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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

SU-F-BRD-14: Dose Weighted Linear Energy Transfer Analysis of Critical Structures in Proton Therapy of Pediatric Brain Tumor Patients

Purpose: Dose weighted Linear Energy Transfer (LETd) analysis of critical structures may be useful in understanding the side effects of the proton therapy. The objective is to analyze the differences between LETd and dose distributions in brain tumor patients receiving double scattering proton therapy, to quantify LETd variation in critical organs, and to identify beam arrangements contributing to high LETd in critical organs. Methods: Monte Carlo simulations of 9 pediatric brain tumor patients were performed. The treatment plans were reconstructed with the TOPAS Monte Carlo code to calculate LETd and dose. The beam data were reconstructed proximal to the aperture of the double scattering nozzle. The dose and LETd to target and critical organs including brain stem, optic chiasm, lens, optic nerve, pituitary gland, and hypothalamus were computed for each beam. Results: Greater variability in LETd compared to dose was observed in the brainstem for patients with a variety of tumor types including 5 patients with tumors located in the posterior fossa. Approximately 20%–44% brainstem volume received LETd of 5kev/µm or greater from beams within gantry angles 180°±30° for 5 patients treated with a 3 beam arrangement. Critical organs received higher LETd when located in the vicinity of the beam distal edge. Conclusion: This study presents a novel strategy in the evaluation of the proton treatment impact on critical organs. While the dose to critical organs is confined below the required limits, the LETd may have significant variation. Critical organs in the vicinity of beam distal edge receive higher LETd and depended on beam arrangement, e.g. in posterior fossa tumor treatment, brainstem receive higher LETd from posterior-anterior beams. This study shows importance of the LETd analysis of the radiation impact on the critical organs in proton therapy and may be used to explain clinical imaging observations after therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

The Instability of Monolayer-Thick PbSe on VSe 2

Two-dimensional monolayers derived from 3D bulk structures remain a relatively unexplored class of materials because of the challenge of stabilizing non-epitaxial interfaces. Here, we report an unusual reconstruction during the deposition of precursors when targeting the synthesis of heterostructures with an odd number of PbSe monolayers. Multilayer elemental precursors of Pb|Se + V|Se were deposited to have correct number of atoms to form [(PbSe) 1+δ ] q (VSe 2 ) 1 where q is the number of PbSe monolayers in the heterostructure. Structural analysis of the self-assembled precursor via xray reflectivity, x-ray diffraction, and HAADF-STEM suggests three different behaviors upon deposition. Precursors with q 7 and even values of q have the targeted nanoarchitectures after deposition which are maintained as the products are selfassembled through a near diffusionless process. Significant lateral surface diffusion occurred during deposition of precursors with q = 1, 3, and 5 resulting in the precursor having a different nanoarchitecture than targeted. Additional perpendicular long range diffusion occurs during self-assembly of these precursors resulting in different final products than targeted. DFT calculations of PbSe blocks show that the odd numbered layers are less stable than even numbered layers, which suggests an energetic driving force for the observed rearrangement. This work highlights the importance of understanding the reaction mechanism when attempting to prepare 2D layers of constituents with bulk 3D structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Google/Makani Energy Kite Modeling (CRADA CRD-18-00569 Final Report)

In support of Makani’s energy kite development program, Makani engaged with NREL to develop, verify, and document a multiphysics engineering model of a megawatt-scale tethered energy kite (named KiteFAST). After the original development of KiteFAST was completed, Makani further engaged NREL to develop a software enhancement of KiteFAST to enable the dynamics modeling of an energy kite tethered to a floating offshore platform (named KiteFAST-OS). Before this project, the capability to model the aero-hydro-servo-elastic dynamics of an airborne wind energy (AWE) system with electricity generation on the flying device (fly gen) and crosswind flight operation did not exist. Such physics-based modeling capability is needed for loads analysis, structural design, and certification of energy kites. Throughout the project, an exclusive license kept KiteFAST and KiteFAST-OS available only to Makani, NREL, and its counterparts. With the ending of Makani, the KiteFAST and KiteFAST-OS software were merged into a single code base (named KiteFAST), the exclusive license was terminated, and the source code, documentation, and example models were released publicly.

17 WIND ENERGY↗
DOE OSTI2022

Pore space partition of metal-organic frameworks for gas storage and separation

Pore space partition (PSP) concept is a synthetic design concept and can also serve as a structure analysis method useful for next-step synthetic planning and execution. PSP provides an integrated chemistry-topology-focused tool to design new materials platforms. While PSP is no less effective for making large-pore materials, the growing importance of small-molecule gas storage and separation for green-energy applications provides impetus for developing small-pore materials for which the PSP strategy is uniquely suited. Currently, the best embodiment of the PSP concept is the partitioned-acs (pacs) platform in which both fine or coarse adjustments to the building blocks have sparked a transformation of a prototype framework into a huge and continuously expanding family of chemically robust materials with controllable pore metrics and functionalities suitable for tailored applications. The pacs compositional diversity results from the platform’s intrinsic multi-module nature, geometric flexibility and tolerance towards individual module variations, and mutual structure-directing effects among various modules, all of which combine to enable the molecular-level uniform co-assemblies of chemical components rarely seen together elsewhere. Here, in this contribution, we present an overview of different pore space engineering methods and how different MOF materials have contributed to important advances in chemical stability, industrial gas storage and gas separation. In particular, we will focus on synthetic assembly of the pacs system, highlighting the differences of pacs materials from other MOF platforms and advantages of pacs materials in enhancing various MOF properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Field-induced antiferroelectric to ferroelectric transitions in (Pb 1–x La x )(Zr 0.90 Ti 0.10 ) 1–x / 4 O 3 investigated by in situ X-ray diffraction

Phase transitions and field-induced preferred orientation in (Pb 1-x La x )(Zr 0.90 Ti 0.10 ) 1–x / 4 O 3 (PLZT x/90/10) ceramics upon electric field cycling using in situ X-ray diffraction were studied. The evolution of the {200} pc and {111} pc diffraction line profiles indicate that PLZT 4/90/10 and PLZT 3/90/10 compositions undergo an antiferroelectric (AFE)–ferroelectric (FE) phase switching. Both PLZT 4/90/10 and PLZT 3/90/10 exhibit irreversible preferred orientation after experiencing the field-induced AFE-to-FE phase switching. An electric field-induced structure develops in both compositions which has a reversible character during the field decreasing in PLZT 4/90/10 and an irreversible character in PLZT 3/90/10. In addition, structural analysis of pre-poled PLZT 3/90/10 ceramics show that it is possible to induce consecutive FE-to-AFE and AFE-to-FE transitions when fields of reversed polarity are applied in sequence. The field range required to induce the AFE phase is broad, and the phase transition is kinetically slow. In conclusion, this kind of transition has rarely been reported before.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Generation and Characterization of an IgG4 Monomeric Fc Platform

The immunoglobulin Fc region is a homodimer consisted of two sets of CH2 and CH3 domains and has been exploited to generate two-arm protein fusions with high expression yields, simplified purification processes and extended serum half-life. However, attempts to generate one-arm fusion proteins with monomeric Fc, with one set of CH2 and CH3 domains, are often plagued with challenges such as weakened binding to FcRn or partial monomer formation. Here, we demonstrate the generation of a stable IgG4 Fc monomer with a unique combination of mutations at the CH3-CH3 interface using rational design combined with in vitro evolution methodologies. In addition to size-exclusion chromatography and analytical ultracentrifugation, we used multi-angle light scattering (MALS) to show that the engineered Fc monomer exhibits excellent monodispersity. Furthermore, crystal structure analysis (PDB ID: 5HVW) reveals monomeric properties supported by disrupted interactions at the CH3-CH3 interface. Monomeric Fc fusions with Fab or scFv achieved FcRn binding and serum half-life comparable to wildtype IgG. These results demonstrate that this monomeric IgG4 Fc is a promising therapeutic platform to extend the serum half-life of proteins in a monovalent format.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Anisotropy of the magnetic and transport properties of EuZn 2 As 2

Several recent studies have shown that the anisotropy in the magnetic structure of EuCd 2 As 2 plays a significant role in stabilizing the Weyl nodes. Therefore, to investigate the relationship between magnetic anisotropy and Weyl physics, we present a comparative study between EuZn 2 As 2 and EuCd 2 As 2 that are isostructural but with different magnetic anisotropy. We performed structural analysis, electronic transport, and magnetization experiments on millimeter-sized single crystals of EuZn 2 As 2 , and compared the results to those of EuCd 2 As 2 . By combining the first principle calculations and neutron diffraction experiment, we identify the magnetic ground state of EuZn 2 As 2 as A-type antiferromagnetic order with a transition temperature (T_N = 19.6 K) twice that of EuCd 2 As 2 . Like EuCd 2 As 2 , the negative magnetoresistance of EuZn 2 As 2 is observed after suppressing the resistivity peak at T_N with increasing fields. However, the anisotropy in both transport and magnetization are much reduced in EuZn 2 As 2 . The difference could be ascribed to the weaker spin-orbit coupling, more localized d orbitals, and a larger contribution from the Eu s orbitals in the zinc compound, as suggested by the electronic band calculations. The same band structure effect could be also responsible for the observation of a smaller nonlinear anomalous Hall effect in EuZn 2 As 2 compared to EuCd 2 As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Cation distribution in CuFe{sub 2}O{sub 4} nanoparticles: Effects of Ni doping on magnetic properties

The Cu{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} nanoparticles (with x = 0, 0.3, 0.5, 0.7, and 1) were synthesized by using spray co-precipitation method at annealing temperature T{sub a} = 900 °C in air for 5 h. The crystal structure, microstructure, oxidation state, and magnetic properties of the samples were characterized by using X-ray diffraction, synchrotron X-ray diffraction, scanning electron microscopy, X-ray absorption spectroscopy, and vibrating sample magnetometer. It was shown that all the samples have cubic structure. Lattice constant and grain size decrease, while the Curie temperature T{sub C} increases with increasing of Ni{sup 2+} content. A small amount of Fe{sup 2+} was found in all the samples. Cation distribution was determined by using a combination of magnetization measurements, extended X-ray absorption fine structure analysis, and Rietveld refinement from synchrotron X-ray diffraction data. It was indicated that Ni{sup 2+} ions occupy in octahedral site only, while Cu{sup 2+} ions distribute in both tetrahedral and octahedral sites. The variation of magnetic parameters is discussed based on Ni{sup 2+} concentration, grain size, the cation distribution, surface effect, and the presence of Fe{sup 2+} ion in the samples.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Method to Regioselectively Iodine-Tag Free-Phenolic Aromatic End-Groups in Lignin for 1 H– 13 C-HSQC NMR Analysis

Phenolic end-groups on lignin molecules are vital sites for continued lignification, their influence over lignin molecular properties, their ability to enhance lignin degradation, and their potential for derivatization to produce lignin materials. Here we use iodination to regioselectively tag, and HSQC-NMR to monitor, guaiacyl phenolic aromatic end-groups in lignins. Using dimeric lignin models, iodination at the 5-position of the phenolic ring was shown to be clean, and almost quantitative. Additionally, the 6-position C/H correlation peak shifted downfield in both carbon and proton dimensions in HSQC spectra. As phenolic aromatic rings could be selectively iodinated, and as their C6/H6 aromatic signals appear in a clear region of HSQC NMR spectra (different from the original position), we would have a new method for tagging and analyzing such phenolic aromatic rings in lignins if the method could be applied to the polymer. The new tagging approach was therefore applied to a synthetic guaiacyl lignin polymer (DHP) and a milled wood lignin (MWL) isolated from Japanese cedar ( Cryptomeria japonica ). The derivatization proceeded directly in the NMR tube, without needing isolation or purification, from which HSQC-NMR revealed that the diagnostic C6/H6 correlations matched one from the dimeric model compound. This phenolic unit tagging method adds a useful method to the lignin structural analysis toolbox, helping to gain a better understanding of lignin’s phenolic end-units.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

On the importance of FIB-SEM specific segmentation algorithms for porous media

A new algorithmic approach to segmentation of highly porous three dimensional image data gained by focused ion beam tomography is described which extends the key-principle of local threshold backpropagation described in Salzer et al. (2012). The technique of focused ion beam tomography has shown to be capable of imaging the microstructure of functional materials. In order to perform a quantitative analysis on the corresponding microstructure a segmentation task needs to be performed. However, algorithmic segmentation of images obtained with focused ion beam tomography is a challenging problem for highly porous materials if filling the pore phase, e.g. with epoxy resin, is difficult. The gray intensities of individual voxels are not sufficient to determine the phase represented by them and usual thresholding methods are not applicable. We thus propose a new approach to segmentation that pays respect to the specifics of the imaging process of focused ion beam tomography. As an application of our approach, the segmentation of three dimensional images for a cathode material used in polymer electrolyte membrane fuel cells is discussed. We show that our approach preserves significantly more of the original nanostructure than a thresholding approach. - Highlights: • We describe a new approach to the segmentation of FIB-SEM images of porous media. • The first and last occurrences of structures are detected by analysing the z-profiles. • The algorithm is validated by comparing it to a manual segmentation. • The new approach shows significantly less artifacts than a thresholding approach. • A structural analysis also shows improved results for the obtained microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving Cost and Efficiency of the Scalable Solid Oxide Fuel Cells Power System

The objective of this project was to design and develop a 20kW range small-scale solid oxide fuel cells (SOFC) power system for applications such as data centers and commercial buildings. The original plan included a 5,000 hours demonstration and a Techno-Economic Analysis (TEA) which were dropped as part of project termination. The original project plan was to use a stack with a cross-flow cell design which had previously been tested for 500 hours at a community college in Malta, NY. However, it was decided to move to the advanced R-SOFC co-flow cell developed under Department of Energy Award DE-FE0031971. The advanced cell design has the advantage of a larger active area for the same manufacturing footprint which results in fewer required cells for the same stack power, hence a higher volumetric power density (kW/L) and lower cost per kW than the original cross-flow cell design. A full SOFC system Simulink model was developed and calibrated with testing data from a fuel cell stack and BOP (balance of plant) components. The simulation results from the calibrated model showed an acceptable match with the experimental data. A structural analysis conducted for various load scenarios indicated no high stress areas for all spatial directions. Major electrical system components were acquired, built and successfully tested. System sensors were verified and validated against controls. Safety checks, a diagnostic check, PID tuning, and control software commissioning tasks were also conducted. The power electronics prototype was delivered and trial testing completed. Balance of Plant component testing and simulation work was conducted to characterize Reformer-Heat Exchanger heat transfer and backpressure and reformer catalyst methane conversion and product selectivity. Simulations were conducted to design the Anode and Cathode fluid passages and size the air-air and fuel-fuel heat exchangers. A Burner operation map was created from test data and the Anode Gas Recirculation blower was tested to evaluate its durability. The SOFC system used a horizontal style design where components sit directly on a casting with a direct connection to the skid. This design has efficient packaging and a small footprint with approximate dimensions of 750 mm x 700 mm x 1700 mm. An SOFC system was built and successfully tested at the Malta, NY facility The system for over 500 hours under load of which over 300 hours was at full load of 20 kW.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

Stages of Mechanical Alloying in Systems with Different Solubility Cu–Zn and Au–Co in the Case of Cold and Low-Temperature Deformation by Torsion Under Pressure

Methods of X-ray structural analysis and durometry, as well as electron microscopy were used to identify the stages of mechanical alloying in the case of torsion under high quasi-hydrostatic pressure on Bridgman anvils in the Cu–Zn and Au–Co systems that have different mutual solubility and enthalpy of mixing. It was established that decrease in temperature of mechanical alloying from room temperature (cold deformation) to the boiling temperature of liquid nitrogen (80 К, low-temperature deformation) has a considerable impact on mechanical alloying at different processing stages and on characteristics of an alloy synthesized by deformation. In the Cu–Zn system, when the ratio of powder components corresponds to the solid solution of α-brass in equilibrium state, as deformation increased, one observed consecutive change of evolution stages of the powder mix to the state of copper-based solid solution. At the same time, when processing temperature decreases, larger deformation is required to achieve analogous structural changes. In the Au–Co system characterized by absence of solubility at room and lower temperatures, one also observes the stages of powder mix evolution with the increase in deformation. However, complete dissolution occurs in the case of processing at 80 К, while larger deformation is required in the case of increase in mechanical alloying temperature. The paper examines possible mechanisms of solid solution formation in the system of components that are mutually insoluble under equilibrium conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites

The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Negative thermal expansion and the role of hybridization in perovskite-type PbTiO 3 -Bi(Cu 0.5 Ti 0.5) O 3

PbTiO 3 -BiMeO 3 ferroelectrics have attracted much attention due to not only their extremely large polarization and piezoelectricity but also their controllable thermal expansion. In this study, we present a new binary system of (1 - x)PbTiO 3 -xBi(Cu 0.5 Ti 0.5 )O 3 possessing large tetragonality and enhanced spontaneous polarization. Interestingly, a combination of near zero thermal expansion and negative thermal expansion over a temperature range of RT to T C (~550 °C) has been observed in tetragonal 0.85PbTiO 3 -0.15Bi(Cu 0.5 Ti 0.5 )O 3 . The comprehensive structure analysis addressed that the abnormal thermal expansion is coupled to the spontaneous volume ferroelectrostriction. Moreover, the chemical bonding investigation by a maximum entropy method further attests that the covalent hybridization of Pb/Bi–O bonds plays a vital role in the improved ferroelectricity and interacts with thermal vibration to dominate the crossover from positive to negative thermal expansion. fINALLY, The present studies would give direct evidence to verify the theoretical calculations and could be extended to reveal the nature of thermal expansion in ferroelectrics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Engineering the microstructure and magnetism of La{sub 2}CoMnO{sub 6−δ} thin films by tailoring oxygen stoichiometry

We report on the magnetic and structural properties of ferromagnetic-insulating La{sub 2}CoMnO{sub 6−δ} thin films grown on top of (001) SrTiO{sub 3} substrates by means of RF sputtering technique. Careful structural analysis, by using synchrotron X-ray diffraction, allows identifying two different crystallographic orientations that are closely related to oxygen stoichiometry and to the features (coercive fields and remanence) of the hysteresis loops. Both Curie temperature and magnetic hysteresis turn out to be dependent on the oxygen stoichiometry. In situ annealing conditions allow tailoring the oxygen content of the films, therefore controlling their microstructure and magnetic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

First-Principles Calculations on the Wettability of Li Atoms on the (111) Surfaces of W and Mo Substrates

Comprehension over the interactions between lithium (Li) atoms and tungsten (W) or molybdenum (Mo) are crucial to improve the wettability of the flowing liquid Li, a candidate plasma facing material in fusion devices, on the surfaces of supported substrate metals. In this work, we utilize first-principles density- functional theory calculations to figure out the adsorption and diffusion properties of Li atoms and clusters on the (111) surfaces of W and Mo. It is found that single Li atom in the fcc-hollow site is the most favored configuration. For the multiple Li atoms adsorption on the substrates, the planar construction is more stable than the stacking one. The electronic structure analysis shows that the lateral interaction between Li atoms is very weak and the binding between Li atom and the substrates is strong; therefore, it can be inferred that the liquid Li is “wetting” intrinsically on the surfaces of the W and Mo substrates. We also investigate the effect of defects (vacancy, H, C, and O) and find that the preexisted vacancy in the substrates has little effect on the wettability; however, the impurities (especially O atom) will hinder the movement of Li atoms on the metal substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Photoluminescence and energy transfer process in Gd{sub 2}O{sub 3}:Eu{sup 3+}, Tb{sup 3+}

Variation in photoluminescence (PL) properties of Eu{sup 3+} and Tb{sup 3+} as a function of co-dopant (Tb{sup 3+}) concentration are studied for Gd{sub 2-x-y}O{sub 3}: Eu{sup 3+}{sub x} Tb{sup 3+}{sub y} (x = 0.02, y = 0.01, 0.03, 0.05). The crystal structure analysis is carried out by X-ray Diffraction (XRD). Absence of addition peaks corresponding europium or terbium phase confirms the phase purity. Diffuse reflectance spectroscopy (DRS) reveals the absorption peaks corresponding to host matrix, Eu{sup 3+} and Tb{sup 3+}. The bandgap calculated from Kubelka – Munk function is also reported. PL spectra are recorded at the excitation wavelength of 307 nm and the emission peak corresponding to Eu{sup 3+} confirms the energy transfer from Tb{sup 3+} to Eu{sup 3+}. The agglomeration of particles acts as quenching centres for energy transfer at higher concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Composition and grain size effects on the structural and mechanical properties of CuZr nanoglasses

Nanoglasses (NGs), metallic glasses (MGs) with a nanoscale grain structure, have the potential to considerably increase the ductility of traditional MGs while retaining their outstanding mechanical properties. We investigated the effects of composition on the structural and mechanical properties of CuZr NG films with grain sizes between 3 to 15 nm using molecular dynamics simulations. Results indicate a transition from localized shear banding to homogeneous superplastic flow with decreasing grain size, although the critical average grain size depends on composition: 5 nm for Cu{sub 36}Zr{sub 64} and 3 nm for Cu{sub 64}Zr{sub 36}. The flow stress of the superplastic NG at different compositions follows the trend of the yield stress of the parent MG, i.e., Cu{sub 36}Zr{sub 64} yield/flow stress: 2.54 GPa/1.29 GPa and Cu{sub 64}Zr{sub 36} yield/flow stress: 3.57 GPa /1.58 GPa. Structural analysis indicates that the differences in mechanical behavior as a function of composition are rooted at the distinct statistics of prominent atomic Voronoi polyhedra. The mechanical behavior of NGs is also affected by the grain boundary thickness and the fraction of atoms at interfaces for a given average grain size. The results suggest that the composition dependence of the mechanical behavior of NGs follows that of their parent MGs, e.g., a stronger MG will generate a stronger NG, while the intrinsic tendency for homogeneous deformation occurring at small grain size is not affected by composition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗