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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Prediction of the energetic particle redistribution by an improved critical gradient model and analysis of the transport threshold

Based on the theory of critical gradient model (CGM) and following the simulation method proposed by Waltz et al., a combination of TGLFEP and EPtran code is employed to predict the energetic particle (EP) transport induced by Alfvén eigenmodes (AEs). To be consistent with the experiment, recent improvements to the simulation method include consideration of threshold evolution and orbit loss due to finite orbit width. The revised CGM is applied to simulate two DIII-D experimental discharges (#142111 and #153071). It well reproduces the experimental profiles with multiple unstable AEs and large-scale EP transport. Discharge #142111 had previously been simulated using a nonlinear MHD-kinetic code MEGA with a transport mechanism based on stochasticity induced by overlapping AE. By comparing the simulated EP profiles, we find that the AE transport threshold is approximated by both the MEGA nonlinear stability threshold and the proposed CGM threshold (error <5% for single n and <17% for multiple n simulation). Both of them are larger than the linear stability threshold of the most unstable AE mode by a quantity of the order of the flux needed to sustain EP transport by the background turbulence. Additionally, we have also applied the improved CGM to simulate the α particle redistribution for a China Fusion Engineering Test Reactor steady state scenario. Because of the clear separation between the AE unstable region and the loss cone, only a moderate α particle loss of ~9.6% is predicted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Atmospheric model development in support of SEASAT. Volume 5: Test results with fine-mesh (187 by 187 by 10) model

A model (187 x 187 grid with ten layers) was used to produce a 24 hour forecast using initial conditions for 1200Z, 20 May 1976. This forecast was compared to its five layer counterpart on the 187 x 187 grid and to its 63 x 63 coarse mesh counterpart having the same number of layers. Increases in horizontal resolution lead to significant differences in a one day forecast. Many of these differences represent improvements. Increases in vertical resolution tend to produce smaller impacts on the forecast, except in the region near and above the tropopause. The effect on forecast precipitation is in the 10-20% range, as opposed to the 100% for increases in the horizontal resolution. With respect to model energetics (kinetic energy; square vorticity; square divergence), the model tend to group according to horizontal resolution. The time variations of these parameters show that dynamic initialization is needed to: (1) minimize initialization shock; and (2) stabilize the model context to prevent wash-out of small scale information during the adjustment period (first 6-12 forecast hours).

Kesel, P. G.↗
NASA NTRS1979

Effects of isothermal and cyclic exposures on interface structure and mechanical properties of FPalpha-Al2O3/aluminum composites

The microstructural and interface stability of FPalpha-Al203/Al-Li composites are investigated as a function of isothermal exposure at 500 C or thermal cycling between 140 and 500 C with hold time at Tmax. Interfacial morphology, growth kinetics, crystal structure, and composition of interfacial reaction products are characterized. Strength is monitored in the transverse orientation, and fracture mechanics is analyzed in terms of interface reaction products. The interfacial reaction product in FP/Al is Li2O.5Al2O3. Significant fiber-matrix reaction occurs during fabrication. The number of thermal cycles rather than total time at Tmax is the determining factor in strength degradation, thermal cycling giving rise to voids at the fiber-matrix interface. Extensive interface failures occur at composite fracture stresses below about 128 MPa; above this stress level failure is attributed to ductile matrix fracture.

Kim, W. M.↗
NASA NTRS1993

Microstructural stability of wrought, laser and electron beam glazed NARloy-Z alloy at elevated temperatures

Microstructure of wrought, laser, and electron-beam glazed NARloy-Z(Cu-3 wt.% Ag-0.5 wt.% Zr) was investigated for thermal stability at elevated temperatures (539 to 760 C (1,100 to 1,400 F)) up to 94 h. Optical and scanning electron microscopy and electron probe microanalysis were employed for studying microstructural evolution and kinetics of precipitation. Grain boundary precipitation and precipitate free zones (PFZ's) were observed in the wrought alloy after exposing to temperatures above 605 C (1,120 F). The fine-grained microstructure observed in the laser and electron-beam glazed NARloy-Z was much more stable at elevated temperatures. Microstructural changes correlated well with hardness measurements.

Singh, J.↗
NASA NTRS2000

Ensemble Diffraction Measurements of Spray Combustion in a Novel Vitiated Coflow Turbulent Jet Flame Burner

An experimental investigation is presented of a novel vitiated coflow spray flame burner. The vitiated coflow emulates the recirculation region of most combustors, such as gas turbines or furnaces; additionally, since the vitiated gases are coflowing, the burner allows exploration of the chemistry of recirculation without the corresponding fluid mechanics of recirculation. As such, this burner allows for chemical kinetic model development without obscurations caused by fluid mechanics. The burner consists of a central fuel jet (droplet or gaseous) surrounded by the oxygen rich combustion products of a lean premixed flame that is stabilized on a perforated, brass plate. The design presented allows for the reacting coflow to span a large range of temperatures and oxygen concentrations. Several experiments measuring the relationships between mixture stoichiometry and flame temperature are used to map out the operating ranges of the coflow burner. These include temperatures as low 300 C to stoichiometric and oxygen concentrations from 18 percent to zero. This is achieved by stabilizing hydrogen-air premixed flames on a perforated plate. Furthermore, all of the CO2 generated is from the jet combustion. Thus, a probe sample of NO(sub X) and CO2 yields uniquely an emission index, as is commonly done in gas turbine engine exhaust research. The ability to adjust the oxygen content of the coflow allows us to steadily increase the coflow temperature surrounding the jet. At some temperature, the jet ignites far downstream from the injector tube. Further increases in the coflow temperature results in autoignition occurring closer to the nozzle. Examples are given of methane jetting into a coflow that is lean, stoichiometric, and even rich. Furthermore, an air jet with a rich coflow produced a normal looking flame that is actually 'inverted' (air on the inside, surrounded by fuel). In the special case of spray injection, we demonstrate the efficacy of this novel burner with a methanol spray in a vitiated coflow. As a proof of concept, an ensemble light diffraction (ELD) optical instrument was used to conduct preliminary measurements of droplet size distribution and liquid volume fraction.

Cabra, R.↗
NASA NTRS2004

Advanced Computational Modeling of Vapor Deposition in a High-pressure Reactor

In search of novel approaches to produce new materials for electro-optic technologies, advances have been achieved in the development of computer models for vapor deposition reactors in space. Numerical simulations are invaluable tools for costly and difficult processes, such as those experiments designed for high pressures and microgravity conditions. Indium nitride is a candidate compound for high-speed laser and photo diodes for optical communication system, as well as for semiconductor lasers operating into the blue and ultraviolet regions. But InN and other nitride compounds exhibit large thermal decomposition at its optimum growth temperature. In addition, epitaxy at lower temperatures and subatmospheric pressures incorporates indium droplets into the InN films. However, surface stabilization data indicate that InN could be grown at 900 K in high nitrogen pressures, and microgravity could provide laminar flow conditions. Numerical models for chemical vapor deposition have been developed, coupling complex chemical kinetics with fluid dynamic properties.

Cardelino, Beatriz H.↗
NASA NTRS2004

Advanced Computational Modeling of Vapor Deposition in a High-Pressure Reactor

In search of novel approaches to produce new materials for electro-optic technologies, advances have been achieved in the development of computer models for vapor deposition reactors in space. Numerical simulations are invaluable tools for costly and difficult processes, such as those experiments designed for high pressures and microgravity conditions. Indium nitride is a candidate compound for high-speed laser and photo diodes for optical communication system, as well as for semiconductor lasers operating into the blue and ultraviolet regions. But InN and other nitride compounds exhibit large thermal decomposition at its optimum growth temperature. In addition, epitaxy at lower temperatures and subatmospheric pressures incorporates indium droplets into the InN films. However, surface stabilization data indicate that InN could be grown at 900 K in high nitrogen pressures, and microgravity could provide laminar flow conditions. Numerical models for chemical vapor deposition have been developed, coupling complex chemical kinetics with fluid dynamic properties.

Cardelino, Beatriz H.↗
DOE OSTI2025

Customizable Aperture Geometry in Metal–Organic Frameworks for Kinetic Hydrocarbon Separation

Precise control of aperture dimensions is crucial in adsorptive separations of hydrocarbons, as it directly affects key parameters such as selectivity, capacity, diffusion, and recyclability. The development of metal–organic frameworks (MOFs) has enabled the fine-tuning of local pore environments to address important hydrocarbon separations. However, customizing the aperture geometry to tune the kinetic separation performance remains challenging. Here, we deploy a mixed-linker synthesis strategy, combining long and short linkers on fcu net Zr-MOFs with equilateral triangular apertures to construct isoreticular multivariate MOFs, NU-415 and NU-416, with tailored isosceles triangular apertures suitable for the separation of hexane isomers. Sorption, liquid batch separation, and X-ray diffraction measurements demonstrate significantly improved selectivity, capacity, stability, and recyclability of NU-415 and NU-416 compared with Zr-muconate and MOF-801. Notably, both NU-415 and NU-416 achieve uptake capacities of 2.2 mmol g –1 in 1 min with an n-hexane to 2,2-dimethylbutane selectivity over 200 in an equimolar ternary mixture at ambient conditions, comparable to leading reported materials. Mechanistic studies confirm that separation performance is predominantly governed by significant kinetic differences rather than by thermodynamics. Furthermore, the successful customization of aperture geometry not only enables superior linear to monobranched hexane selectivity in NU-415 but also demonstrates the mixed-linker synthesis strategy as a promising solution for precise and predictable pore architecture control in MOFs.

Adsorption↗
NASA NTRS1995

Combustion-acoustic stability analysis for premixed gas turbine combustors

Lean, prevaporized, premixed combustors are susceptible to combustion-acoustic instabilities. A model was developed to predict eigenvalues of axial modes for combustion-acoustic interactions in a premixed combustor. This work extends previous work by including variable area and detailed chemical kinetics mechanisms, using the code LSENS. Thus the acoustic equations could be integrated through the flame zone. Linear perturbations were made of the continuity, momentum, energy, chemical species, and state equations. The qualitative accuracy of our approach was checked by examining its predictions for various unsteady heat release rate models. Perturbations in fuel flow rate are currently being added to the model.

Darling, Douglas↗
DOE OSTI2022

(Towards) DNS of a Laboratory Lean CH4/H2 Low-Swirl Flame Impinging on an Inclined Wall

Due to downsizing trends, flame-wall interaction (FWI) is increasingly prominent in gas turbines (GTs). FWI has direct consequences on flame stabilization and pollutant emissions, but it is not well understood in turbulent flows representative of GTs. We present results from a direct numerical simulation (DNS) of a turbulent CH4/H2 model GT low-swirl laboratory-scale flame interacting with an inclined wall. The results from the laboratory flame include simultaneous measurements of velocity using stereo particle imaging velocimetry and OHxCH2O planar laser induced fluorescence. The adaptive-mesh refinement solver PeleLMeX is used, with 24-species, 105-reaction reduced Aramco chemical kinetics mechanism. The premixed fuel-air mixture consists of hydrogen-enriched methane with 70% hydrogen volume fraction and 0.4 equivalence ratio. The inflow is prescribed to match experimental measurements at the burner exit. Karlovitz and turbulent Reynolds numbers are 300 and 400, respectively. The simulation and experimental results show excellent agreement. The flame features a bowl-shape stabilization, with a corrugated, continuous flame front at the leading edge, followed by fragmented reaction zones downstream. A large diffuse cloud of CH2O is formed downstream of the quenching point. The simulation results indicate that the cloud of CH2O is the result of incomplete methane combustion, with CH2O "leaking" from the locally quenched reaction zones.The DNS provides fine-grain resolution of turbulence-flame-wall interaction that cannot be captured with experimental measurements. With access to the entire solution vector at each cell of the computational domain, the local quenching.

flame-wall interactions↗
DOE OSTI2020

Oxide-catalyzed self- and cross-condensation of cycloketones. Kinetically relevant steps that determine product distribution

Metal oxides with acid-base properties can be used to catalyze aldol condensation and potentially obtain valuable chemicals from biomass-derived oxygenates. Understanding the reaction mechanisms could enable the development of effective catalysts with controllable selectivity. In this work, we investigate the reaction parameters that affect the kinetics and product distribution of self- and cross-aldol condensation of cyclopentanone (CPO) and cyclohexanone (CHO) over CeO 2 and ZrO 2 catalysts by combining detailed analysis of experiments and DFT calculations. It is well-known that either the deprotonation of an α-C–H that generates an enolate or the C–C coupling that produces the dimers can be rate-limiting step. Indeed, the detailed kinetics analysis shows that the observed data can be fitted by unimolecular or bimolecular Langmuir-Hinshelwood models. Specifically, on the ZrO 2 catalyst, the unimolecular α-C–H activation is the rate limiting step for the CPO self-condensation, while the bimolecular C–C coupling limits the CHO self-condensation. By contrast, on CeO 2 , the bimolecular C–C coupling step seems to be rate-limiting for both CPO and CHO self-condensation reactions. The adsorption parameters derived from kinetics fitting indicate that when the two reactants are co-fed, the surface is preferentially covered by CHO. So, the condensation rate of [CPO]-activated products ([CPO]CPO + [CPO]CHO) decreases in the presence of CHO, due to the competitive adsorption. However, despite a higher surface coverage, CHO is not an effective electrophile because it imposes stronger steric constraints to the formation of the C–C bond than CPO. Therefore, for a given enolate, the product distribution shows that [CPO]CPO > [CPO]CHO and, similarly [CHO]CPO > [CHO]CHO. Likewise, the yields of [CPO]- and [CHO]-activated products in mixed CPO/CHO feeds are similar because the higher surface coverage and stability of the [CHO] enolate is counterbalanced by the inhibition of C–C coupling by steric constraints when CHO is involved. In summary, the overall rank of products observed experimentally can be explained in terms of a combination of the following effects: relative surface coverage of the reactants, steric constraints for the C–C coupling, stability of the enolate, and effectiveness of the electrophile to accept an electron.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Zirconium‐Based Metal–Organic Frameworks with Free Hydroxy Groups for Enhanced Perfluorooctanoic Acid Uptake in Water

Perfluorooctanoic acid (PFOA) is a highly recalcitrant organic pollutant, and its bioaccumulation severely endangers human health. While various methods are developed for PFOA removal, the targeted design of adsorbents with high efficiency and reusability remains largely unexplored. Here, in this work, the rational design and synthesis of two novel zirconium‐based metal‒organic frameworks (MOFs) bearing free ortho ‐hydroxy sites, namely noninterpenetrated PCN‐1001 and twofold interpenetrated PCN‐1002, are presented. Single crystal analysis of the pure ligand reveals that intramolecular hydrogen bonding plays a pivotal role in directing the formation of MOFs with free hydroxy groups. Furthermore, the transformation from PCN‐1001 to PCN‐1002 is realized. Compared to PCN‐1001, PCN‐1002 displays higher chemical stability due to interpenetration, thereby demonstrating an exceptional PFOA adsorption capacity of up to 632 mg g −1 (1.53 mmol g −1 ), which is comparable to the reported record values. Moreover, PCN‐1002 shows rapid kinetics, high selectivity, and long‐life cycles in PFOA removal tests. Solid‐state nuclear magnetic resonance results and density functional theory calculations reveal that multiple hydrogen bonds between the free ortho ‐hydroxy sites and PFOA, along with Lewis acid‐base interaction, work collaboratively to enhance PFOA adsorption.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A mesoscale crystal plasticity model to predict room-temperature deformation and martensitic transformation of high-strength Quenching and Partitioning (Q&P) Steels and validation with synchrotron X-ray diffraction

Renowned for the superior mechanical properties and adeptness at cold-forming, Quenching and Partitioning (QP) steels have gained prominence as a promising candidate material in fabricating safety-critical components in various industries. The pertinent research on QP steels focus on the martensitic transformation of the Retained Austenite (RA) phase during cold-forming, a crucial mechanism that substantially influences the overall strength and ductility of QP steels. The austenite stability and transformation rate heavily rely on the local strain path and the initial microstructure, which is challenging for analytical prediction. In this paper, a mesoscale model is developed to capture the deformation and transformation kinetics of QP steels inside the microstructure. The model integrates the detailed explicit microstructure, acquired from characterization experiments, into a high-resolution finite element (FE) mesh. It distinctly model the deformation and interaction between the various phases and the effect on the transformation of RA. The model is validated with high energy X-ray diffraction (HEXRD) data, and shows excellent capability in predicting the asymmetric stress-strain behavior under uniaxial tension and compression, as well as the martensitic transformation rate. The model is used to investigate the strain and load partitioning effect of surrounding matrix to the transformation of RA, offering insights into the complex behavior of QP980 and facilitates further material development.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetic Understanding of Field-Induced Phase Transition from Tetragonal to Ferroelectric Orthorhombic Phase in Ferroelectric CeO 2 –HfO 2 –ZrO 2 Films

The ferroelectric properties and structural phase transition behaviors of fluorite-type CeO 2 −HfO 2 −ZrO 2 films were investigated. The epitaxial films on indium tin oxide (ITO) (111)/yttria-stabilized zirconia (YSZ) (111) substrates were grown through pulsed laser deposition at room temperature and subsequently heat-treated at 1000 °C under a N 2 gas flow. The crystalline phases and Curie temperatures of the films were investigated by X-ray diffraction. An increase in the Ce or Zr content in the films led to a higher crystallographic symmetry, such as orthorhombic or tetragonal. In addition, electrical characterization revealed that the orthorhombic films and some of the tetragonal films displayed ferroelectricity. This was due to the field-induced phase transition from the tetragonal to ferroelectric orthorhombic phase in the films, where the Curie temperatures were relatively low. The tetragonal metastable phase was kinetically frozen and could not change into the stable orthorhombic phase at such a low temperature. The critical electric field where the field-induced phase transition occurred was below 0.8 MV/cm, which was sufficiently small compared to the coercive field. These results evidence the kinetic driving force that causes a field-induced phase transition from the paraelectric tetragonal phase to the ferroelectric orthorhombic phase in HfO 2 -based ferroelectrics. They also enhance our understanding of the thermodynamic phase stabilities of HfO 2 -based material polymorphs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Engineering Active Surface Oxygen Sites of Cubic Perovskite Cobalt Oxides toward Catalytic Oxidation Reactions

Unraveling the role of surface oxygen sites in transition metal oxides during catalytic reactions has always been the focus of environmental and energy chemistry research. For this work, active surface oxygen sites of cubic perovskite cobalt oxide were engineered to comprehend their crucial role and catalytic mechanism at the molecular level. By removing those inert Sr/La–O termination layers, active oxygen sites were exposed on the Co terminated surface of Sr 0.6 La 0.4 CoO 3–δ that furnished the dominant catalytic process of CO oxidation via the Mars–van Krevelen (MvK) mechanism. The fabrication of five-coordinate cobalt ions and the enhanced covalency of Co–O bonds not only optimize the surface electronic structure of Co 3d–O 2p, but also supply active surface oxygen sites, which effectively oxidizes CO to CO 2 with a significantly improved oxidation performance and stability as evidenced by soft/hard XAS, XPS, and O 2 -TPD. Furthermore, online isotopic 18 O 2 mass spectrometry, in situ DRIFTS, and theoretical simulation demonstrate that the activity of surface oxygen sites enhances the kinetics of the MvK reaction, while unsaturated coordination sites from five-coordinate cobalt ions primarily contribute to the activated oxygen molecules and the stable catalytic cycle. The results reported here provide a deep insight into the comprehension of the relationships among active oxygen sites, surface electronic structure, and the reaction mechanism of transition metal oxides necessary for catalytic oxidation reactions.

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

Operando X-ray imaging reveals size-dependent evolution of cobalt oxide thermochemical material during thermal redox cycles

Multivalent metal oxides are promising thermochemical materials (TCMs) for energy storage and conversion owing to their high energy density, air compatibility, and high-temperature stability. Co 3 O 4 serves as a model system for examining particle-size- and structure-dependent redox behavior. While particle size and porosity are known to affect performance, their interplay and the kinetics of pore formation during cycling remain unclear. Here we show the chemical and 3D morphological evolution of Co 3 O 4 micro- and nanoparticles during redox cycles at 800–900 °C using thermal analysis, in-situ synchrotron transmission X-ray microscopy (TXM), and scanning electron microscopy. Thermal analysis shows that nanoparticles re-oxidize more rapidly than microparticles at 800 °C. In-situ nanotomography and chemical imaging reveals that nanoparticles undergo redox conversion without forming internal pores, whereas microparticles develop isolated porosity during reduction. These pores persist through re-oxidation, correlating to a lower conversion rate in subsequent cycles. Our results demonstrate distinct degradation kinetics in Co 3 O 4 micro- and nanoparticles, underscoring the critical role of particle size and porosity in redox performance and informing strategies to enhance the long-term efficiency of metal oxide TCMs.

25 ENERGY STORAGE↗
DOE OSTI2024

Dynamic Binary Complexes (DBC) as Super-Adjustable Viscosity Modifiers for Hydraulic Fracturing Fluids

In the preceding project year two, we refined three DBC formulations from a selection of over 50 different chemistries. The optimization study primarily encompassed testing for (i) reversibility extent, (ii) performance in the presence of chemical additives, (iii) adhesion and friction behavior during displacement in wellbores and pipelines, (iv) corrosion protection performance, and (v) injection performance with model fracture systems at the laboratory scale. Highly promising results obtained from all these tests signify the significant potential of DBCs in enhancing hydrocarbon recovery from unconventional reservoirs. The primary activities in the third project year included publishing experimental findings across multiple articles and conducting outreach initiatives. Throughout the year, we undertook tasks such as replicating experimental results, further optimizing various formulations and their associated experimental sets, and conducting additional tests to address missing components based on reviewer feedback and suggestions. We also explored the surfactant and friction-reduction aspects of selected formulations through drag reduction tests. In addition, we constructed an improved fracturing performance setup and performed flow injection tests. The specific DBC formulations focused on during this project period were A8/B1, A12/B5, and A10/B12. We also obtained results for additional DBC formulations and a select few commercial fracturing fluids for the purpose of comparison. Within the project's scope, we aim to enhance the experimental findings with the development of various models. The first two years focused on two key aspects: (i) the creation of a high-fidelity hydraulic fracturing model for non-Newtonian fluids to gain insights into the implementation of DBC fluids in fracking environments, and (ii) the development of a multiphase flow simulator for estimating total production, fluid saturation in the reservoir, and the creation of a fracture propagation model and kinetic Monte Carlo (kMC) models for diverse applications. In the third year, we delved into the fundamental nanostructural properties of DBCs, exploring aspects such as material chemistry, pH tunability, and control of DBC formation and stability. Subsequently, in the extension year, we conducted a systematic investigation of various building blocks containing primary, secondary, and tertiary amine functional groups to understand their impact on rheological and viscoelastic properties. Furthermore, we explored a Dissipative Particle Dynamics (DPD) model to simulate self-assembly processes with precision, creating a high-fidelity representation of relevant nanostructures. The tasks performed this year with the significant results obtained have been discussed in Section 2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Influence of temperature and hydroxyl concentration on incipient soot formation in premixed flames

Critical equivalence ratios phi(c) have been measured as a function of temperature (1600-1880 K) for premixed flames at atmospheric pressure. The five fuels studied are methane, ethane, propane, ethylene, and acetylene. The flames were stabilized on a flat flame burner and the temperatures were measured using sodium D-line reversal. A linear relationship is found between In phi(c) and 1/T for each fuel. Based on a global kinetic model in which soot precursors are formed by fuel pyrolysis and oxidized by OH, a predictive correlation has been developed which shows the influence of temperature, OH concentration, and C/H ratio on sooting tendency. This correlation describes all of the measured phi(c) versus temperature data, suggesting that the overall mechanism of soot formation is similar among aliphatic fuels.

Harris, M. M.↗