SEARCH · Search NASA

Results for “Precursor analysis”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 847 records · Page 47

All sources NASA NTRS DOE OSTI

DOE OSTI2024

teemi: An open-source literate programming approach for iterative design-build-test-learn cycles in bioengineering

Synthetic biology dictates the data-driven engineering of biocatalysis, cellular functions, and organism behavior. Integral to synthetic biology is the aspiration to efficiently find, access, interoperate, and reuse high-quality data on genotype-phenotype relationships of native and engineered biosystems under FAIR principles, and from this facilitate forward-engineering strategies. However, biology is complex at the regulatory level, and noisy at the operational level, thus necessitating systematic and diligent data handling at all levels of the design, build, and test phases in order to maximize learning in the iterative design-build-test-learn engineering cycle. To enable user-friendly simulation, organization, and guidance for the engineering of biosystems, we have developed an open-source python-based computer-aided design and analysis platform operating under a literate programming user-interface hosted on Github. The platform is called teemi and is fully compliant with FAIR principles. In this study we apply teemi for i) designing and simulating bioengineering, ii) integrating and analyzing multivariate datasets, and iii) machine-learning for predictive engineering of metabolic pathway designs for production of a key precursor to medicinal alkaloids in yeast. The teemi platform is publicly available at PyPi and GitHub.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Analysis of Real-World Preignition Data Using Neural Networks

Increasing adoption of downsized, boosted, spark-ignition engines has improved vehicle fuel economy, and continued improvement is desirable to reduce carbon emissions in the near-term. However, this strategy is limited by damaging preignition events which can cause hardware failure. Research to date has shed light on various contributing factors related to fuel and lubricant properties as well as calibration strategies, but the causal factors behind an individual preignition cycle remain elusive. If actionable precursors could be identified, mitigation through active control strategies would be possible. This paper uses artificial neural networks to search for identifiable precursors in the cylinder pressure data from a large real-world data set containing many preignition cycles. It is found that while follow-up preignition cycles in clusters can be readily predicted, the initial preignition cycle is not predictable based on features of the cylinder pressure. Further, this indicates that the alternating pattern of preignition cycles within clusters is influenced by the thermodynamic state as reflected in the pressure, but that the trigger for the initial preignition cycle is not thermodynamic in nature, but more likely tied to a critical threshold in the chemistry of the fuel/lubricant mixture in the upper crevice or other factors related to the presence of an ignition source.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2014

Method and system for real-time analysis of biosensor data

A method of biosensor-based detection of toxins includes the steps of providing a fluid to be analyzed having a plurality of photosynthetic organisms therein, wherein chemical, biological or radiological agents alter a nominal photosynthetic activity of the photosynthetic organisms. At a first time a measured photosynthetic activity curve is obtained from the photosynthetic organisms. The measured curve is automatically compared to a reference photosynthetic activity curve to determine differences therebetween. The presence of the chemical, biological or radiological agents, or precursors thereof, are then identified if present in the fluid using the differences.

47 OTHER INSTRUMENTATION↗

DOE OSTI2014

A dynamically collapsing core and a precursor of a core in a filament supported by turbulent and magnetic pressures

To study physical properties of the natal filament gas around the cloud core harboring an exceptionally young low-mass protostar GF 9-2, we carried out J = 1-0 line observations of {sup 12}CO, {sup 13}CO, and C{sup 18}O molecules using the Nobeyama 45 m telescope. The mapping area covers ∼ one-fifth of the whole filament. Our {sup 13}CO and C{sup 18}O maps clearly demonstrate that the core formed at the local density maxima of the filament, and the internal motions of the filament gas are totally governed by turbulence with Mach number of ∼2. We estimated the scale height of the filament to be H = 0.3-0.7 pc, yielding the central density of n {sub c} = 800-4200 cm{sup –3}. Our analysis adopting an isothermal cylinder model shows that the filament is supported by the turbulent and magnetic pressures against the radial and axial collapse due to self-gravity. Since both the dissipation timescales of the turbulence and the transverse magnetic fields can be comparable to the free-fall time of the filament gas of 10{sup 6} yr, we conclude that the local decay of the supersonic turbulence and magnetic fields made the filament gas locally unstable, hence making the core collapse. Furthermore, we newly detected a gas condensation with velocity width enhancement to ∼0.3 pc southwest of the GF 9-2 core. The condensation has a radius of ∼0.15 pc and an LTE mass of ∼5 M {sub ☉}. Its internal motion is turbulent with Mach number of ∼3, suggesting a gravitationally unbound state. Considering the uncertainties in our estimates, however, we propose that the condensation is a precursor of a cloud core, which would have been produced by the collision of the two gas components identified in the filament.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

Microstructural, electrical and optical properties of indium tin oxide (ITO) nanoparticles synthesized by co-precipitation method

Highlights: Black-Right-Pointing-Pointer The grain size of the ITO is decreased from 28.7 to 9.0 nm by increasing Sn dopant. Black-Right-Pointing-Pointer The strain values increased with the incorporation of Sn in In{sub 2}O{sub 3} host lattice. Black-Right-Pointing-Pointer The lower resistivity of 4.9 {Omega} cm is obtained for 10 at.% Sn doped ITO. Black-Right-Pointing-Pointer The band gap varies from 3.62 to 3.89 eV with dopant concentration of Sn. -- Abstract: In the present study, the synthesis of Tin doped indium oxide (ITO) nanopowder at different compositions (In/Sn = 0, 5, 10, 15 at %) was carried out by co-precipitation method. The decomposition of precipitated indium tin acetylacetonate precursor to form In{sub 2}O{sub 3}-SnO{sub 2} (Sn{sub 1-x}In{sub x}O{sub 2}) at 400 Degree-Sign C was confirmed by the thermal and FTIR studies. The changes in strain and grain size of the synthesized particle with respect to dopant concentration were determined from the X-ray diffraction (XRD) analysis. Transmission electron microscopy (TEM) images support to confirm the grain size. The optical properties on ITO nanoparticles were analyzed with UV-visible spectroscopy, and band gap was found to vary from 3.62 to 3.89 eV with Sn dopant concentration. This variation was ascribed to the quantum confinement effect.

36 MATERIALS SCIENCE↗

DOE OSTI2013

An efficient synthesis of graphenated carbon nanotubes over the tailored mesoporous molecular sieves by chemical vapor deposition

Highlights: ► Tailored 3D cubic Ni/KIT-6 with large pores was synthesized successfully. ► The new hybrid g-CNTs in large scale were synthesized using Ni/KIT-6 by CVD method. ► The use of mesoporous material by CVD method would be an ideal choice to prepare g-CNTs at reasonable cost. ► This type of g-CNTs might be a new avenue for nano-electronic applications. - Abstract: The new hybrid of graphenated carbon nanotubes (g-CNTs) was superior to either CNTs or graphene. Mesoporous 3D cubic Ni/KIT-6 were synthesized hydrothermally through organic template route and then were used as catalytic template for the production of g-CNTs using acetylene as a carbon precursor by chemical vapor deposition (CVD) method. The deposited new hybrid carbon materials were purified and analyzed by various physico-chemical techniques such as XRD, TGA, SEM, TEM and Raman spectroscopy techniques. The graphitization of CNTs was confirmed by TGA and HRTEM studies. Thermal stability, surface morphology, and structural morphology of these materials were revealed by TGA, SEM and TEM analysis, respectively. Moreover, the tailored mesoporous Ni/KIT-6 molecular sieves were found to possess better quality and massive quantity of g-CNTs produced compared to other catalytic template route.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Surface Decoration of Platinum Catalysts by ZrO 2– x Nanoclusters for Durable Fuel Cell Applications

Improving the activity and durability of carbon-supported platinum catalysts for the oxygen-reduction reaction (ORR) in acidic electrolytes is crucial to reducing the high overpotentials and power loss over time in proton-exchange membrane fuel cells (PEMFCs). We found that platinum nanoparticle catalyst deposited on an engineered carbon support in the presence of zirconium enabled higher ORR activity and 25% better retention in electrochemically active surface area (ECSA), thereby improving durability. The use of zirconium precursor in the carbon synthesis process led to the formation of atomically dispersed Zr and ZrO 2 nanoparticles on the support. Upon Pt deposition and subsequent heat treatment, the ZrO 2 particles preferentially rearranged on and around the platinum nanoparticles in a chemically reduced form as zirconium suboxide (ZrO 2-x ) surface-decorated nanoclusters, which mitigated Pt nanoparticle coarsening. Finally, analysis of the here-to-fore unknown catalyst structure as well as its performance and durability in a PEM fuel cell membrane electrode assembly (MEA) is discussed.

25 ENERGY STORAGE↗

DOE OSTI2026

Temperature‐Dependent Crystallization in Two‐Step Perovskite Deposition Revealed by In Situ GIWAXS and Machine Learning‐Guided Analysis

The performance and stability of perovskite solar cells are strongly governed by the crystallization behavior of their active layer. In two-step sequential deposition, early-stage film formation plays a decisive role in determining final phase purity and device quality. Guided by a data-driven analysis of nearly 39 000 devices in the FAIR perovskite database, we identified solvent-mediated quenching and thermal processing as key variables affecting power conversion efficiency (PCE), particularly in two-step fabrication. Here, to investigate these effects in real time, we designed and implemented a custom-built, temperature-controlled spin-coating system, enabling precise thermal modulation during precursor deposition. Using this platform, we performed in situ GIWAXS measurements to study the crystallization dynamics of FA 0.5 MA 0.5 PbI 3 films over a temperature range of 30°C–90°C. Our results reveal a non-monotonic relationship between spin-coating temperature and α-phase formation, governed by the interplay between precursor interdiffusion, PbI 2 crystallinity, and δ-phase suppression. The custom thermal control enabled us to isolate and quantify these competing effects during the earliest stages of film formation, providing mechanistic insight into how spin-coating temperature governs both phase purity and kinetic pathways in two-step perovskite systems. Temperature-dependent SEM and photovoltaic device measurements further demonstrate that early-stage crystallization pathways directly translate into differences in morphology, charge-transport continuity, and device performance. These findings inform targeted strategies for optimizing deposition protocols to balance rapid nucleation, phase stability, and device performance.

Saadawy, Ahmed [King Fahd University of Petroleum ↗

DOE OSTI2024

Transition in ICF Capsule Implosions

Longstanding design and reproducibility challenges in inertial confinement fusion (ICF) capsule implosion experiments involve recognizing the need for appropriately characterized and modeled three-dimensional initial conditions and high-fidelity simulation capabilities to predict transitional flow approaching turbulence, material mixing characteristics, and late-time quantities of interest—e.g., fusion yield. We build on previous coarse graining simulations of the indirect-drive national ignition facility (NIF) cryogenic capsule N170601 experiment-a precursor of N221205 which resulted in net energy gain. We apply effectively combined initialization aspects and multiphysics coupling in conjunction with newly available hydrodynamics simulation methods, including directional unsplit algorithms and low Mach-number correction-key advances enabling high fidelity coarse grained simulations of radiation-hydrodynamics driven transition. Our presentation includes discussion of the capsule initialization and implosion dynamics, analysis of the vorticity production budget, transition signatures, quantities of interest—late-time ion temperature and fusion-neutron yield, numerical uncertainty quantification, and comparisons with NIF data.

42 ENGINEERING↗

DOE OSTI2011

Synthesis and thermal stability of W-doped VO{sub 2} nanocrystals

Highlights: {yields} The VO{sub 2} nanocrystals with a nearly spherical morphology with size ranging from 50 to 100 nm were synthesized by using V{sub 2}O{sub 5} and oxalic acid as precursors via a thermolysis method. {yields} The W dopant is in the W{sup 6+} form, and there is a small amount of V{sup 3+} in the VO{sub 2} nanocrystals. VO{sub 2} (R) nanocrystals with phase transition temperature at room temperature were obtained with 2.5 at% W-doing. {yields} A high stability upon heating-cooling cycles was observed with respect to MIT temperature, peak temperature and latent heat of the phase transition due to both the size effect and the existence of V{sup 3+} in the VO{sub 2} nanocrystals. -- Abstract: Pure and W-doped vanadium dioxide nanocrystals have been synthesized by using V{sub 2}O{sub 5} and oxalic acid as precursors via a thermolysis method. The VO{sub 2} nanocrystals have a nearly spherical morphology with size ranging from 50 to 100 nm. The metal-insulator transition (MIT) temperature of the nanocrystals decreases with increasing W-doping content. The successive heat-induced fatigue character of the MIT in W-doped VO{sub 2} nanocrystals was investigated by DSC analysis together with structural study, and a high stability upon heating-cooling cycles was found with respect to MIT temperature, peak temperature and latent heat of the phase transition.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Measurement of O and Ti atom displacements in TiO 2 during flash sintering experiments

In-situ flash experiments on rutile TiO 2 were performed at the synchrotron at the Brookhaven National Laboratory. Pair distribution function analysis of total X-ray scattering measurements yielded mean-square atomic displacements of oxygen and titanium atoms during the progression of the 3 stages of flash. The displacements are measured to be far greater for oxygen atoms than for titanium atoms. Thus, these large displacements may signal an “elastic softening” of the lattice, which, recently, has been predicted as a precursor to the onset of flash.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Nucleation and growth of molybdenum disulfide grown by thermal atomic layer deposition on metal oxides

To enable greater control over thermal atomic layer deposition (ALD) of molybdenum disulfide (MoS 2 ), here we report studies of the reactions of molybdenum hexafluoride (MoF 6 ) and hydrogen sulfide (H 2 S) with metal oxide substrates from nucleation to few-layer films. In situ quartz crystal microbalance experiments performed at 150, 200, and 250 °C revealed temperature-dependent nucleation behavior of the MoF 6 precursor, which is attributed to variations in surface hydroxyl concentration with temperature. In situ Fourier transform infrared spectroscopy coupled with ex situ x-ray photoelectron spectroscopy (XPS) indicated the presence of molybdenum oxide and molybdenum oxyfluoride species during nucleation. Density functional theory calculations additionally support the formation of these species as well as predicted metal oxide to fluoride conversion. Residual gas analysis revealed reaction by-products, and the combined experimental and computational results provided insights into proposed nucleation surface reactions. With additional ALD cycles, Fourier transform infrared spectroscopy indicated steady film growth after ~13 cycles at 200 °C. XPS revealed that higher deposition temperatures resulted in a higher fraction of MoS 2 within the films. Deposition temperature was found to play an important role in film morphology with amorphous films obtained at 200 °C and below, while layered films with vertical platelets were observed at 250 °C. Finally, these results provide an improved understanding of MoS 2 nucleation, which can guide surface preparation for the deposition of few-layer films and advance MoS 2 toward integration into device manufacturing.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Development of the local and average structure of a V-Mo-Nb oxide catalyst with Mo 5 O 14 -like structure during synthesis from nanostructured precursors

A combination of X-ray and neutron PDF measurements with powder diffraction and EXAFS data was used to determine the structures of a V-Mo-Nb-oxide catalyst and its poorly crystallized precursors that exhibit the strongest catalytic activities. The crystalline material belongs to space group P-4 2 1 m, a = 22.8, c = 4.002, and is build up of pentagonal MeO 7 bipyramids surrounded by edge sharing Me-octahedrons (Me = Mo, V, Nb). In the average structure all MeO 7 units are at the same z-level, while the local structure analysis shows systematic shifts along [001]. Samples synthesized at 300 °C and 400 °C exhibit a nanostructure, whose local structure predates the final crystalline structure. Initial nanoparticles are spherical and grow predominantly along the c-axis. The successful analysis required a reverse analysis that took the crystalline material as starting model for the samples synthesized at lower temperatures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Creating multifunctional synthetic lichen platforms for sustainable biosynthesis of biofuel precursors

In this project, we were creating a sustainable platform for biofuel production, utilizing carbon-fixing autotrophs to supply oxygen and organic substrates to heterotrophic partners, which in turn produce carbon dioxide to feed the autotrophs. This symbiotic lichen community could lower the input cost, optimize metabolic exchanges and improve the generation of biofuel precursors through multi-omics driven genetic engineering. The cyanobacteria Synechococcus elongatus (S. elongatus) was used as the primary autotroph to provide oxygen and organic substrates, especially sucrose, to a co-culture system. The strain with overexpression of sucrose transporter cscB demonstrated a significant increase in sucrose production under salt stress as what we expected. We also implemented 13C metabolic flux analysis on the sucrose secreting strain S. elongatus cscB-NaCl. Next, transporters proteins like glutamate exporter mscCG from Corynebacterium glutamicum was overexpressed in S. elongatus to improve metabolite exchange. We provided sucrose and glutamate to filamentous fungi to enable their growth and production of biochemicals using substrates from the cyanobacterium. Two fungi ( Aspergillus nidulans and Aspergillus niger ) and two yeast strains ( Rhodotorula toruloides and Lipomyces starkeyi ) served as heterotrophs in this system. They were co-cultured with S.elongatus under different pH condition, and growth on different carbon source to understand the symbiotic system and optimize the parameters for production. The two fungi strained grew much better at pH 7, 8 and 9 with Yeast Nitrogen Base (YNB ) supplementation. Two yeast strains grew well on pH 7 and 8 with YNB supplementation. All four species achieved the highest biomass level when utilizing sucrose as the main carbon sources, which demonstrates a great pairing with S.elongatus . In addition to investigate the metabolite exchange and growth condition of the co-culture system, we incorporated an Aspergillus strain expressing three genes (PAND, BAPAT and HPDH). Expression of these three genes enabled production of 3-hydroxypropionic acid (3HP) with a titer of 3-6 g/L regardless of pH and other nutrient conditions. Moreover, we developed a computational model with different heterotrophic fungi symbiosing with S.elongatus to evaluate the exchange of hundreds of metabolites. The accuracy and sensitivity had been optimized by high-throughput phenotyping assays. This project demonstrated ways to enhance a synthetic lichen platform’s efficiency and scalability to create a robust system for sustainable bioproduct synthesis. The project has enabled us to explore the technological and commercial potential of sustainable lichen co-culture. The project has also trained the next generation of scientists to address sustainability, carbon fixation, and design solutions to contemporary global challenges. The lichen platform represented a novel approach to sustainably producing bioproducts with a reduced carbon footprint and lower costs.

09 BIOMASS FUELS↗

DOE OSTI2024

Creating multifunctional synthetic lichen platforms for sustainable biosynthesis of biofuel precursors

Betenbaugh, Michael↗

DOE OSTI2021

Nitrene Photochemistry of Manganese N ‐Haloamides**

Abstract Manganese complexes supported by macrocyclic tetrapyrrole ligands represent an important platform for nitrene transfer catalysis and have been applied to both C−H amination and olefin aziridination catalysis. The reactivity of the transient high‐valent Mn nitrenoids that mediate these processes renders characterization of these species challenging. Here we report the synthesis and nitrene transfer photochemistry of a family of Mn III N ‐haloamide complexes. The S= 2 N ‐haloamide complexes are characterized by 1 H NMR, UV‐vis, IR, high‐frequency and ‐field EPR (HFEPR) spectroscopies, and single‐crystal X‐ray diffraction. Photolysis of these complexes results in the formal transfer of a nitrene equivalent to both C−H bonds, such as the α‐C−H bonds of tetrahydrofuran, and olefinic substrates, such as styrene, to afford aminated and aziridinated products, respectively. Low‐temperature spectroscopy and analysis of kinetic isotope effects for C−H amination indicate halogen‐dependent photoreactivity: Photolysis of N ‐chloroamides proceeds via initial cleavage of the Mn−N bond to generate Mn II and amidyl radical intermediates; in contrast, photolysis of N ‐iodoamides proceeds via N−I cleavage to generate a Mn IV nitrenoid (i.e., {MnNR} 7 species). These results establish N ‐haloamide ligands as viable precursors in the photosynthesis of metal nitrenes and highlight the power of ligand design to provide access to reactive intermediates in group‐transfer catalysis.

Van Trieste, III, Gerard P.↗

DOE OSTI2022

Enhanced Carbon Capture Behavior of Carbon Fibers via Ionic Liquid Modification

Carbon-based materials are widely deployed in carbon capture but are only limited to physisorption procedures. Further extending functionalized carbon materials to CO 2 chemisorption under low CO 2 concentration is highly desirable yet challenging. In this study, a carbon fiber composed of solely ultra-micropores (~0.45 nm) was deployed as the precursor to avoid the pore blocking effect, which was modified by superbase-derived ionic liquids (ILs) containing strong interaction sites with CO 2 . By forming a thin coating layer on the surface, the as-afforded surface-functionalized fiber materials demonstrated enhanced CO 2 uptake capacity and improved CO 2 sorption kinetics, as evaluated by both the volumetric method and thermogravimetric analysis, as well as the calculated energy distribution curves. The achievements made in this work provide guidance on the functionalization of carbon-based materials towards enhanced CO 2 chemisorption by forming a thin layer of selected IL coating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

A facile one-pot method to Au–SnO{sub 2}-graphene ternary hybrid

In this article, we propose a facile one-pot route for synthesizing Au–SnO{sub 2}-graphene ternary hybrid. In the system, SnCl{sub 2} not only as the precursor of SnO{sub 2}, but also is employed as reducing agent for the effective reduction of both GO and HAuCl{sub 4} to graphene and Au nanoparticles, respectively. The obtained Au–SnO{sub 2}-graphene hybrid materials are characterized by atomic force microscopy, transmission electron microscopy, X-ray diffraction, Raman spectrum, X-ray photo-electron spectroscopy, and thermal gravimetric analysis. It is found that the content of Au nanoparticles decorated on the surface of graphene can be simply adjusted by changing the amount of HAuCl{sub 4} used in the synthesis process.

36 MATERIALS SCIENCE↗