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DOE OSTI2024

FY24: LEMMs: Long-term, Electrochemical Materials degradation Models

FY24 progress for LEMMs: Long-term, Electrochemical Materials degradation Models LDRD project are presented. Significant progress toward creating validated corrosion models was made in this FY paving success in future FY’s for success with battery model development and validation. Specifically, models for various forms of corrosion were probed for sensitivities showing a significant influence of reactive transport parameters for hydroxide species on the run time of the models. Further, cryo-genic time-of-flight secondary ion mass spectroscopy was utilized to map ions in a frozen corrosion droplet showing the precipitates/precipitate species near corroding locations. Additionally, a realistic corrosion droplet was created that accounted for evaporation and condensation coupled with corrosion. This pushes the boundary of corrosion modeling and will be validated in future FY’s.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Computational Investigation of Melt Pool Process Dynamics and Pore Formation in Laser Powder Bed Fusion

In the laser powder bed fusion additive manufacturing process, the presence of porosity may result in cracks and significantly affects the part performance. A comprehensive understanding of the melt pool process dynamics and porosity evolution can help to improve build quality. In this study, a novel multi-physics computational fluid dynamics (CFD) model has been applied to investigate the fluid dynamics in melt pools and resultant pore defects. To accurately capture the melting and solidification process, major process physics, such as the surface tension, evaporation as well as laser multi-reflection, have been considered in the model. A discrete element method is utilized to model the generation of powder spreading upon build plate by additional numerical simulations. Multiple single track experiments have been performed to obtain the melt pool shape and cross-sectional dimension information. The predicted melt pool dimensions were found to have a reasonable agreement with experimental measurements, e.g., the errors are in the range of 1.3 to 10.6% for melt pool width, while they are between 1.4 and 15.9% for melt depth. Pores are captured by both CFD simulation and x-ray computed tomography measurement for the case with a laser power of 350 W and laser speed of 100 mm/s. The formation of keyholes maybe related to the melt pool front wall angle, and it is found that the front wall angle increases with the increase in laser line energy density. In addition, a larger laser power or smaller scanning speed can help to generate keyhole-induced pores; they also contribute to produce larger sized pores.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Projecting Large Fires in the Western US With an Interpretable and Accurate Hybrid Machine Learning Method

More frequent and widespread large fires are occurring in the western United States (US), yet reliable methods for predicting these fires, particularly with extended lead times and a high spatial resolution, remain challenging. In this study, we proposed an interpretable and accurate hybrid machine learning (ML) model, that explicitly represented the controls of fuel flammability, fuel availability, and human suppression effects on fires. The model demonstrated notable accuracy with a F 1 -score of 0.846 ± 0.012, surpassing process-driven fire danger indices and four commonly used ML models by up to 40% and 9%, respectively. More importantly, the ML model showed remarkably higher interpretability relative to other ML models. Specifically, by demystifying the “black box” of each ML model using the explainable AI techniques, we identified substantial structural differences across ML fire models, even among those with similar accuracy. The relationships between fires and their drivers, identified by our model, were aligned closer with established fire physical principles. The ML structural discrepancy led to diverse fire predictions and our model predictions exhibited greater consistency with actual fire occurrence. With the highly interpretable and accurate model, we revealed the strong compound effects from multiple climate variables related to evaporative demand, energy release component, temperature, and wind speed, on the dynamics of large fires and megafires in the western US. Our findings highlight the importance of assessing the structural integrity of models in addition to their accuracy. They also underscore the critical need to address the rise in compound climate extremes linked to large wildfires.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2002

A Multi-Wavelength Study of the Hot Component of the Interstellar Medium

The goals of this research are as follows: (1) Using the large number of lines of sight available in the ME database, identify the lines of sight with high-velocity components in interstellar lines, from neutral species through Si VI, C IV, and N V; (2) Compare the column density of the main components (i.e. low velocity components) of the interstellar lines with distance, galactic longitude and latitude, and galactic radial position. Derive statistics on the distribution of components in space (e.g. mean free path, mean column density of a component). Compare with model predictions for the column densities in the walls of old SNR bubbles and superbubbles, in evaporating cloud boundaries and in turbulent mixing layers; (3) For the lines of sight associated with multiple high velocity, high ionization components, model the shock parameters for the associated superbubble and SNR to provide more accurate energy input information for hot phase models and galactic halo models. Thus far 49 lines of sight with at least one high velocity component to the C IV lines have been identified; and (4) Obtain higher resolution data for the lines of sight with high velocity components (and a few without) to further refine these models.

Nichols, Joy↗

DOE OSTI2017

Numerical Simulations of Supernova Remnant Evolution in a Cloudy Interstellar Medium

The mixed morphology class of supernova remnants has centrally peaked X-ray emission along with a shell-like morphology in radio emission. White and Long proposed that these remnants are evolving in a cloudy medium wherein the clouds are evaporated via thermal conduction once being overrun by the expanding shock. Their analytical model made detailed predictions regarding temperature, density, and emission profiles as well as shock evolution. We present numerical hydrodynamical models in 2D and 3D including thermal conduction, testing the White and Long model and presenting results for the evolution and emission from remnants evolving in a cloudy medium. We find that, while certain general results of the White and Long model hold, such as the way the remnants expand and the flattening of the X-ray surface brightness distribution, in detail there are substantial differences. In particular we find that the X-ray luminosity is dominated by emission from shocked cloud gas early on, leading to a bright peak, which then declines and flattens as evaporation becomes more important. In addition, the effects of thermal conduction on the intercloud gas, which is not included in the White and Long model, are important and lead to further flattening of the X-ray brightness profile as well as lower X-ray emission temperatures.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1994

Evolution of vaporizing pulsars

We construct evolutional scenarios for LMXB's using a simplified stellar model. We discuss the origin and evolution of short-period, low mass binary pulsars with evaporating companions. We suggest that these systems descend from low-mass X-ray binaries and that angular momentum loss mainly due to evaporative wind drives their evolution. We derive limits on the energy and angular momentum carried away by the wind based on the observed low eccentricity. In our model the companion remains near contact, and its quasiadiabatic expansion causes the binary to expand. Short-term oscillations of the orbital period may occur if the Roche-lobe overflow forms an evaporating disk.

Mccormick, P.↗

NASA NTRS1982

Study of vapor flow into a capillary acquisition device

An analytical model was developed that prescribes the conditions for vapor flow through the window screen of a start basket. Several original submodels were developed as part of this model. The submodels interrelate such phenomena as the effect of internal evaporation of the liquid, the bubble point change of a screen in the presence of wicking, the conditions for drying out of a screen through a combination of evaporation and pressure difference, the vapor inflow rate across a wet screen as a function of pressure difference, and the effect on wicking of a difference between the static pressure of the liquid reservoir and the surrounding vapor. Most of these interrelations were verified by a series of separate effects tests, which were also used to determine certain empirical constants in the models. The equations of the model were solved numerically for typical start basket designs, and a simplified start basket was constructed to verify the predictions, using both volatile and nonvolatile test liquids. The test results verified the trends predicted by the model.

Dodge, F. T.↗

DOE OSTI2012

Determination of dispersive optical constants of nanocrystalline CdSe (nc-CdSe) thin films

Highlights: ► nc-CdSe thin films are prepared by thermal vacuum evaporation technique. ► TEM analysis shows NCs are spherical in shape. ► XRD reveals the hexagonal (wurtzite) crystal structure of nc-CdSe thin films. ► The direct optical bandgap of nc-CdSe is 2.25 eV in contrast to bulk (1.7 eV). ► Dispersion of refractive index is discussed in terms of Wemple–DiDomenico single oscillator model. -- Abstract: The nanocrystalline thin films of CdSe are prepared by thermal evaporation technique at room temperature. These thin films are characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), X-ray diffraction (XRD) and photoluminescence spectroscopy (PL). The transmission spectra are recorded in the transmission range 400–3300 nm for nc-CdSe thin films. Transmittance measurements are used to calculate the refractive index (n) and absorption coefficient (α) using Swanepoel's method. The optical band gap (E{sub g}{sup opt}) has been determined from the absorption coefficient values using Tauc's procedure. The optical constants such as extinction coefficient (k), real (ε{sub 1}) and imaginary (ε{sub 2}) dielectric constants, dielectric loss (tan δ), optical conductivity (σ{sub opt}), Urbach energy (E{sub u}) and steepness parameter (σ) are also calculated for nc-CdSe thin films. The normal dispersion of refractive index is described using Wemple–DiDomenico single-oscillator model. Refractive index dispersion is further analysed to calculate lattice dielectric constant (ε{sub L}).

36 MATERIALS SCIENCE↗

NASA NTRS2000

Sensitivity of Spacebased Microwave Radiometer Observations to Ocean Surface Evaporation

Ocean surface evaporation and the latent heat it carries are the major components of the hydrologic and thermal forcing on the global oceans. However, there is practically no direct in situ measurements. Evaporation estimated from bulk parameterization methods depends on the quality and distribution of volunteer-ship reports which are far less than satisfactory. The only way to monitor evaporation with sufficient temporal and spatial resolutions to study global environment changes is by spaceborne sensors. The estimation of seasonal-to-interannual variation of ocean evaporation, using spacebased measurements of wind speed, sea surface temperature (SST), and integrated water vapor, through bulk parameterization method,s was achieved with reasonable success over most of the global ocean, in the past decade. Because all the three geophysical parameters can be retrieved from the radiance at the frequencies measured by the Scanning Multichannel Microwave Radiometer (SMMR) on Nimbus-7, the feasibility of retrieving evaporation directly from the measured radiance was suggested and demonstrated using coincident brightness temperatures observed by SMMR and latent heat flux computed from ship data, in the monthly time scale. However, the operational microwave radiometers that followed SMMR, the Special Sensor Microwave/Imager (SSM/I), lack the low frequency channels which are sensitive to SST. This low frequency channels are again included in the microwave imager (TMI) of the recently launched Tropical Rain Measuring Mission (TRMM). The radiance at the frequencies observed by both TMI and SSM/I were simulated through an atmospheric radiative transfer model using ocean surface parameters and atmospheric temperature and humidity profiles produced by the reanalysis of the European Center for Medium Range Weather Forecast (ECMWF). From the same ECMWF data set, coincident evaporation is computed using a surface layer turbulent transfer model. The sensitivity of the radiance to evaporation over various seasons and geographic locations are examined. The microwave frequencies with radiance that are significant correlated with evaporation are identify and capability of estimating evaporation directly from TMI will be discussed.

Liu, Timothy W.↗

NASA NTRS2024

Modeling Evolvable Water Recovery Systems for Short and Long-Duration Missions in Partial Gravity

Water recovery technologies on the International Space Station (ISS) are designed and optimized for microgravity environments, thus creating a need for innovative systems optimized for mission operations in the presence of gravity. Alternative water recovery technologies under research by the Life Support Systems division were compiled into a series of Partial Gravity Water Recovery System (PGWRS) architectures. Individual unit processes were modeled via fundamental physical-chemical process equations to simulate their method of treatment, including chemical or biological oxidation, flash evaporation, filtration, or adsorption and ion exchange. Dimension and sizing data were then utilized to scale each architecture. Modeling was completed on an assortment of architectures assuming three scenarios in which treatment methods could take advantage of partial gravity: a short-duration mission with a temporary surface habitat, a longer duration mission with a more permanent habitat, and a long duration mission with minimal resupply. Total system mass was estimated to quantitatively compare architectures within scenarios, but qualitative observations were also made regarding system robustness, flexibility, and capacity to meet more stringent demands. Technologies that traded most favorably between the scenarios were those that included a pre-oxidation stage to minimize mass loading to downstream absorption and ion exchange beds, exploited gravity in liquid-vapor separation processes, and reconstituted wastewater components into recyclable material streams.

Avery L. Carlson↗

NASA NTRSDate not supplied

Modeling Evolvable Water Recovery Systems for Short and Long-Duration Missions in Partial Gravity

Avery Carlson↗

DOE OSTI2019

Numerical Analysis of Molten Pool Behavior and Spatter Formation with Evaporation During Selective Laser Melting of 316L Stainless Steel

During the selective laser-melting process, material evaporation and resultant spatter are common phenomena that bring about many defects. However, the underlying physical phenomena such as molten pool behavior and spatter formation, as evaporation occurred, are sparsely understood and difficult to observe during the process. Thus, a three–dimensional powder-scale model was established to investigate the thermal and flow behavior of the molten pool, the morphology evolution of the molten pool and keyhole, and the spatter formation with evaporation in the selective laser-melting processing of 316L stainless steel. Phase transitions and variations in interfacial force were taken into account in this model. The modified phase-field method was applied to trace the melt–gas interface. The results showed that keyhole formed in molten pool under recoil pressure, and that there were some differences in the temperature distribution and flow behavior inside and outside the keyhole. In addition, the dimension and surface morphology of the molten pool and keyhole depth altered and gradually stabilized during the process. Moreover, droplet spatter formation at rear of molten pool proceeded roughly as follows: the backward ejection of melt vapor would induce a depression in molten pool and a bump on the molten pool surface, the bump moved backward and subsequently a liquid column formed, then the liquid column formed a neck and gradually pinched off, resulting in the droplet spatter. Furthermore, the characteristic morphology of the scan track and dimension of the molten pool were obtained through experiments, which showed good agreement with the simulation results.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Computational study of the ECN spray C via one-way coupling of internal nozzle flow and ensuing spray

Here, in this study, computational fluid dynamics simulations of the Engine Combustion Network Spray C injector were performed to investigate the effect of the internal nozzle flow on the development of the ensuing spray in automotive fuel injectors. A set of simulation best practices was first developed to achieve an accurate representation of the internal nozzle flow. Detailed, spatiotemporally defined information was extracted at the injector’s orifice exit and stored in maps that were subsequently employed to initialize a Lagrangian spray by means of a static, one-way coupling (OWC) approach. To highlight the impact of the in-nozzle flow on the spray, the OWC approach was compared with the conventional rate-of-injection (ROI) approach, for which the spray parcels are commonly initialized using a blob injection model. The results indicated that, using the ROI approach, considerable evaporation was observed within the plume in the near-nozzle region. On the other hand, the OWC approach showed evidence of evaporation farther downstream and at the plume periphery. The different behavior observed with the two approaches was mostly due to substantial differences in fuel mass distribution. The liquid fuel concentration predicted by the OWC approach matched well with X-ray tomography measurements of projected fuel mass per unit volume, in terms of both magnitude and distribution. In contrast, an unphysical distribution of fuel mass characterized by an extremely low liquid concentration was predicted by the ROI approach. In the far-field, the effect of the in-nozzle flow was found to be weaker as the spray penetrated and interacted with the ambient gas. In this region, the OWC and ROI approaches provided similar predictions of vapor penetration, spray morphology, and mixing-related characteristics.

33 ADVANCED PROPULSION SYSTEMS↗

NASA NTRS1980

A note on the revised galactic neutron spectrum of the Ames collaborative study

Energy distributions of the neutron dose equivalents in the 0.1 to 300 Mev interval for the Ames and Hess spectra are compared. The Ames spectrum shows no evaporation peak, moves the bulk of the flux away from the region of elastic collision and spreads it more evenly over higher energies. The neutron spectrum in space does not seem to hear out the Ames model. Emulsion findings on all manned missions of the past consistently indicate that evaporation events are a prolific source of neutrons in space.

Schaefer, H. J.↗

DOE OSTI2020

Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model

A first-principles prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through the Lennard-Jones (LJ) potential contains all experimental phases in which nanoparticles are effectively described as quasi hard spheres. We report a phase diagram consisting of 53 equilibrium phases, whose stability is quite insensitive to the microscopic details of the potentials, thus giving rise to some type of universality. Furthermore, we show that binary lattices may be understood as consisting of certain particle clusters, i.e., motifs, that provide a generalization of the four conventional Frank–Kasper polyhedral units. Our results show that metastable phases share the very same motifs as equilibrium phases. Finally, we discuss the connection with packing models, phase diagrams with repulsive potentials, and the prediction of likely experimental superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Seasonal and Interannual Variations of Evaporation and their Relations with Precipitation, Net Radiation, and Net Carbon Accumulation for the Gediz Basin Area

A model combining the rate of carbon assimilation with water and energy balance equations has been run using satellite and ancillary data for a period of 60 months (January 1986 to December 1990). Calculations for the Gediz basin area give mean annual evaporation as 395 mm, which is composed of 45% transpiration, 42% soil evaporation and 13% interception. The coefficient of interannual variation of evaporation is found to be 6%, while that for precipitation and net radiation are, respectively, 16% and 2%, illustrating that net radiation has an important effect in modulating interannual variation of evaporation. The mean annual water use efficiency (i.e., the ratio of net carbon accumulation and total evaporation) is ca. 1 g/sq m/mm, and has a coefficient of interannual variation of 5%. A comparison of the mean water use efficiency with field observations suggests that evaporation over the area is utilized well for biomass production. The reference crop evaporation for irrigated areas has annual mean and coefficient of variation as, respectively, 1176 mm and 3%. The total evaporation during three summer months of peak evaporation (June-August) is estimated to be about 575 mm for irrigated crops like maize and cotton. Seasonal variations of the fluxes are presented.

Choudhury, Bhaskar J.↗

DOE OSTI2025

Microphysics Dominates Sub‐Cloud Rain Evaporation in Trade Cumuli Over Barbados

This study investigates the microphysical and thermodynamic influences on North Atlantic trade-cumulus rain evaporation in the sub-cloud layer over Barbados from January to November 2020. Using radar observations and a 1-D model, the results reveal that microphysical properties, namely geometric mean diameter (D g ) and raindrop concentration, primarily control evaporation processes under conditions of limited thermodynamic variability. Thermodynamic factors like cloud base height and relative humidity exert a smaller influence due to their narrow observed ranges. Small D g leads to rapid increases in rain evaporation fraction (REF), as small drops evaporate completely, while larger D g yields slower, more gradual REF changes. Frequent weak-rain cases reduce the mean evaporation flux, whereas infrequent intense-rain events substantially enhance it. These findings highlight the pivotal role of microphysical variability in shaping sub-cloud evaporation in this trade cumulus regime, while thermodynamic effects may be more important in other environments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Uptake of N 2 O 5 by aqueous aerosol unveiled using chemically accurate many-body potentials

The reactive uptake of N 2 O 5 to aqueous aerosol is a major loss channel for nitrogen oxides in the troposphere. Despite its importance, a quantitative picture of the uptake mechanism is missing. Here we use molecular dynamics simulations with a data-driven many-body model of coupled-cluster accuracy to quantify thermodynamics and kinetics of solvation and adsorption of N 2 O 5 in water. The free energy profile highlights that N 2 O 5 is selectively adsorbed to the liquid–vapor interface and weakly solvated. Accommodation into bulk water occurs slowly, competing with evaporation upon adsorption from gas phase. Leveraging the quantitative accuracy of the model, we parameterize and solve a reaction–diffusion equation to determine hydrolysis rates consistent with experimental observations. We find a short reaction–diffusion length, indicating that the uptake is dominated by interfacial features. The parameters deduced here, including solubility, accommodation coefficient, and hydrolysis rate, afford a foundation for which to consider the reactive loss of N 2 O 5 in more complex solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗