in topcoat thickness and were made with and without an approximately 100 µm bond coat layer. The mass of the specimens was measured at 400 cycles, 800 cycles, 3800 cycles, and 5000 cycles. Increasing thickness was found to result in higher wear for samples with and without a bond coat. Increased mass loss in samples with a bond coat was observed indicating a need for further studies on the overall impact of the use of a bond coat on the protective behavior of the coatings. To continue designing wear resistant coatings for structural protection in space missions, the multifunctional properties of the APS aluminum oxide coating will be studied. Future experiments will determine whether the APS aluminum oxide coating can protect the structures from other aspects of the harsh space environment, such as extreme temperature variations and ionizing radiation.

aluminum oxide↗
DOE OSTI2025

1000 Soils Pilot Dataset, version 8, May 2025

This record hosts data generated by the 1000 Soils Pilot. Data will be updated as more become available. Please see the most recent data upload for current data. A beta visualization tool is available for some data types at https://shinyproxy.emsl.pnnl.gov/app/1000soils. Please submit any suggestions or comments through the 'contact' tab. We are actively working to improve visualizations and value all feedback. Data completed include: Geochemistry, texture, respiration, and enzyme activities FTICR-MS organic matter chemistry Microbial biomass C and N TOC/TDN of water-extractable OM X-ray computed tomography (derived metrics available here, raw data available upon request) Metagenomes; a variety of data formats are available upon request Soil hydraulic properties Data in progress: LC-MS/MS in development, timeline TBD, inquire for status 1000S_processed_BGC_summary.csv contains all available biogeochemical data; microbial biomass C and N; and TOC/TDN of water-extractable OM; and 1000S_Tomography.xslx contains a summary of data generated via X-ray computed tomography. icr_v2_corems2.csv contains FTICR-MS data processed by CoreMS version 2. These data are merged by formula across instrument runs to enable cross-sample comparisons. Technical replicates are merged by retaining peaks present in 2 out of 3 replicates. 1000Soils_Metadata_Site_Mastersheet_v1.csv contains site information. Soil Hydraulics_corrected_02042025.xlsx contains soil hydraulics information. Readme File_v4.xlsx is the readme file. Please contact the MONet project (monet.emsl@pnnl.gov) or Emily Graham (emily.graham@pnnl.gov) with questions. The following file and all raw data are available upon request: icr_by_mass_for_single_sample_analysis_only.csv contains FTICR-MS data processed by CoreMS and is intended for usage in the calculation of biochemical transformations within samples only. These data are not acceptable for cross-sample comparison of masses because they are from multiple instrument runs. For more information, please see: https://www.emsl.pnnl.gov/monet and https://sc-data.emsl.pnnl.gov/monet Acknowledgment: Soil data were provided by the Molecular Observation Network (MONet) at the Environmental Molecular Sciences Laboratory (https://ror.org/04rc0xn13), a DOE Office of Science user facility sponsored by the Biological and Environmental Research program under Contract No. DE-AC05-76RL01830. The work (proposal: 10.46936/10.25585/60008970) conducted by the U.S. Department of Energy, Joint Genome Institute (https://ror.org/04xm1d337), a DOE Office of Science user facility, is supported by the Office of Science of the U.S. Department of Energy operated under Contract No. DE-AC02-05CH11231. The Molecular Observation Network (MONet) database is an open, FAIR, and publicly available compilation of the molecular and microstructural properties of soil. Data in the MONet open science database can be found at https://sc-data.emsl.pnnl.gov/.

biogeochemistry↗
DOE OSTI2021

Materials Based on Technical Bulk Lignin

Lignin is the second most abundant biopolymer and the main source of aromatic structures on earth. Lignin has long been produced as a byproduct of the pulping process and utilized in low value-added applications like heat. However, lignin has received increased attention in recent years to improve its value through various chemical processes. This Review compiles recent progress in synthesis, properties, and applications of lignin-based materials. The lignin for material applications can often be classified into three categories: technical bulk lignin (TBL), lignin-derived oligomers (LDOs), and lignin-derived phenols (LDPs). Furthermore, this Review focuses on the chemical modifications of TBLs and their applications in novel smart materials like self-healing, stimulus responsive, and shape memory polymers. The conversion of TBL to polymers can be briefly divided into two steps: (1) introduction of polymerizable functional groups into the lignin backbone and (2) polymerization that achieves desired materials. Both lignin functionalization and polymerization approaches are discussed in detail. As such, this work attempts to provide a comprehensive overview that highlights the importance of these approaches for the utilization of the abundant but largely ignored biopolymer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Supervised learning of a chemistry functional with damped dispersion

Abstract Kohn–Sham density functional theory is widely used in chemistry, but no functional can accurately predict the whole range of chemical properties, although recent progress by some doubly hybrid functionals comes close. Here, we optimized a singly hybrid functional called CF22D with higher across-the-board accuracy for chemistry than most of the existing non-doubly hybrid functionals by using a flexible functional form that combines a global hybrid meta-nonseparable gradient approximation that depends on density and occupied orbitals with a damped dispersion term that depends on geometry. We optimized this energy functional by using a large database and performance-triggered iterative supervised training. We combined several databases to create a very large, combined database whose use demonstrated the good performance of CF22D on barrier heights, isomerization energies, thermochemistry, noncovalent interactions, radical and nonradical chemistry, small and large systems, simple and complex systems and transition-metal chemistry.

Liu, Yiwei (ORCID:0000000288126163)↗
DOE OSTI2017

Effects of defects in composite wind turbine blades – Part 1: Characterization and mechanical testing

Abstract. The Montana State University Composite Material Technologies Research Group performed a study to ascertain the effects of defects that often result from the manufacture of composite wind turbine blades. The first step in this multiyear study was to systematically quantify and enter these defects into a database before embedding similar defects into manufactured coupons. Through the Sandia National Laboratories Blade Reliability Collaborative (BRC), it was determined that key defects to investigate were fiber waves and porosity. An inspection of failed commercial-scale wind turbine blades yielded metrics that utilized specific parameters to physically characterize a defect. Methods to easily and consistently discretize, measure, and assess these defects based on the identified parameters were established to allow for statistical analysis. Data relating flaw parameters to frequencies of occurrence were analyzed and found to fit within standard distributions. Additionally, mechanical testing of coupons with flaws based on these physical characterization data was performed to understand effects of these defects. Representative blade materials and manufacturing methods were utilized and both material properties and damage progression were measured. It was observed that flaw parameters directly affected the mechanical response. While the data gathered in this first step are widely useful, it was also intended for use as a foundation for the rest of the study, to perform probabilistic analysis and comparative analysis of progressive damage models.

Nelson, Jared W. (ORCID:0000000207736091)↗