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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Energy and exergy analysis of a novel multiple-effect vapor chamber distillation system for high-salinity wastewater treatment

A novel modular thermally-driven multiple-effect vapor chamber distillation (MVCD) system is presented for compact and portable desalination applications. The MVCD system consists of several vapor chambers connected in series with the condenser section of the upstream vapor chambers serving as the evaporator section of the following effect. A heat transfer model accounting for the major thermal resistances was developed to predict the heat transfer and distilled water production rates. A mass transfer analysis was performed to evaluate the effect of the accumulation of the non-condensable gasses within the chambers. An exergy analysis was also conducted to quantify the efficiency of the system from the viewpoint of the second law of thermodynamics. It was found that for a fixed number of effects, increasing the hot-end temperature increased the distillation rate and decreased the second law efficiency. On the other hand, increasing the number of effects at a fixed hot-end temperature resulted in increased distillation rate and second law efficiency. The increased salinity of the feed water resulted in smaller distillation rates and greater second law efficiency. For all the cases, it was found that sensible heat recovery from the discharging fluids could improve the gained output ratio (GOR) and the second law efficiency by about 10%. Here, the quantitatively, at a hot-end temperature of 70°C, feed water salinity of 35 ppt and recovery ratio of 36%, the MVCD system with six effects and energy recovery from the discharging fluids yielded a GOR of 5.0 and a second law efficiency of 3.8%.

42 ENGINEERING↗
DOE OSTI2018

CAUSES: Attribution of Surface Radiation Biases in NWP and Climate Models near the U.S. Southern Great Plains

Abstract Many Numerical Weather Prediction (NWP) and climate models exhibit too warm lower tropospheres near the midlatitude continents. The warm bias has been shown to coincide with important surface radiation biases that likely play a critical role in the inception or the growth of the warm bias. This paper presents an attribution study on the net radiation biases in nine model simulations, performed in the framework of the CAUSES project (Clouds Above the United States and Errors at the Surface). Contributions from deficiencies in the surface properties, clouds, water vapor, and aerosols are quantified, using an array of radiation measurement stations near the Atmospheric Radiation Measurement Southern Great Plains site. Furthermore, an in‐depth analysis is shown to attribute the radiation errors to specific cloud regimes. The net surface shortwave radiation is overestimated in all models throughout most of the simulation period. Cloud errors are shown to contribute most to this overestimation, although nonnegligible contributions from the surface albedo exist in most models. Missing deep cloud events and/or simulating deep clouds with too weak cloud radiative effects dominate in the cloud‐related radiation errors. Some models have compensating errors between excessive occurrence of deep cloud but largely underestimating their radiative effect, while other models miss deep cloud events altogether. Surprisingly, even the latter models tend to produce too much and too frequent afternoon surface precipitation. This suggests that rather than issues with the triggering of deep convection, cloud radiative deficiencies are related to too weak convective cloud detrainment and too large precipitation efficiencies.

54 ENVIRONMENTAL SCIENCES↗
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↗
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↗
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↗
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↗
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↗
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↗
DOE OSTI2026

Flow Boiling Pressure Drop Characteristics of Next-generation Refrigerants in a Micro‑fin Copper Tube

This paper presents experimental frictional pressure-drop data for flow boiling of R-410A, R-134a, and next-generation alternatives R-454C, R-455A, R-1234yf, and R-1234ze(E) in a horizontal micro-fin copper tube. Tests were conducted over a range of mass fluxes and evaporation temperatures to characterize refrigerant-dependent two-phase pressure-drop behavior. The results show that frictional pressure gradient increased with mass flux and vapor quality and generally increased as evaporation temperature decreased, with liquid viscosity strongly affecting the observed trends. Among the evaluated correlations, the Goto et al. (2001) model gave the best overall agreement with the measurements before optimization. Further optimization of the Kuo and Wang (1996) and Goto et al. (2001) models reduced the overall mean absolute deviation to below 15%, with the optimized Goto (2001) model providing the most consistent predictions across all six refrigerants. The results support improved pressure-drop prediction and evaporator design for next-generation refrigerants in micro-fin tubes.

Hu, Yifeng [ORNL] (ORCID:0000000242875185)↗
DOE OSTI2024

Can general circulation models (GCMs) represent cloud liquid water path adjustments to aerosol–cloud interactions?

Abstract. General circulation models (GCMs), unlike other lines of evidence, indicate that anthropogenic aerosols cause a global-mean increase in cloud liquid water path (ℒ) and thus a negative adjustment to radiative forcing of the climate by aerosol–cloud interactions. In part 1 of this series of papers, we showed that this is true even in models that reproduce the negative correlation observed in present-day internal variability in ℒ and cloud droplet number concentration (Nd). We studied several possible confounding mechanisms that could explain the noncausal cloud–aerosol correlations in GCMs and that possibly contaminate observational estimates of radiative adjustments. Here, we perform single-column and full-atmosphere GCM experiments to investigate the causal model-physics mechanisms underlying the model radiative adjustment estimate. We find that both aerosol–cloud interaction mechanisms thought to be operating in real clouds – precipitation suppression and entrainment evaporation enhancement – are active in GCMs and behave qualitatively in agreement with physical process understanding. However, the modeled entrainment enhancement has a negligible global-mean effect. This raises the question of whether the GCM estimate is incorrect due to parametric or base-state representation errors or whether the process understanding gleaned from a limited set of canonical cloud cases is insufficiently representative of the diversity of clouds in the real climate. Regardless, even at limited resolution, the GCM physics appears able to parameterize the small-scale microphysics–turbulence interplay responsible for the entrainment enhancement mechanism. We suggest ways to resolve tension between current and future (storm-resolving) global modeling systems and other lines of evidence in synthesis climate projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Modeling of heat transfer, fluid flow and solidification microstructure of nickel-base superalloy fabricated by laser powder bed fusion

Laser-Powder Bed Fusion (L-PBF), an additive manufacturing process, produces a distinctive microstructure that closely resembles the weld metal microstructure but at a much finer scale. The solidification parameters, particularly temperature gradient and solidification rate, are important to study the as-built microstructure. In the present paper, a computational framework with meso-scale resolution is developed for L-PBF of Inconel ® 718 (IN718), a Ni-base superalloy. The framework combines a powder packing model based on Discrete Element Method and a 3-D transient heat and fluid flow simulation. The latter, i.e., the molten pool model, captures the interaction between laser beam and individual powder particles including free surface evolution, surface tension and evaporation. The solidification parameters, calculated from the temperature fields, are used to assess the solidification morphology and grain size using existing theoretical models. The IN718 coupon built by L-PBF are characterized using optical and scanning electron microscopies. Finally, the experimental data of molten pool size and solidification microstructure are compared to the corresponding simulation results.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamic Modeling and Simulation of a Subcritical Coal-Fired Power Plant under Load-Following Conditions

Dynamic models for power plants that capture realistic general process trends and effects of manipulated variables are needed to improve load-following, while minimizing carbon footprint. In this work, a dynamic modeling approach and simulation results for subcritical coal-fired power plant components are presented. These encompass simulation of the dynamics in the fireside, including the effects of fuel, air combustion, and the dynamics of the entire waterside and power generation sections. This model development enables the simulation and analysis of the important short and long-time scale dynamics of components such as heaters, evaporative loop, and power generation units. Furthermore, additional variables in the power generation section are introduced to improve model accuracy, extending the prediction capability of subcritical power plant models and opening new opportunities for research in operator training, optimization, and advanced model-based controller design that are based on these models. The change in process gain for different ramp rates associated with disturbance signals that affect process variables is also explored and a correlation developed. This provides opportunities to study disturbance rejection control implementation and adaptation for scenarios with such variations in ramp rates. The prediction capabilities of selected components are compared to data available in literature, with the obtained root mean squared error ranges that reflect the model performance and quality of predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Modelling evapotranspiration during precipitation deficits: Identifying critical processes in a land surface model

Surface fluxes from land surface models (LSMs) have traditionally been evaluated against monthly, seasonal or annual mean states. The limited ability of LSMs to reproduce observed evaporative fluxes under water-stressed conditions has been previously noted, but very few studies have systematically evaluated these models during rainfall deficits. We evaluated latent heat fluxes simulated by the Community Atmosphere Biosphere Land Exchange (CABLE) LSM across 20 flux tower sites at sub-annual to inter-annual timescales, in particular focusing on model performance during seasonal-scale rainfall deficits. The importance of key model processes in capturing the latent heat flux was explored by employing alternative representations of hydrology, leaf area index, soil properties and stomatal conductance. We found that the representation of hydrological processes was critical for capturing observed declines in latent heat during rainfall deficits. By contrast, the effects of soil properties, LAI and stomatal conductance were highly site-specific. Whilst the standard model performs reasonably well at annual scales as measured by common metrics, it grossly underestimates latent heat during rainfall deficits. A new version of CABLE, with a more physically consistent representation of hydrology, captures the variation in the latent heat flux during seasonal-scale rainfall deficits better than earlier versions, but remaining biases point to future research needs. Lastly, our results highlight the importance of evaluating LSMs under water-stressed conditions and across multiple plant functional types and climate regimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials and Approaches for Mitigation of SOFC Cathode Degradation in SOFC Power Systems

Perovskites such as doped lanthanum manganite and cobaltite have been used successfully as a cathode material in SOFC power systems operating between 700-1000°C. The electrodes, however, remain prone to degradation in presence of Cr containing gas atmosphere under systems operating conditions. Cathode in SOFCs is considered as one of the largest contributors of electrochemical performance degradations, leading to significant increase in ohmic and non-ohmic losses as well as interfacial compound formation. These degradations are mostly irreversible due to permanent changes to chemical and morphological alterations in the electrodes, resulting in the blockage of triple phase boundary (TPB) sites and decrease in oxygen reduction reactions (ORR). Fundamental mechanistic understanding has been developed to elucidate the reaction pathways of electrode poisoning in electronically conducting electrodes (LSM) as well as mixed ionic and electronically conducting electrodes (LSCF). The overall goal of this program has been identification and development of cost effective solutions to mitigate electrode degradations under “real world” systems operating conditions. The overall technological innovations and impact from this work are: The research provides an understanding of the degradation mechanism and cost-effective approaches for implementation in SOFC systems; Develop mitigation processes utilizing low cost getters using conventional synthesis and fabrication route; Develop tailored high surface area powders and coatings for high Cr capture capacity under systems operating conditions; >Developed computational models to understand mechanistic behavior; Experimentally measure rate of Cr evaporation from chromia and alumina forming alloys under SOFC operating conditions; Developed conditions to minimize Cr evaporation from balance-of-plant alloys; This innovation will support the development of getter platform to capture both intrinsic and extrinsic impurities present in air; and, Applications under wide operating temperature range (500-900°C) as well for wide high-temperature electrochemical systems (SOFC, SOEC, and OTM). The work has been successfully developed, validated experimentally and implemented. Successful technology transfer of this knowledge with industrial partners has been accomplished and the getters have been independently tested and validated under their systems operating conditions. The innovation will also find application in related high temperature electrochemical systems such as OTM and SOEC for the prevention of Cr assisted performance degradation. The proposed approach for Cr capture can also be applied to oxy-combustion and other advanced combustion techniques for the reduction of Cr vapor in the exhaust gas stream. This fundamental knowledge gained also has led to the path forward for developing advanced getters for capturing more than one contaminant in air.

01 COAL, LIGNITE, AND PEAT↗