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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of α -Pu

Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory calculations, we study the thermodynamic properties of α-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for α-Pu's ground state. We show that the noncollinear ansatz improves the description of the experimental phonon density of states, heat capacity, and thermal expansion over previous results obtained with a collinear ansatz. Here, despite lacking a bond-equivalent picture of the bonding, these new results for α-Pu, along with recent results on δ-Pu, demonstrate the efficacy of noncollinear ansatzes for the description of plutonium.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor

Plants from the Asteraceae family are known to contain a wide spectrum of phytochemicals with various nutraceutical properties. One important phytochemical, chicoric acid (CA), is reported to exist in plants, such as Sonchus oleraceus and Bidens pilosa, as stereoisomers. They occur either as the naturally abundant RR-chicoric acid (RR-CA), or the less abundant RS-chicoric acid (RS-CA), also known as meso-chicoric acid. To date, little is known about the biological activity of RS-CA, but there is evidence of its anti-HIV (human immunodeficiency virus) properties. In this study, a reliable analytical method was developed to distinguish between the two stereoisomers detected in S. oleraceus and B. pilosa. Structure identification used liquid chromatography–mass spectrometry (LC-MS) in combination with ultraviolet radiation (UV) -induced geometrical isomerization, molecular dynamics (MD) simulations, and density functional theory (DFT) models. Optimized structures from DFT calculations were used for docking studies against the HIV-1 integrase enzyme. Different retention times on the reverse phase chromatograms revealed the plants produce two different CA stereoisomers: S. oleraceus produced the RR-CA isomer, while B. pilosa produced the RS-CA isomer. DFT results demonstrated the RR-CA molecule was more stable than RS-CA due to the stabilizing force of intra-molecular hydrogen bonding. Differences in the HIV-1 integrase enzyme binding modes were observed, with the RR-CA being a more potent inhibitor than the RS-CA molecule. The results highlight the significance of plant metabolite structural complexity from both chemical and biological perspectives. Artificial formation of geometrical isomers, in combination with the predictive ability of DFT models and the resolving power of the LC-MS, can be exploited to distinguish closely related compounds, in particular stereoisomers.

chicoric acid, RR-chicoric acid, RS-chicoric acid,↗
DOE OSTI2016

Three dimensional (3D) microstructure-based finite element modeling of Al-SiC nanolaminates using focused ion beam (FIB) tomography

Al-SiC nanolaminate composites show promise as high performance coating materials due to their combination of strength and toughness. Although a significant amount of modeling effort has been focused on materials with an idealized flat nanostructure, experimentally these materials exhibit complex undulating layer geometries. This work utilizes FIB tomography to characterize this nanostructure in 3D and finite element modeling to determine the effect that this complex structure has on the mechanical behavior of these materials. A sufficiently large volume was characterized such that a 1 × 2 μm micropillar could be generated from the dataset and compared directly to experimental results. The mechanical response from this nanostructure was then compared to pillar models using simplified structures with perfectly flat layers, layers with sinusoidal waviness, and layers with arc segment waviness. The arc segment based layer geometry showed the best agreement with the experimentally determined structure, indicating it would be the most appropriate geometry for future modeling efforts. - Highlights: •FIB tomography was used to determine the structure of an Al-SiC nanolaminate in 3D. •FEM was used to compare the deformation of the nanostructure to experimental results. •Idealized structures from literature were compared to the FIB determined structure. •Arc segment based structures approximated the FIB determined structure most closely.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Characterization of texture and grain boundary character distributions of selective laser melted Inconel 625 alloy

Highlights: • <110> texture along layer build direction was generated in as-SLMed Inconel 625. • The stress relief process dominates texture and GBCD evolution. • SLMed IN 625 alloy can be GBEed via suitable post annealing. - Abstract: Select laser melting (SLM) is one of the practical metal additive manufacturing processes to fabricate complex structures. The inhomogeneous microstructure and high residual stress are typically resulted from a non-uniform melting and rapid solidification during a SLM process, which has the significant impact on part dimensional instability, corrosion resistance, and mechanical properties. The bulk of current research is limited to the general characterization of grain size, texture, and mechanical properties. However, grain boundary character distribution (GBCD) and its relationship with texture are yet to be understood. This study has shown that the preferred <110> along building direction and <100> along laser scanning direction were produced. The high density of low angle grain boundary (LAGB) can be an indicator of residual stress levels in the as-SLMed samples. The newly-developed ∑3, ∑9 and ∑27 grain boundaries were heavily populated, and the cluster of grains interfaced by ∑3{sup n} (n = 0, 1, 2…) was introduced at the expense of LAGB only at high recrystallization annealing (1150°C or over). The research results suggest that GBCD optimization be possible in the SLMed Inconel 625 alloy via suitable post annealing, which allows improving intergranular corrosion resistance and enhancing mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2018

On the microstructure characterization of the AA2098-T351 alloy welded by FSW

Highlights: • The microstructural characterization of the AA2098-T351 Al-Cu-Li alloy welded by FSW was carried out. • There was strong correlation between the results of the various techniques. • DSC was an effective technique for characterization of GP zones complementing the microstructural characterization by TEM. - Abstract: The complex structure of the AA2098-T351 alloy welded by friction stir welding (FSW) was investigated by transmission electron microscopy (TEM), differential scanning calorimetry (DSC) and microhardness measurements. Thermal modelling process of the FSW process was carried out by soldering thermocouples at distances of 6, 9 and 12 mm from the weld centerline, and thermocouple measurements were used as input data into the model. Finite element software COMSOL v5.2 was used for data analysis. The prevailing phases in the base metal (BM) are T1 (Al{sub 2}CuLi) θ′ (Al{sub 2}Cu), δ′/β′(Al{sub 3}(Li,Zr)) and Ω (Al{sub 2}Cu). In the heat affected zone (HAZ), either in the retreating or advancing sides, θ′ phase was not identified. In the thermomechanical affected zone (TMAZ), T1, δ′/β′, GP zones phase were detected in the retreating side, whereas T1 and Guinier-Preston (GP) zones were not observed in the advancing side. This result supports the asymmetric behavior observed in the microhardness profile of the weld. In the stir zone (SZ), GP zones, T1, δ′/β′ (Al{sub 3}(Li,Zr)) and Ω were identified.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Extended Donnan-Manning theory for selective ion partition and transport in ion exchange membrane

The use of ion exchange membranes (IEMs) for electrochemical ion-ion separation leverages the selectivity of the IEMs toward like-charged species via valence difference and/or other ion membrane interactions. A mechanistic model that relates selectivity with membrane structural and chemical properties is lacking in the literature. Here, in this study, we extend the Manning’s counter-ion condensation model for describing ion partition and ion mobility inside IEMs to mixed salts scenarios. We evaluate the extended Donnan-Manning model against experimental data from literature and compare the performance the Donnan-Manning model to that of the ideal Donnan model and the Donnan-Affinity model. Our analysis shows that, despite its structural complexity, the Donnan-Manning model has less fitting parameters than the Donnan-Affinity model and generally outperforms the two other models in predicting counter-ion and co-ion partition. With the assumption of a higher mobility of condensed ions than that of uncondensed ions, the generalized Manning’s model can also predict counter-ion mobility selectivity for cation exchange membranes, but its performance for predicting mobility selectivity for anion exchange membranes is still unsatisfactory.

42 ENGINEERING↗
DOE OSTI2022

A review study of rare Earth, Cobalt, Lithium, and Manganese in Coal-based sources and process development for their recovery

The world’s majority predominantly relies on foreign sources for supplying critical minerals. This renders the countries susceptible to supply chain disruption and urges them to develop alternative sources to compete in technological advancements. Among many proven newly identified sources, coal and coal-based materials present their opportunities. Due to the complex structure of coal, many mineral forms can be found in coal-related sources, including critical element-containing minerals. Among the fifty critical elements and minerals defined by the USGS, the rare earth elements, cobalt, lithium, and manganese, are particularly significant as they have enormous importance in high-technology product development. These critical metals can be found in high concentrations in coal-derived sources, such as coal refuse, coal combustion products, and coal acid mine drainage, and be recovered through various separation techniques. Further, this study aims to advance the understanding of these elements' extraction and commercial potential from coal and coal-related sources and help address the world's challenges in the critical mineral supply chain. The concentrations and occurrences of these four commodities in coal-related sources were first reviewed. Later, their recovery processes were discussed, and a conceptual process flowsheet was proposed to selectively recover the rare earth elements, lithium, cobalt, and manganese from coal-based sources.

58 GEOSCIENCES↗
DOE OSTI2026

Characterization of the Entry Steps in Diterpenoid Alkaloid Biosynthesis

The diterpenoid alkaloids are a group of specialized metabolites where the terpenoid and alkaloid classes intersect, and which are found primarily within the Aconitum (Wolf’s-Bane) and Delphinium (Larkspur) genera. While there is considerable interest in these compounds for their wide range of bioactivities, their structural complexity poses a significant challenge for chemical synthesis. Biosynthesis offers an appealing alternative for production, however, little progress has been made towards elucidation of their biosynthetic pathways. Here, we employ a comparative transcriptomics approach to identify six enzymatic steps in the biosynthesis of atisinium, conserved across both Delphinium grandiflorum and Aconitum plicatum . Key to this pathway is a reductase which selectively incorporates ethanolamine over ethylamine into the diterpenoid scaffold. While the majority of diterpenoid alkaloids contain an ethylamine moiety, we demonstrate through isotope labeling in Aconitum callus cultures and a computational metabolomics approach that ethanolamine is, unintuitively, the preferred source of nitrogen for these metabolites. Identification of these enzymes and production of a key intermediate in a heterologous host paves the way for biosynthetic production of this group of metabolites with promise for medicinal applications.

biosynthesis↗
DOE OSTI2021

Journal Pre-proof3D printed polylactic acid and acrylonitrile butadiene styrene fluidicstructures for biological applications: tailoring bio-material interfaceviasurface modification

Three-dimensional (3D) printing is a rapidly growing technology that best fits for cell culture and other biological applications due to its potential to build immensely complex structures from customized designs. However, use of 3D printed structures for cell adhesion, proliferation, and activation requires tailoring of surface characteristics. In this context, this work investigates the use of two biocompatible 3D printable polymer materials, Poly-L-lactic Acid (PLA) and Acrylonitrile Butadiene Styrene (ABS) for bio applications, and the effect of their post-printing surface modification processes to achieve desired bio functionality. Three post-printing surface modification techniques, alkaline hydrolysis, ultraviolet ozone plasma irradiation and gold thin film deposition are performed with the objective of introducing useful levels of surface functionalities. Poly-L-lysine (PLL) labelled with FITC chromophore is immobilized on the surface modified samples following standard protocols. The effect of surface roughness and porosity of the 3D printed structures on the polypeptide immobilization is compared on as-printed versus mechanically polished surfaces. Different characterization methods, viz., Fluorescence microscopy, Raman Spectroscopy and UV–vis spectroscopy, are used to study the efficacy of the surface modification and PLL immobilization techniques. Our results demonstrated denser PLL attachment on polished hydrolyzed PLA and ABS surfaces which enables the use of these printable polymers for a range of applications such as tissue scaffolds and microfluidics.

3D Printing, PLA, ABS, Biodegradable Polymer, Surf↗
DOE OSTI2023

Fast Charge Induced Phase Evolution and Element Contribution of Nickel-Rich Layered Cathode for Lithium-Ion Batteries

In nickel-rich layered cathode materials, three transition metals (TM = Ni, Co and Mn) play critical roles in Li storage performance. However, rate-dependent phase evolution and elemental contribution of nickel-rich cathode materials are not well understood, but very important for further design and development of these cathodes in high-power applications. Here, the rate-dependent phase evolution and elemental contribution of LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) cathode are investigated thoroughly by using time-resolved synchrotron-based in situ X-ray diffraction and absorption techniques. The increase of Ni content in NMC532 has been found to be the main cause of the complex structural changes, resulting in distortion of TM-O 6 octahedron and strong static vibration between TM and O coordination. It is revealed that the fast charge (10C and 30C) of NMC532 leads to intermediate Li-poor phases, shrinking of H2 phase region, and prolonged O1 phase. During high-rate charging, Co is oxidized easily in low voltage region, while Ni mainly dominates charge compensation in high voltage region. It is found that delithiation-induced local structure distortion transfers from Ni to Co sites in fast kinetic process. In conclusion, these findings provide in-depth understanding for the fast charge behavior of Ni-rich layered cathode materials and help to guide further development of advanced high-power lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

From oversimplified to overlooked: The case for exploring rich dark sectors

The Standard Model (SM) of particle physics provides a very successful description of fundamental particles and their interactions but it is incomplete, as neutrino masses, dark matter and the baryon asymmetry of the Universe indicate. In addition, the origin of masses and of the approximate fundamental symmetries call out for deeper explanations. The quest for a New SM Theory, that extends the SM to a more general theory, is ongoing. For decades the main focus has been on the TeV scale, but despite an impressive theoretical and experimental effort, no hints of new physics at such scale has been found in experiments. Dark sectors provide an interesting alternative to TeV scale extensions of the SM to explain the open questions in particle and astroparticle physics. Going beyond minimal models, rich dark sectors extend the SM to a complex theory with multiple particles and interactions, in analogy to the SM itself. They have a wealth of theoretical and astrophysical/cosmological consequences and can lead to phenomenological signatures that can be markedly different to that of minimal ones. These include short-lived particles and semi-visible decay signatures, as opposed to minimal models where new states are typically long-lived and purely visible or invisible resonances. Given the experimental configurations and analysis strategies, current dark sector searches might miss such signatures. We advocate a dedicated programme of searches for rich dark sectors that overcomes the assumptions on minimality and on the long lifetime of particles and encompasses a broader range of possibilities. Here, we discuss a prototype model that includes a complex structure akin to the SM: multiple generations of fermions charged under a new spontaneously-broken gauge symmetry.

Dark matter↗
DOE OSTI2025

Evidence for metal sources, fluid-mixing processes, and S isotope recycling within the feeder zone of an Irish type Zn-Pb deposit

The origin and evolution of fluids in Irish-type Zn-Pb deposits remains debated, particularly regarding the mobility of metals such as Cu and Ni, sources of sulphur, and the role of fluid mixing and replacement. The Lisheen Zn-Pb deposit, Ireland, offers a well-defined natural laboratory to investigate these questions. While most studies have focused on the Waulsortian Limestone Formation, the primary sulphide host, less is known about mineralisation in underlying units, such as the Lisduff Oolite Member (LOM). The LOM displays enrichment in Cu and Ni and displays intense replacement textures compared to other hosts at Lisheen, making it an ideal target for studying metal mobility and sulphur recycling in carbonate-hosted systems. Through characterising and studying LOM-hosted sulphides, valuable insights into mineralisation processes, especially related to Cu-Ni metals, can be defined. This study integrates petrography, EMPA, and in situ sulphur isotope (δ 34 S) analysis to investigate sulphide paragenesis, mineral chemistry, and fluid evolution across LOM ore zones. Results reveal a multistage mineralising system involving extensive replacement of early pyrite (Py0, δ 34 S = −28.4 to −21.9 ‰) by sphalerite and galena, with zoned pyrite (Py1) enriched in As-Cu-Ni-Tl. The δ 34 S values and trace element trends indicate mixing between hydrothermal and bacteriogenic sulphur-rich fluids, with evidence for sulphur recycling during replacement. Pyrite textures and compositions capture this evolving fluid regime, with trace element enrichment linked to paragenetic stage. The steel ore region, adjacent to major fault intersections, records intense hydrothermal fluid interaction, hosting Ni- and As-rich phases such as nickeline, gersdorffite, and arsenopyrite. These findings highlight the importance of structural controls and fluid mixing in metal transport and deposition, positioning the LOM as a key stratigraphic unit for understanding ore-forming processes in Irish-type systems. These results have implications for targeting similar carbonate-hosted systems globally, especially where deeper or structurally complex ore zones remain underexplored.

58 - GEOSCIENCES↗
DOE OSTI2024

Lignin valorization reshapes sustainable biomass refining

As the largest natural reservoir of aromatics, lignin offers significant potential for bioproduct manufacturing through advances in valorization technologies. However, the intrinsically complex structures of lignin pose significant challenges for its fractionization and downstream valorization. Overcoming challenges in lignin chemistry modification is crucial for achieving effective lignin valorization and establishing sustainable biorefinery industries. This review explores the potential of tailoring lignin reactivity to enable functional bioproduct manufacturing thereby contributing to profitable biorefining. The intrinsic characteristics of lignin are first summarized, highlighting their roles in both fractionization and valorization. The latest progress in lignin fractionation is then presented, emphasizing their potential to tailor lignin chemistry, reactivity, and processibility. Furthermore, advancements in lignin valorization are covered, recognizing that tailored lignin reactivity is key to defining bioproduct functionality. By examining these chemical mechanisms, this review sheds on the structure-function relationships between lignin and its derived products. To address the dilemma of lignin valorization and biorefineries, a promising synergistic biorefinery is proposed. This involves redesigning biomass fractionation strategies, tailoring lignin chemistry, and upgrading both carbohydrate and lignin streams across the entire biorefinery chain—from feedstock to application. Altogether, a deeper understanding of tailored lignin chemistry is crucial for decoding the reaction mechanisms in biomass processing. A synergistic biorefinery could harness lignin's intrinsic properties to improve product functionality and address key challenges, paving the way for cost-effective, sustainable biorefinery solutions.

09 BIOMASS FUELS↗
DOE OSTI2017

Additive manufacturing: Toward holistic design

Here, additive manufacturing offers unprecedented opportunities to design complex structures optimized for performance envelopes inaccessible under conventional manufacturing constraints. Additive processes also promote realization of engineered materials with microstructures and properties that are impossible via traditional synthesis techniques. Enthused by these capabilities, optimization design tools have experienced a recent revival. The current capabilities of additive processes and optimization tools are summarized briefly, while an emerging opportunity is discussed to achieve a holistic design paradigm whereby computational tools are integrated with stochastic process and material awareness to enable the concurrent optimization of design topologies, material constructs and fabrication processes.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Periodic domain boundary ordering in a dense molecular adlayer: Sub-saturation carbon monoxide on Pd(111)

Here, we describe a previously unreported ordered phase of carbon monoxide adsorbed on the (111) facet of single crystal palladium at near-saturation coverage. The adlayer superstructure is identified from low energy electron diffraction to be c(16×2) with respect to the underlying Pd(111) surface net. The ideal coverage is determined to be 0.6875 ML, approximately 92% of the 0.75–ML saturation coverage. Density functional theory calculations support a model for the molecular packing characterized by strips of locally-saturated (2×2) regions, with the CO bound near high-symmetry surface sites, separated by antiphase domain boundaries. The structure exists in a narrow coverage range and is prepared by heating the saturated adlayer to desorb a small fraction of the CO. Comparison of the c(16×2) domain-boundary structure with structural motifs at lower coverages suggests that between 0.6 and 0.6875 ML the adlayer order may be more strongly influenced by interadsorbate repulsion than by adsorption-site-specific interactions. The system is an example of the structural complexity that results from the compromise between adsorbate–substrate and adsorbate–adsorbate interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Microelectrode Arrays for Electrochemical Cycling of Individual Battery Particles

The electrochemical characterization of battery materials is usually performed on porous electrodes containing conductive additives, binders, and ensembles of redox-active particles at densities as high as 10 15 cm –3 . These complex structures often obscure individual battery particles’ intrinsic properties, hindering insights into the fundamentals of battery electrochemistry. To address this challenge, we developed microelectrode arrays to enable the charge and discharge of individual battery particles in liquid electrolytes. In this Methods and Protocols paper, we describe the fabrication of the microelectrode array chips, the assembly of particles onto microelectrodes, and the different types of electrochemical techniques that can be used, including galvanostatic cycling, cyclic voltammetry, potentiostatic intermittent titration, and electrochemical impedance spectroscopy. We use micron-sized lithium cobalt oxide as a model system to showcase the reliability and versatility of single-particle electrochemical experiments enabled by our microelectrode array. In conclusion, we aim to provide a detailed description to promote future uses of microelectrode arrays in fundamental research of batteries and other electrochemical systems.

25 ENERGY STORAGE↗
DOE OSTI2017

Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V 6 O 13

V 6 O 13 is a promising Li-ion battery cathode material for use in the high temperature oil field environment. The material exhibits a high capacity, and the voltage profile contains several plateaus associated with a series of complex structural transformations, which are not fully understood. The underlying mechanisms are central to understanding and improving the performance of V 6 O 13 -based rechargeable batteries. In this study, we present in situ X-ray diffraction data that highlight an asymmetric six-step discharge and five step charge process, due to a phase that is only formed on discharge. The LixV 6 O 13 unit cell expands sequentially in c , b , and a directions during discharge and reversibly contracts back during charge. The process is associated with change of Li ion positions as well as charge ordering in LixV 6 O 13 . Density functional theory calculations give further insight into the electronic structures and preferred Li positions in the different structures formed upon cycling, particularly at high lithium contents, where no prior structural data are available. Lastly, the results shed light into the high specific capacity of V 6 O 13 and are likely to aid in the development of this material for use as a cathode for secondary lithium batteries.

36 MATERIALS SCIENCE↗