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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 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

IC Post-Doctoral Fellowship Abstract and Bio.

Whole cell biosensors (WCBs) utilize an organism’s natural ability to sense and respond to the environment. Through implementation of two different protein engineering methods, I seek to develop a WCB for the detection of important chemical signatures in the environment. I will reengineer the ligand binding profile of proteins known to alter transcription of genes, and I will engineer signal transduction in proteins already known to bind relevant compounds. In both cases, detection of compounds of interest will lead to the production of a measurable fluorescent signal within the organism. These approaches will provide the groundwork for the development of novel chemical sensing technologies that provide a cheap and efficient alternative to traditional methods for detection of compounds.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2015

System Level Analysis of a Water PCM HX Integrated Into Orion's Thermal Control System Abstract

In a cyclical heat load environment such as low Lunar orbit, a spacecraft's radiators are not sized to reject the full heat load requirement. Traditionally, a supplemental heat rejection device (SHReD) such as an evaporator or sublimator is used to act as a "topper" to meet the additional heat rejection demands. Utilizing a Phase Change Material (PCM) heat exchanger (HX) as a SHReD provides an attractive alternative to evaporators and sublimators as PCM HXs do not use a consumable, thereby leading to reduced launch mass and volume requirements. In continued pursuit of water PCM HX development an Orion system level analysis was performed using Thermal Desktop for a water PCM HX integrated into Orion's thermal control system and in a 100km Lunar orbit. The study analyzed 1) placing the PCM on the Internal Thermal Control System (ITCS) versus the External Thermal Control System (ETCS) 2) use of 30/70 PGW verses 50/50 PGW and 3) increasing the radiator area in order to reduce PCM freeze times. The analysis showed that for the assumed operating and boundary conditions utilizing a water PCM HX on Orion is not a viable option. Additionally, it was found that the radiator area would have to be increased over 20% in order to have a viable water‐based PCM HX.

Navarro, Moses↗
DOE OSTI2024

Emerging magnetic materials for electric vehicle drive motors

Abstract Increasing demand for electric vehicles (EVs) is increasing demand for the permanent magnets that drive their motors, as approximately 80% of modern EV drivetrains rely on high-performance permanent magnets to convert electricity into torque. In turn, these high-performance permanent magnets rely on rare earth elements for their magnetic properties. These elements are “critical” (i.e., at risk of limiting the growth of renewable energy technologies such as EVs), which motivates an exploration for alternative materials. In this article, we overview the relevant fundamentals of permanent magnets, describe commercialized and emerging materials, and add perspective on future areas of research. Currently, the leading magnetic material for EV motors is Nd 2 Fe 14 B, with samarium-cobalt compounds (SmCo 5 and Sm 2 Co 17 ) providing the only high-performing commercialized alternative. Emerging materials that address criticality concerns include Sm 2 Fe 17 N 3 , Fe 16 N 2 , and the L1 0 structure of FeNi, which use lower cost elements that produce similar magnetic properties. However, these temperature-sensitive materials are incompatible with current metallurgical processing techniques. We provide perspective on how advances in low-temperature synthesis and processing science could unlock new classes of high-performing magnetic materials for a paradigm shift beyond rare earth-based magnets. In doing so, we explore the question: What magnetic materials will drive future EVs? Graphical abstract

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Triplet excited electronic state switching induced by hydrogen bonding: A transient absorption spectroscopy and time-dependent DFT study

The solvent plays a decisive role in the photochemistry and photophysics of aromatic ketones. Xanthone (XT) is one such aromatic ketone and its triplet-triplet (T-T) absorption spectra show intriguing solvatochromic behavior. Also, the reactivity of XT towards H-atom abstraction shows an unprecedented decrease in protic solvents relative to aprotic solvents. Therefore, a comprehensive solvatochromic analysis of the triplet-triplet absorption spectra of XT was carried out in conjunction with time dependent density functional theory using the ad hoc explicit solvent model approach. A detailed solvatochromic analysis of the T-T absorption bands of XT suggests that the hydrogen bonding interactions are different in the corresponding triplet excited states. Furthermore, the contributions of non-specific and hydrogen bonding interactions towards differential solvation of the triplet states in protic solvents were found to be of equal magnitude. The frontier molecular orbital and electron density difference analysis of the T{sub 1} and T{sub 2} states of XT indicates that the charge redistribution in these states leads to intermolecular hydrogen bond strengthening and weakening, respectively, relative to the S{sub 0} state. This is further supported by the vertical excitation energy calculations of the XT-methanol supra-molecular complex. The intermolecular hydrogen bonding potential energy curves obtained for this complex in the S{sub 0}, T{sub 1}, and T{sub 2} states support the model. In summary, we propose that the different hydrogen bonding mechanisms exhibited by the two lowest triplet excited states of XT result in a decreasing role of the nπ{sup ∗} triplet state, and are thus responsible for its reduced reactivity towards H-atom abstraction in protic solvents.

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

Long‐Life Lithium‐Metal Batteries with an Ultra‐High‐Nickel Cathode and Electrolytes with Bi‐Anion Activity

Abstract Anion chemistry in electrolytes can greatly dictate the nature and quality of passivation layers on both cathode and anode surfaces. This will be more significant when it comes to highly reactive Li‐metal anode and aggressive high‐nickel cathodes. Herein, a competitive bi‐anion activity is found in electrolytes with the co‐existence of two anions, which leads to a controlled Li‐salt decomposition kinetics and entirely favorable interphasial chemistry on both Li‐metal anode and ultrahigh‐nickel cathode. The proposed bi‐anion localized high‐concentration electrolytes are demonstrated to exhibit superior electrochemical compatibility toward Li metal and long‐term cycling stabilities under both 4.4 and 4.6 V in Li‐metal batteries with ultrahigh‐nickel cathode. This study sheds fresh light on dendrite‐free Li‐metal anodes and provides guidance to achieve high‐energy‐density batteries.

Chemistry↗
DOE OSTI2018

Tungsten Catalyst Incorporating a Well‐Defined Tetracoordinated Aluminum Surface Ligand for Selective Metathesis of Propane, [(≡Si−O−Si≡)(≡Si−O−) 2 Al−O−W(≡C t Bu) (H) 2 ]

Abstract A well‐defined aluminium‐bound hydroxyl group on the surface of mesoporous SBA‐15, [(≡Si−O−Si≡) (≡Si−O) 2 Al−OH], 3 was obtained by reacting di‐isopropyl aluminium hydride with SBA‐15 treated at 700 °C. The resulting surface [(≡Si−O−Si≡) (≡Si−O) 2 Al (isobutyl) fragment undergoes β‐H elimination at 400 °C leading to [(≡Si−O−Si≡)(≡Si−O−) 2 Al−O) Al−H]. Further oxidation of this Al‐hydride with N 2 O leads to 3 . This acidic support was used to create a well‐defined surface organo‐tungsten fragment [(≡Si−O−Si≡)(≡Si−O−) 2 Al−O−W(≡C t Bu)(CH 2 tBu) 2 ] by reacting 3 with W(≡C‐ t Bu)(CH 2 ‐ t Bu) 3 . A further reaction with hydrogen under mild conditions afforded the tungsten carbyne bis‐hydride [(≡Si−O−Si≡)(≡Si−O−) 2 Al−O−W(H) 2 (≡C‐ t Bu)]. The performance of each of the W‐supported catalysts was assessed for propane metathesis in a flow reactor at 150 °C. [(≡Si−O−Si≡)(≡Si−O−) 2 Al−O−W(≡C t Bu)(H) 2 ] was found to be a single‐site catalyst, giving the highest turnover number (TON=800) and the highest reported selectivity for butane (45 %) vs . ethane (32 %) known for oxide‐supported tungsten complex catalysts (with the supports being silica, silica‐alumina, and alumina). The results demonstrate that modification of the oxide ligands on silica via the creation of Al Lewis acid center as an anchoring site for organometallic complexes opens up new catalytic properties, markedly enhancing the catalytic performance of supported organo‐tungsten species.

Werghi, Baraa↗
DOE OSTI2017

White‐tailed deer carrying capacity, intercropping switchgrass, and pine plantations

ABSTRACT Switchgrass ( Panicum virgatum ) is a cellulosic feedstock for alternative energy production that can be grown between rows of planted pines ( Pinus spp.) within intensively managed forests. Southeastern planted pine occupies 15.8 million ha and thus, switchgrass intercropping could have far‐ranging effects on plant communities and biomass production within these forests if broadly implemented. Such intercropping could lead to alterations to plant communities that may cause bottom‐up ecological changes affecting ecologically, economically, and socially important wildlife, such as white‐tailed deer ( Odocoileus virginianus ; deer). Therefore, we tested whether intercropping switchgrass in loblolly pine ( P. taeda ) plantations would cause switchgrass to dominate vegetative biomass thereby decreasing biomass of forages and reducing white‐tailed deer nutritional carrying capacity (NCC), or whether disturbance associated with establishment and harvest of switchgrass would facilitate ruderal forbs, and thereby increase biomass of preferred deer forages and increase NCC. In a randomized complete block design, we assigned 2 treatments (intercropped switchgrass and a standard pine management control) to 4 replicates of 10‐ha experimental units in Kemper County, Mississippi during summers of 2011−2015. We detected 323 plant species. Intercropping switchgrass had little effect on plant biomass production, and did not affect white‐tailed deer NCC at a maintenance diet of 6% crude protein. Intercropping provided additional disturbance allowing high‐protein content ruderal plants to colonize, and temporarily increased (3 yr) deer NCC at the 14% crude protein diet considered necessary to support lactation. However, concomitant with a sharp increase in switchgrass biomass in the third year of the study, NCC dropped to levels similar to traditionally managed pine stands. Switchgrass intercropping is not a reliable means of increasing deer NCC as a management strategy but does not appear to reduce carrying capacity in the short‐term relative to standard intensive pine management. © 2017 The Wildlife Society.

Loman, Zachary G.↗
DOE OSTI2019

Community detection and unveiling of hierarchy in networks: a density-based clustering approach

Abstract The unveiling of communities within a network or graph, and the hierarchization of its members that results is of utmost importance in areas ranging from social to biochemical networks, from electronic circuits to cybersecurity. We present a statistical mechanics approach that uses a normalized Gaussian function which captures the impact of a node within its neighborhood and leads to a density-ranking of nodes by considering the distance between nodes as punishment. A hill-climbing procedure is applied to determine the density attractors and identify the unique parent (leader) of each member as well as the group leader. This organization of the nodes results in a tree-like network with multiple clusters, the community tree. The method is tested using synthetic networks generated by the LFR benchmarking algorithm for network sizes between 500 and 30,000 nodes and mixing parameter between 0.1 and 0.9 . Our results show a reasonable agreement with the LFR results for low to medium values of the mixing parameter and indicate a very mild dependence on the size of the network.

Felfli, Zineb (ORCID:0000000275294635)↗
DOE OSTI2014

Plant sterols in food: No consensus in guidelines

Highlights: • Plant sterols are used as food supplement to reduce serum cholesterol levels. • Reductions in serum cholesterol levels are achieved at the expense of increased plant sterol levels. • The potential atherogenicity of increased serum plant sterol levels is controversially debated. • This dispute is reflected by different guideline recommendations in regard to plant sterols. - Abstract: Plant sterols are supplemented in foods to reduce cardiovascular risk. Randomized controlled trials show 2 g of plant sterols a day reduce serum cholesterol by about 10%. This reduction in serum cholesterol levels is achieved at the expense of increased serum plant sterol levels. Findings in patients with phytosterolemia, in experimental studies and in clinical trials have lead to speculations that plant sterols might be atherogenic. In view of emerging safety issues the role of plant sterols in cardiovascular prevention has become controversial. This review reflects the ongoing controversial scientific debate and points out recent developments in guidelines of national and international societies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

[Bmim][TfO] ionic liquid-assisted oriented growth of Co{sub 3}O{sub 4} nanoworms

Graphical abstract: Display Omitted Highlights: ► First time, we have used [Bmim][TfO]IL for the synthesis of Co{sub 3}O{sub 4} nanoworms. ► IL assists to form oriented growth of cubic Co{sub 3}O{sub 4} nanoworms without intermediate. ► Cubic Co{sub 3}O{sub 4} nanoworms are in the range of 20 nm width and 100–200 nm length. ► IL and oxidizing agent have not altered the Co{sub 3}O{sub 4} structural characteristics. ► Co{sub 3}O{sub 4} nanoworms exhibit crystalline domain dependent weak ferromagnetism. -- Abstract: Monodispersed worm-like structure of Co{sub 3}O{sub 4} nanocrystals of 20 nm width and 100–200 nm length are prepared directly without any intermediate product by 1-n-butyl-3-methylimidazolium trifluoromethane sulfonate ionic liquid ([Bmim][TfO] IL) assisted precipitation method. The higher concentration of [Bmim][TfO] IL in the reaction medium leads to the formation of homogeneous nanoworms. The effect of synthesis temperature and the oxidizing agent (H{sub 2}O{sub 2}) on the Co{sub 3}O{sub 4} particle's morphology and their magnetic properties are discussed. Thermogravimetric analysis (TGA), powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM) analysis were used to characterize the Co{sub 3}O{sub 4} monodispersed nanoworms. The magnetic property of the spinel Co{sub 3}O{sub 4} nanoworms is highly dependent on crystalline domains and exhibits weak ferromagnetic behavior with a narrow hysteresis loop opening.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Enhanced temperature-stable dielectric properties in oxygen annealed 0.85(K0.5Na0.5)NbO3-0.15SrZrO3 ceramic

Highlights: • Prepared O{sub 2}-annealed KNN-15SZ could meet the EIA X8R specification. • Oxygen annealing resulted in different variation of T{sub m} of cores and shells. • Variation of T{sub m} related to decrease of oxygen vacancies and diffusion of KNN. • Enhanced dielectric temperature stability attributed to change of PNRs size. - Abstract: The structure, morphology and dielectric properties of the oxygen annealed (O{sub 2}-annealed) and untreated (as-prepared) 0.85(K{sub 0.5}Na{sub 0.5}) NbO{sub 3}-0·15SrZrO{sub 3} (KNN-15SZ) ceramics were investigated. The temperature dependence of dielectric permittivity shows two diffuse dielectric peaks associated with duplex core-shell structure, leading to relatively stable dielectric permittivity in a wide temperature range. Interestingly, the O{sub 2}-annealed sample with the operating temperature range of −104 °C–157 °C could meet the EIA X8R specification, which is superior to the as-prepared one (−98 °C–130 °C) for the EIA X7R specification. Furthermore, the dielectric contribution from cores and shells of both samples was divided by the Lorentz fitting. The relation between relaxation frequency and temperature of both samples obeyed the Vogel-Fulcher law. This finding could pave a possible way to modify dielectric temperature stability for multilayer ceramic chip capacitors applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Multiple N–H and C–H Hydrogen Atom Abstractions Through Coordination-Induced Bond Weakening at Fe-Amine Complexes

We report the use of the reported Fe-phthalocyanine complex, PcFe (1; Pc = 1,4,8,11,15,18,22,25-octaethoxy-phthalocyanine), to generate PcFe–amine complexes 1-(NH 3 ) 2 , 1-(MeNH 2 ) 2 , and 1-(Me 2 NH) 2 . Treatment of 1 or 1-(NH 3 ) 2 to an excess of the stable aryloxide radical, 2,4,6-tritert-butylphenoxyl radical ( t Bu ArO•), under NH 3 resulted in catalytic H atom abstraction (HAA) and C–N coupling to generate the product 4-amino-2,4,6-tritert-butylcyclohexa-2,5-dien-1-one (2) and t Bu ArOH. Exposing 1-(NH 3 ) 2 to an excess of the trityl (CPh 3 ) variant, 2,6-di-tert-butyl-4-tritylphenoxyl radical ( Tr ArO • ), under NH 3 did not lead to catalytic ammonia oxidation as previously reported in a related Ru-porphyrin complex. However, pronounced coordination-induced bond weakening of both α N–H and β C–H in the alkylamine congeners, 1-(MeNH 2 ) 2 and 1-(Me 2 NH) 2 , led to multiple HAA events yielding the unsaturated cyanide complex, 1-(MeNH 2 )(CN), and imine complex, 1-(MeN=CH 2 ) 2 , respectively. Subsequent C–N bond formation was also observed in the latter upon addition of a coordinating ligand. Detailed computational studies support an alternating mechanism involving sequential N–H and C–H HAA to generate these unsaturated products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Identifying the Role of Dynamic Surface Hydroxides in the Dehydrogenation of Ti-Doped NaAlH 4

Solid-state metal hydrides are prime candidates to replace compressed hydrogen for fuel cell vehicles due to their high volumetric capacities. Sodium aluminum hydride has long been studied as an archetype for higher-capacity metal hydrides, with improved reversibility demonstrated through the addition of titanium catalysts; however, atomistic mechanisms for surface processes, including hydrogen desorption, are still uncertain. Here in this paper, operando and ex situ measurements from a suite of diagnostic tools probing multiple length scales are combined with ab initio simulations to provide a detailed and unbiased view of the evolution of the surface chemistry during hydrogen release. In contrast to some previously proposed mechanisms, the titanium dopant does not directly facilitate desorption at the surface. Instead, oxidized surface species, even on well-protected NaAlH 4 samples, evolve during dehydrogenation to form surface hydroxides with differing levels of hydrogen saturation. Additionally, the presence of these oxidized species leads to considerably lower computed barriers for H 2 formation compared to pristine hydride surfaces, suggesting that oxygen may actively participate in hydrogen release, rather than merely inhibiting diffusion as is commonly presumed. These results demonstrate how close experiment–theory feedback can elucidate mechanistic understanding of complex metal hydride chemistry and potentially impactful roles of unavoidable surface impurities.

25 ENERGY STORAGE↗
DOE OSTI2019

Evaluation of integrin αvβ6 cystine knot PET tracers to detect cancer and idiopathic pulmonary fibrosis

Abstract Advances in precision molecular imaging promise to transform our ability to detect, diagnose and treat disease. Here, we describe the engineering and validation of a new cystine knot peptide (knottin) that selectively recognizes human integrin αvβ 6 with single-digit nanomolar affinity. We solve its 3D structure by NMR and x-ray crystallography and validate leads with 3 different radiolabels in pre-clinical models of cancer. We evaluate the lead tracer’s safety, biodistribution and pharmacokinetics in healthy human volunteers, and show its ability to detect multiple cancers (pancreatic, cervical and lung) in patients at two study locations. Additionally, we demonstrate that the knottin PET tracers can also detect fibrotic lung disease in idiopathic pulmonary fibrosis patients. Our results indicate that these cystine knot PET tracers may have potential utility in multiple disease states that are associated with upregulation of integrin α v β 6 .

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Superconductor-to-metal transition in overdoped cuprates

Abstract We present a theoretical framework for understanding the behavior of the normal and superconducting states of overdoped cuprate high temperature superconductors in the vicinity of the doping-tuned quantum superconductor-to-metal transition. The key ingredients on which we focus are d -wave pairing, a flat antinodal dispersion, and disorder. Even for homogeneous disorder, these lead to effectively granular superconducting correlations and a superconducting transition temperature determined in large part by the superfluid stiffness rather than the pairing scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Pulsar timing anomalies: a window into baryon number violation

Here, we investigate the influence of a specific class of slow Baryon Number Violation (BNV)—one that induces quasi-equilibrium evolution — on pulsar spin characteristics. This work reveals how BNV can potentially alter observable parameters, including spin-down rates, the second derivative of spin frequency, and braking indices of pulsars. Moreover, we demonstrate that BNV could lead to anomalies in pulsar timing, along with a wide array of braking indices, both positive and negative. In addition, we examine the possibility of pulsar spin-up due to BNV, which may result in a novel mechanism for the revival of “dead” pulsars. We conclude by assessing the sensitivity required for future pulsar timing efforts to detect such BNV effects, thus highlighting the potential for pulsars to serve as laboratories for testing fundamental physics.

cosmology↗
DOE OSTI2022

Physics makes the difference: Bayesian optimization and active learning via augmented Gaussian process

Abstract Both experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal experimental conditions and regions of interest in the image space or parameter space of computational models. The direct grid search of the parameter space tends to be extremely time-consuming, leading to the development of strategies balancing exploration of unknown parameter spaces and exploitation towards required performance metrics. However, classical Bayesian optimization (BO) strategies based on the Gaussian process (GP) do not readily allow for the incorporation of the known physical behaviors or past knowledge. Here we explore a hybrid optimization/exploration algorithm created by augmenting the standard GP with a structured probabilistic model of the expected system’s behavior. This approach balances the flexibility of the non-parametric GP approach with a rigid structure of physical knowledge encoded into the parametric model. The fully Bayesian treatment of the latter allows additional control over the optimization via the selection of priors for the model parameters. The method is demonstrated for a noisy version of a standard univariate test function used to evaluate optimization algorithms and further extended to physical lattice models. This methodology is expected to be universally suitable for injecting prior knowledge in the form of physical models and past data in the BO framework.

42 ENGINEERING↗