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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 469 records · Page 26

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DOE OSTI2022

The Effect of Surface Terminations on the Initial Stages of TiO 2 Deposition on Functionalized Silicon

As atomic layer deposition (ALD) emerges as a method to fabricate architectures with atomic precision, emphasis is placed on understanding surface reactions and nucleation mechanisms. ALD of titanium dioxide with TiCl 4 and water has been used to investigate deposition processes in general, but the effect of surface termination on the initial TiO 2 nucleation lacks needed mechanistic insights. Here, this work examines the adsorption of TiCl 4 on Cl–, H–, and HO– terminated Si(100) and Si(111) surfaces to elucidate the general role of different surface structures and defect types in manipulating surface reactivity of growth and non-growth substrates. The surface sites and their role in the initial stages of deposition are examined by X-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). Density functional theory (DFT) computations of the local functionalized silicon surfaces suggest oxygen-containing defects are primary drivers of selectivity loss on these surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

“Experimental investigation of the governing parameters of atmospheric ice nucleation using field-collected and laboratory generated aerosol particles and its application in cloud resolving models” (Final Report)

The objective of this research project is to improve our understanding of the role of aerosol particles acting as ice-nucleating particles (INPs) which in turn define the mixed-phase and cirrus cloud radiative properties and thus climate. The focus is placed on how the physicochemical particle population properties determine the particles’ ability to initiate ice nucleation. This research project combined micro-spectroscopic particle analysis, experimental ice nucleation studies, and model sensitivity studies to advance our predictive capability of the formation of mixed-phase and cirrus clouds. These project activities have led to new ice nucleation data from laboratory generated and ambient (authentic) aerosol particles furthering process-level understanding, insights in the role of organic aerosol in ice formation, and advancements in the interpretation and parameterization of ice nucleation.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1994

Pool and flow boiling in variable and microgravity

As is well known, boiling is an effective mode of heat transfer in that high heat flux levels are possible with relatively small temperature differences. Its optimal application requires that the process be adequately understood. A measure of the understanding of any physical event lies in the ability to predict its behavior in terms of the relevant parameters. Despite many years of research the predictability of boiling is currently possible only for quite specialized circumstances, e.g., the critical heat flux and film boiling for the pool boiling case, and then only with special geometries. Variable gravity down to microgravity provides the opportunity to test this understanding, but possibly more important, by changing the dimensional and time scales involved permits more detailed observations of elements involved in the boiling process, and perhaps discloses phenomena heretofore unknown. The focus here is on nucleate boiling although, as will be demonstrated below, under but certain circumstances in microgravity it can take place concurrently with the dryout process. In the presence of earth gravity or forced convection effects, the latter process is usually referred to as film boiling. However, no vapor film as such forms with pool boiling in microgravity, only dryout. Initial results are presented here for pool boiling in microgravity, and were made possible at such an early date by the availability of the Get-Away-Specials (GAS). Also presented here are some results of ground testing of a flow loop for the study of low velocity boiling, eventually to take place also in microgravity. In the interim, variable buoyancy normal to the heater surface is achieved by rotation of the entire loop relative to earth gravity. Of course, this is at the expense of varying the buoyancy parallel to the heater surface. Two questions which must be resolved early in the study of flow boiling in microgravity are (1) the lower limits of liquid flow velocity where buoyancy effects become significant to the boiling process (2) the effect of lower liquid flow velocities on the Critical Heat Flux when buoyancy is removed. Results of initial efforts in these directions are presented, albeit restricted currently to the ever present earth gravity.

Merte, Herman, Jr.↗

DOE OSTI2020

Constitutive behavior and processing maps of a new wrought magnesium alloy ZE20 (Mg-2Zn-0.2Ce)

ZE20 (Mg-2Zn-0.2Ce) 2 is a new wrought magnesium alloy with improved extrudability and mechanical properties [1]. To understand the constitutive behavior and workability of this new alloy, Gleeble thermomechanical testing has been carried out in this study. The flow stress behavior of ZE20 was investigated between 250 °C–450 °C and 10 –3 s –1 –1.0 s –1 in isothermal compression. Constitutive descriptions of the flow stress are provided. A new general approach at application of the extended Ludwik equation is demonstrated and was found to be more accurate than the hyperbolic sine Arrhenius model while having a similar number of model constants. Processing maps were developed based on the experimental results and are verified with microstructural investigation. A region of safe processing with non-basal texture and high activity of dynamic recrystallization (DRX) was found between 375 °C and 450 °C, from 10 –1 s –1 to 10–2.5 s –1 . A region of potentially safe processing with annealing that is associated with shear band nucleation of non-basal grains was identified for temperatures as low as 300 °C and rates as high as 10 –1 s –1 .

36 MATERIALS SCIENCE↗

NASA NTRS1988

Real-time processing of interferograms for monitoring protein crystal growth on the Space Station

The possibility of using microscopic interferometric techniques to monitor the growth of protein crystals on the Space Station is studied. Digital image processing techniques are used to develop a system for the real-time analysis of microscopic interferograms of nucleation sites during protein crystal growth. Features of the optical setup and the image processing system are discussed and experimental results are presented.

Choudry, A.↗

DOE OSTI2023

Automatic Time Step Control to Resolve Hydromechanically Driven Fault Reactivation, Spontaneous Nucleation, and Seismic Arrest

Abstract A physical understanding of the progression from flow‐driven (quasi‐static) poromechanical deformation to dynamic fault rupture is critical to the resilient operations of several engineering systems. These processes are bridged by a progression from fault reactivation to the spontaneous nucleation of unstable sliding. Toward addressing this challenge, novel automatic time step size control methods are developed to enable accurate and efficient simulation of these dynamics and transitions from the first principles. The controllers combine local models for discretization error and Coulomb failure conditions to automatically adjust the time step size across several orders of magnitude. The methods do not require additional empirical or theoretical input and can resolve the pre‐rupture, interseismic, and seismic periods to the allowed accuracy. The computational results reveal that the proposed methods automatically capture the onset of reactivation and nucleation for homogeneous and heterogeneous fields. Hydrodynamic and structural heterogeneity lead to disparate critical nucleation sizes compared to those predicted by theory. The results highlight its potential in predicting induced seismicity in realistic subsurface engineering systems and at practical scales.

Environmental Sciences & Ecology↗

NASA NTRS1991

Subsurface Growth of CoSi2 by Deposition of Co on Si-Capped CoSi2 Seed Regions

At a growth temperature of 800 C, Co deposited on Si(111) diffuses through a Si cap and exhibits oriented growth on buried CoSi2 grains, a process referred to as endotaxy. This occurs preferentially to surface nucleation of CoSi2 provided the thickness of the Si cap is less than a critical value between 100 and 200 nm for a deposition rate of 0.01 nm/s. Steady-state endotaxy is modeled under the assumption that the process is controlled by Co diffusion.

Fathauer, R. W.↗

NASA NTRSDate not supplied

CFD Predictions of Boiling Regime Transitions during Line Chilldown validated against a 1G LN2 Experiment

Introduction Before filling a propellant tank on the ground or in Space, the transfer line between the donor and receiver tanks must be cooled down preferably by sacrificing a minimum amount of the cryogenic fluid. The cryogenic line chill-down process involves a transition between different flow boiling regimes, namely, film boiling, transition film boiling, and nucleate boiling which are complex and may be quite gravity-dependent. Capturing these boiling phenomena and predicting the transition between them in a CFD framework is new and challenging both for 1g and microgravity applications. Materials & Methods The present work addresses this challenge by employing a two-phase Eulerian approach in the context of a homogeneous fluid mixture together with the Lee phase change model to capture the film boiling regime of the chill-down process using ANSYS Fluent®. The nucleate boiling regime is predicted by incorporating an in-house developed sub-grid model that accounts for bubble nucleation, bubble growth, bubble departure diameter, and their shedding frequency. The sub-grid model is encoded and implemented into Fluent via a user-defined function for the wall-fluid heat flux calculations. The mathematical formulation and numerical implementation of the CFD model are described in detail. The coupled CFD-Subgrid model is validated against published experimental data for liquid nitrogen chill-down of a heated stainless-steel pipe in 1g. Results Numerical simulation results show good agreements between the CFD predictions of the wall temperature evolution, rewetting temperature, and transition between film and nucleate boiling, with the experimental measurements published by Darr et al [2] for several different LN2 flowrates in the vertical pipe orientation. The CFD predictions for the wall temperature distribution indicate a rapid quenching of the wall at two upstream and downstream temperature sensing locations as compared to the experimental measurement. The only tuning parameter in the CFD model is the Lee mass transfer coefficient. The CFD Model predicts the Liedenfrost rewetting temperature in close agreement with the experiment. This marks a transition between stable and transitionary flow boiling regimes. The CFD-predicted boiling curve for the downstream sensor location is also compared against its experimental counterpart and indicates that the model is able to predict all the key temperature and heat flux parameters during the transitions from stable to transitionary film boiling to nucleate boiling in close agreement with the experiment. A sequence of predicted volume fraction, and temperature contours depicting these transitions will be presented.

Evaporation Condensation↗

DOE OSTI2024

Ultimate compressive strength and severe plastic deformation of equilibrated single-crystalline copper nanoparticles

Mechanical properties and deformation mechanisms of defect-free copper nanoparticles are investigated by combining experiments with atomistic simulations. The compressive strength of the particles increases with decreasing size and tends to saturate near the theoretical strength in the small-size limit. In this limit, the intrinsic size dependence of the strength is governed by the stochastic nature of dislocation nucleation near the particle surface. The particle deformation process evolves from the initial strain softening to strain hardening as the particle accumulates residual damage. The normalized strength-size relation for Cu is compared with those for Au, Ni, and Pt. The lack of universal behavior among the four FCC metals is discussed. Heavily deformed Cu nanoparticles develop polycrystalline structures and change the lattice orientation from [111] to [110]. The experiments and simulations reveal the twinning mechanism of the lattice rotation leading to the new grain formation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Deciphering the incipient phases of ice-mineral interactions as a precursor of physical weathering

Atmospheric ice formation influences Earth’s global hydrological cycle and is widely studied. In contrast, the intricacies of freeze-thaw processes in natural soils, such as whether ice nucleation on mineral surfaces is affected by biological activity, needs additional insight. In-situ ice formation on unreacted grains and grains exposed to field and laboratory weathering conditions was studied at the submicron scale using an ice nucleation chamber interfaced with an environmental scanning electron microscope. We found that ice nucleation activity differed by treatment. Unreacted grains and fungal-mineral interfaces displayed ice formation along edges and fractures. Conversely, grains with mineral coatings, seemingly from biological activity, exhibited water uptake and ice nucleation on the coatings themselves. Our results suggest that in natural soils, mineral coatings can influence where and how ice forms. This ultimately affects weathering and nutrient release to the biosphere, with direct consequences for interactions between the atmosphere and geosphere.

Lybrand, Rebecca A.↗

DOE OSTI2024

Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. The inherent chemical complexity in compositionally complex materials poses challenges for modeling atomic diffusion and the resulting formation of chemically ordered structures. Here, we introduce a neural network kinetics (NNK) scheme that predicts and simulates diffusion-induced chemical and structural evolution in complex concentrated chemical environments. The framework is grounded on efficient on-lattice structure and chemistry representation combined with artificial neural networks, enabling precise prediction of all path-dependent migration barriers and individual atom jumps. To demonstrate the method, we study the temperature-dependent local chemical ordering in a refractory NbMoTa alloy and reveal a critical temperature at which the B2 order reaches a maximum. The atomic jump randomness map exhibits the highest diffusion heterogeneity (multiplicity) in the vicinity of this characteristic temperature, which is closely related to chemical ordering and B2 structure formation. The scalable NNK framework provides a promising new avenue to exploring diffusion-related properties in the vast compositional space within which extraordinary properties are hidden.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture

Shape stability is key to avoiding degradation of performance for metallic nanocrystals synthesized with facetted non-equilibrium shapes to optimize properties for catalysis, plasmonics, and so on. Reshaping of facetted nanocrystals is controlled by the surface diffusion-mediated nucleation and growth of new outer layers of atoms. Here, Kinetic Monte Carlo (KMC) simulation of a realistic stochastic atomistic-level model is applied to precisely track the reshaping of Pd octahedra and nanocubes. Unexpectedly, separate constrained equilibrium Monte Carlo analysis of the free energy profile during reshaping reveals a fundamental failure of the classical nucleation theory (CNT) prediction for the reshaping barrier and rate. Why? Nucleation barriers can be relatively low for these processes, so the system is not locally equilibrated before crossing the barrier, as assumed in CNT. This claim is supported by an analysis of a first-passage problem for reshaping within a master equation framework for the model that reasonably captures the behavior in KMC simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Experimental Set-up for the Study of Chemical Fractionation and Aerosol Dynamics

Experimental investigations of chemical fractionation/phase partition and aerosol dynamics in high-temperature environment were reviewed and discussed. Particle composition and size distribution are the key data for aerosol dynamics predictive model and simulation. However, there were no particle size distribution available from the previous works. Nucleation, condensation, and coagulation are three key physical processes driving the fractionation or phase partition thereby the aerosol dynamics. A new approach was proposed to experimentally observe fractionation/phase partition and provide data for validating the predictive model for aerosol dynamics in the simulation of bomb debris formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Ultimate compressive strength and severe plastic deformation of equilibrated single-crystalline copper nanoparticles

36 MATERIALS SCIENCE↗

NASA NTRS1994

The RSA survey of dwarf galaxies, 1: Optical photometry

We present detailed surface photometry, based on broad B-band charge coupled device (CCD) images, of about 80 dwarf galaxies. Our sample represents approximately 10% of all dwarf galaxies identified in the vicinity of Revised Shapley-Ames (RSA) galaxies on high resolution blue photographic plates, referred to as the RSA survey of dwarf galaxies. We derive global properties and radial surface brightness profiles, and examine the morphologies. The radial surface brightness profiles of dwarf galaxies, whether early or late type, display the same varieties in shape and complexity as those of classical giant galaxies. Only a few are well described by a pure r(exp 1/4) law. Exponential profiles prevail. Features typical of giant disk galaxies, such as exponential profiles with a central depression, lenses, and even, in one case (IC 2041), a relatively prominent bulge are also found in dwarf galaxies. Our data suggest that the central region evolves from being bulge-like, with an r(exp 1/4) law profile, in bright galaxies to a lens-like structure in dwarf galaxies. We prove detailed surface photometry to be a helpful if not always sufficient tool in investigating the structure of dwarf galaxies. In many cases kinematic information is needed to complete the picture. We find the shapes of the surface brightness profiles to be loosely associated with morphological type. Our sample contains several new galaxies with properties intermediate between those of giant and dwarf ellipticals (but no M32-like objects). This shows that such intermediate galaxies exist so that at least a fraction of early-type dwarf ellipticals is structurally related to early-type giants instead of belonging to a totally unrelated, disjunct family. This supports an origin of early-type dwarf galaxies as originally more massive systems that acquired their current morphology as a result of substantial, presumable supernova-driven, mass loss. On the other hand, several early-type dwarfs in our sample are merger candidates. Merger events may lead to anisotropic velocity distributions in systems of any luminosity, including dwarfs. The RSA sample of dwarf galaxies is more likely to contain mergers because, in contrast to earlier dwarf galaxy surveys that have focused on clusters and rich groups of galaxies, the RSA dwarfs are typically located in low density environments. The occurrence of mergers among dwarf galaxies is of interest in connection with the rapid evolution of faint blue galaxy counts at redshift z less than 1 which suggests that dwarf galaxies were about five times more numerous in the recent past. Finally, our sample contains several examples of late-type dwarfs and 'transition' types that are potential precursors of nucleated early-type dwarfs. All the above processes--mass loss, mergers, astration--are likely to have contributed to the formation of the current population of diffuse early-type dwarfs. A few new redshifts of dwarf galaxies are reported in this paper.

Vader, J. Patricia↗

NASA NTRS2001

Investigating Type I Polar Stratospheric Cloud Formation Mechanisms with POAM Satellite Observations

Type Ia PSCs are believed to be composed of nitric acid hydrate particles. Recent results from the SOLVE/THESEO 2000 campaign showed evidence that this type of PSC was composed of a small number of very large particles capable of sedimentary denitrification of regions of the stratosphere. It is unknown whether homogeneous or heterogeneous nucleation is responsible for the formation of these PSCs. Arctic winters are tending to be colder in response to global tropospheric warming. The degree to which this influences ozone depletion will depend on the freezing mechanism of nitric acid hydrate particles. If nucleation is homogeneous it implies that the freezing process is an inherent property of the particle, while heterogeneous freezing means that the extent of PSCs will depend in part on the number of nuclei available. The Polar Ozone and Aerosol Measurement (POAM)II and III satellites have been making observations of stratospheric aerosols and Polar Stratospheric Clouds (PSCs) since 1994. Recently, we have developed a technique that can discriminate between Type Ia and Ib PSCs using these observations. A statistical approach is employed to demonstrate the robustness of this approach and results are compared with lidar measurements. The technique is used to analyze observations from POAM II and II during Northern Hemisphere winters where significant PSC formation occurred with the objective of exploring Type I PSC formation mechanisms. The different PSCs identified using this method exhibit different growth curve as expressed as extinction versus temperature.

Strawa, Anthony W.↗

NASA NTRS2002

Growth of Defect-Free 3C-Sic on 4H- and 6H-SIC Mesas Using Step-Free Surface Heteroepitaxy

A new growth process, herein named step-free surface heteroepitaxy, has achieved 3C-SiC films completely free of double positioning boundaries and stacking faults on 4H-SiC and 6H-SiC substrate mesas. The process is based upon the initial 2-dimensional nucleation and lateral expansion of a single island of 3C-SiC on a 4H- or 6H-SiC mesa surface that is completely free of bilayer surface steps. Our experimental results indicate that substrate-epilayer in-plane lattice mismatch (Delta/a = 0.0854% for 3C/4H) is at least partially relieved parallel to the interface in the initial bilayers of the heterofilm, producing an at least partially relaxed 3C-SiC film without dislocations that undesirably thread through the thickness of the epilayer. This result should enable realization of improved 3C-SiC devices.

Neudeck, Philip G.↗

NASA NTRS2003

Protein Crystal Growth With the Aid of Microfluidics

Protein crystallography is one of three well-known methods to obtain the structure of proteins. A major rate limiting step in protein crystallography is protein crystal nucleation and growth, which is still largely a process conducted by trial-and-error methods. Many attempts have been made to improve protein crystal growth by performing growth in microgravity. Although the use of microgravity appears to improve crystal quality in some attempts, this method has been inefficient because several reasons: we lack a fundamental understanding of macromolecular crystal growth in general and of the influence of microgravity in particular, we have to start with crystal growth conditions in microgravity based on conditions on the ground and finally the hardware does not allow for experimental iteration without reloading samples on the ground. To partially accommodate the disadvantages of the current hardware, we have used microfluidic technology (Lab-on-a-Chip devices) to design the concept of a more efficient crystallization device, suitable for use on the International Space Station and in high-throughput applications on the ground. The concept and properties of microfluidics, the application design process, and the advances in protein crystal growth hardware will be discussed in this presentation. Some examples of proteins crystallized in the new hardware will be discussed, including the differences between conventional crystallization versus crystallization in microfluidics.

vanderWoerd, Mark↗