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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Magnetic structure of the crust

The bibuniqueness aspect of geophysical interpretation must be constrained by geological insight to limit the range of theoretically possible models. An additional step in depth understanding of the relationship between rock magnetization and geological circumstances on a grand scale is required. Views about crustal structure and the distribution of lithologies suggests a complex situation with lateral and vertical variability at all levels in the crust. Volcanic, plutonic, and metamorphic processes together with each of the observed anomalies. Important questions are addressed: (1) the location of the magnetic bottom; (2) whether the source is a discrete one or are certain parts of the crust cumulatively contributing to the overall magnetization; (3) if the anomaly to some recognizable surface expression is localized, how to arrive at a geologically realistic model incorporating magnetization contrasts which are realistic; (3) in the way the primary mineralogies are altered by metamorphism and the resulting magnetic contracts; (4) the effects of temperature and pressure on magnetization.

Wasilewski, P.↗
NASA NTRS1993

Meso-Beta scale numerical simulation studies of terrain-induced jet streak mass/momentum perturbations

The Control-B simulation experiment was designed to improve on the Control-A experiment performed with the GMASS model. This experiment addressed several inadequacies with the first smooth terrain numerical simulation by including: (1) increased nested-grid resolution to better define the simulated gravity waves, (2) increased horizontal diffusion to remove outflow boundary condition noise, and (3) the use of reanalyzed rawinsonde data and surface observations in the initial state to increase the definition of the observed jet streak as well as other low-level features. A smoothed-terrain dry simulation with the nested-grid GMASS model has revealed many important aspects of the processes which resulted in the generation of gravity waves in the region and time when and where they were observed. However, the vertical structure, number, and characteristics of the waves are still quite different from observed waves as diagnosed thus necessitating future improved simulations. However, this control simulation has produced substantial insight into processes which occur on many spatial scales over a 30 hour time period thus allowing one to draw promising inferences as to the mechanisms for the complex process which occurred in nature during the CCOPE case study. The theoretical aspects of the project have focus on understanding the nature of the ageostrophic circulations which are produced in idealized models of the atmosphere in which the troposphere is modeled in one of two ways. The first model assumes that the lower atmosphere can be represented as a single layer of homogeneous fluid whose upper surface is free to exhibit vertical displacement. Two-dimensional internal convergence (divergence) occurring during the adjustment to an asymptotic equilibrium state from an ageostrophic initial state whose momentum structure is representative of a midlatitude localized zonal wind anomaly will cause the free upper surface of the homogeneous atmosphere to rise (fall), and therefore the response can be viewed as being physically three-dimensional. The second model assumes that the troposphere can be represented by an unbounded continuously stratified Boussinesq fluid of constant Brunt-Vaisala frequency N, where the vertical gradient of the basic state potential temperature profile allows for the existence of vertically propagating internal inertia-gravity waves.

Lin, Yuh-Lang↗
NASA NTRS2010

Towards Global Simulation of Irrigation in a Land Surface Model: Multiple Cropping and Rice Paddy in Southeast Asia

Agricultural land use significantly influences the surface water and energy balances. Effects of irrigation on land surface states and fluxes include repartitioning of latent and sensible heat fluxes, an increase in net radiation, and an increase in soil moisture and runoff. We are working on representing irrigation practices in continental- to global-scale land surface simulation in NASA's Global Land Data Assimilation System (GLDAS). Because agricultural practices across the nations are diverse, and complex, we are attempting to capture the first-order reality of the regional practices before achieving a global implementation. This study focuses on two issues in Southeast Asia: multiple cropping and rice paddy irrigation systems. We first characterize agricultural practices in the region (i.e., crop types, growing seasons, and irrigation) using the Global data set of monthly irrigated and rainfed crop areas around the year 2000 (MIRCA2000) dataset. Rice paddy extent is identified using remote sensing products. Whether irrigated or rainfed, flooded fields need to be represented and treated explicitly. By incorporating these properties and processes into a physically based land surface model, we are able to quantify the impacts on the simulated states and fluxes.

Beaudoing, Hiroko Kato↗
DOE OSTI2025

Diffusion Monte Carlo Study of the Structure and Spectroscopy of H 3 O –

A potential energy surface for H 3 O – has been developed based on the NN+(MOB-ML) approach we developed for studies of complexes of OH – with two or three water molecules. Unlike those systems, H 3 O – has two low-energy isomers, H – ·H 2 O and OH – ·H 2 , which differ in energy by less than 2.5 kcal mol –1 , and which are separated by a barrier of roughly 4.5 kcal mol –1 . We find that by training the NN+(MOB-ML) model using structures based on diffusion Monte Carlo (DMC) simulations initiated in the two potential minima, we are able to obtain a potential surface that describes both isomers. Using these potentials, the structure and spectra of H 3 O – and its deuterated analogues are investigated using DMC. These calculations show that the ground state wave function for H 3 O – is mainly localized in the H – ·H 2 O minimum in the potential, with a small amount of the probability amplitude (<5%) in the region of the OH – ·H 2 minimum. The delocalization of the wave function into the secondary minimum is lowered by deuteration of the water molecule, while replacing H – with D – increases the isomerization due to the shortening of the average distance between the hydride ion and the hydrogen atom in water to which it is bound. Introducing one quantum of excitation in the H – ···H 2 O stretching vibration increases the amount of isomerization, while the isomerization decreases with additional excitation of this mode. Excitation of the free OH stretch in the water molecule also increases the amount of isomerization, while excitation of the out-of-plane bending vibration suppresses the isomerization. Furthermore, the effects of partial deuteration on the frequencies for these vibrations are also explored.

Chemical structure↗
DOE OSTI2021

High‐efficiency adsorption of various heavy metals by tea residue biochar loaded with nanoscale zero‐valent iron

Abstract Nanoscale zero‐valent iron (nZVI) loaded on tea residue biochar activated with phosphoric acid composites was synthesized. This adsorbent can efficiently adsorb multiple heavy metal ions such as Pb (II), Cr (III), Cu (II), and Ni (II) simultaneously. The adsorption process was found to follow the pseudo‐second‐order kinetic model. Equilibrium adsorption capacities reached 288.18, 162.34, 242.72, and 267.22 mg·g −1 for Pb(II), Cr(III), Cu(II), and Ni(II), respectively. The common interfering ions exhibited lower influence on its adsorption capacity. The adsorption mechanism includes reduction, ion exchange, surface complexation and precipitation. Furthermore, the waste adsorbent was converted into a catalyst in situ, which could catalyze the degradation of Congo red by establishing an electron transfer pathway. This research provides a new concept for the sustainable utilization of industrial tea residues and the harmless treatment of waste nZVI composite adsorbents.

Liu, Shuang↗
DOE OSTI2023

Numerical Modeling of Air-Blast Suppression as a Function of Explosive-Charge Burial Depth

As a chemical explosion is buried, the mechanism for acoustic wave generation transitions from fully gas-generated at the surface to completely spall-induced at full containment depth. The fully gas-generated and completely spall-induced signals in the acoustic waveform are well described; however, the transition between these two end-members eludes numerical modeling because of the complex phenomena that are involved. The phenomena of crater formation and explosive cloud evolution are simulated using an Eulerian hydrocode that incorporates geomaterials with strength and porosity. Having accurately modeled these phenomena, we can confidently predict the propagation and relative strength of the gas-generated and spall-induced pulses in the recorded acoustic waveform. The numerical predictions agree with observations from the historical Stagecoach experiment as well as modern recordings from the Source Physics Experiment. In particular, the peak pressure p generated by an explosion is initially due to the gas-generated mechanism and decays with scaled depth of burial d s (depth d scaled by the cube-root of explosive yield w 1/3 ) as exp(-d s ) but then transitions near a scaled depth of 6 m/ton 1/3 to the spall-generated mechanism in which the decay is d$_{s}^{-7/4}$. This decay form is related to the strong ground-motion attenuation relationship that affects spall strength. So these results can improve seismoacoustic inverse models for the explosive source that need to account for the gas-generated and spall-induced signals and their effect on peak pressures and other acoustic signal features.

58 GEOSCIENCES↗
DOE OSTI2024

Unifying Quantum Materials Modeling and Experiments: The Role of Machine Learning Interatomic Potentials

Computational experiments have emerged as a powerful complement to traditional experiments in the design of new materials. The development of machine learning (ML) and deep learning techniques, combined with database construction and data mining, has significantly enhanced traditional quantum mechanical methods. This synergy enables the rapid development of structure-property relationships. In this talk, I will discuss our recent efforts in applying Machine Learning Interatomic Potentials (MLIAPs) to accelerate materials modeling across various material classes and challenging applications where traditional methods fall short. First, I will highlight the success of MLIAPs in accurately modeling the melting behavior of complex materials. Our results demonstrate high fidelity with experimental observations and also with calculated reference melting temperatures. In the second application, I will discuss how MLIAPs are trained and applied to elucidate the interplay between segregation tendencies and surface reconstructions in CuNi alloys under oxidizing conditions. A key factor in the success of these MLIAP applications is the design of minimalistic yet flexible datasets along with a computational framework for training MLIAPs.

Saidi, Wissam↗
NASA NTRS1974

Crossed beam study of the reaction O/+/ + N2 yields NO/+/ + N

The kinematics of the reaction O(+)(4 S) + N2 yields NO(+) + N were studied using crossed molecular beams. Product angular and energy distributions were measured for the initial relative translational energy range from 1.5 to 15.8 eV. The products are formed in their ground electronic states. The product distributions are described, with some deviations, by the spectator stripping model. No evidence was found for a persistent complex or for a second mechanism. A scattering chamber study of 0 deg lab was made of the related reactions 15N(+) + 14NO yields 15N14N(+), 15NO(+), 14NO(+). The results obtained are discussed in terms of possible surface hopping effects.

Smith, G. P. K.↗
NASA NTRS1975

Skylab M518 multipurpose furnace convection analysis

An analysis was performed of the convection which existed on ground tests and during skylab processing of two experiments: vapor growth of IV-VI compounds growth of spherical crystals. A parallel analysis was also performed on Skylab experiment indium antimonide crystals because indium antimonide (InSb) was used and a free surface existed in the tellurium-doped Skylab III sample. In addition, brief analyses were also performed of the microsegregation in germanium experiment because the Skylab crystals indicated turbulent convection effects. Simple dimensional analysis calculations and a more accurate, but complex, convection computer model, were used in the analysis.

Bourgeois, S. V.↗
NASA NTRS1982

Evaluation and development of satellite inferences of convective storm intensity using combined case study and thunderstorm model simulations

Observational requirements for predicting convective storm development and intensity as suggested by recent numerical experiments are examined. Recent 3D numerical experiments are interpreted with regard to the relationship between overshooting tops and surface wind gusts. The development of software for emulating satellite inferred cloud properties using 3D cloud model predicted data and the simulation of Heymsfield (1981) Northern Illinois storm are described as well as the development of a conceptual/semi-quantitative model of eastward propagating, mesoscale convective complexes forming to the lee of the Rocky Mountains.

Cotton, W. R.↗
NASA NTRS1985

Numerical Estimation of the Curvature of Biological Surfaces

Many biological systems may profitably be studied as surface phenomena. A model consisting of isotropic growth of a curved surface from a flat sheet is assumed. With such a model, the Gaussian curvature of the final surface determines whether growth rate of the surface is subharmonic or superharmonic. These properties correspond to notions of convexity and concavity, and thus to local excess growth and local deficiency of growth. In biological models where the major factors controlling surface growth are intrinsic to the surface, researchers thus gained from geometrical study information on the differential growth undergone by the surface. These ideas were applied to an analysis of the folding of the cerebral cortex, a geometrically rather complex surface growth. A numerical surface curvature technique based on an approximation to the Dupin indicatrix of the surface was developed. A metric for comparing curvature estimates is introduced, and considerable numerical testing indicated the reliability of this technique.

Todd, P. H.↗
NASA NTRS2009

African Easterly Jet: Structure and Maintenance

This article investigates the African Easterly Jet (AEJ), its structure and the forcings contributing to its maintenance, critically revisiting previous work which attributed the maintenance of the jet to soil moisture gradients over tropical Africa. A state-of-the-art global model in a high-end computer framework is used to produce a 3-member 73-year ensemble run forced by observed SST to represent the Control run. The AEJ as produced by the Control is compared with the representation of the AEJ in the European Center for Medium Range Forecast Reanalyses (ERA-40) and other observational data sets and found very realistic. Five Experiments are then performed, each represented by sets of 3-member 22 year long (1980-2001) ensemble runs. The goal of the Experiments is to investigate the role of meridional soil moisture gradients, different land surface properties and orography. Unlike previous studies, which have suppressed soil moisture gradients within a highly idealized framework (i.e., the so-called bucket model), terrestrial evaporation control is here achieved with a highly sophisticated landsurface treatment and with an extensively tested and complex methodology. The results show that the AEJ is suppressed by a combination of absence of meridional evaporation gradients over Africa and constant vegetation, even if the individual forcings taken separately do not lead to the AEJ disappearance, but only its modification. Moreover, the suppression of orography also leads to a different circulation in which there is no AEJ. This work suggests that it is not just soil moisture gradients, but a unique combination of geographical features present only in northern tropical Africa, which causes and maintains the jet.

Wu, Man-Li C.↗
NASA NTRS2010

FUN3D Grid Refinement and Adaptation Studies for the Ares Launch Vehicle

This paper presents grid refinement and adaptation studies performed in conjunction with computational aeroelastic analyses of the Ares crew launch vehicle (CLV). The unstructured grids used in this analysis were created with GridTool and VGRID while the adaptation was performed using the Computational Fluid Dynamic (CFD) code FUN3D with a feature based adaptation software tool. GridTool was developed by ViGYAN, Inc. while the last three software suites were developed by NASA Langley Research Center. The feature based adaptation software used here operates by aligning control volumes with shock and Mach line structures and by refining/de-refining where necessary. It does not redistribute node points on the surface. This paper assesses the sensitivity of the complex flow field about a launch vehicle to grid refinement. It also assesses the potential of feature based grid adaptation to improve the accuracy of CFD analysis for a complex launch vehicle configuration. The feature based adaptation shows the potential to improve the resolution of shocks and shear layers. Further development of the capability to adapt the boundary layer and surface grids of a tetrahedral grid is required for significant improvements in modeling the flow field.

Bartels, Robert E.↗
NASA NTRS2010

Probabilistic Design and Analysis Framework

PRODAF is a software package designed to aid analysts and designers in conducting probabilistic analysis of components and systems. PRODAF can integrate multiple analysis programs to ease the tedious process of conducting a complex analysis process that requires the use of multiple software packages. The work uses a commercial finite element analysis (FEA) program with modules from NESSUS to conduct a probabilistic analysis of a hypothetical turbine blade, disk, and shaft model. PRODAF applies the response surface method, at the component level, and extrapolates the component-level responses to the system level. Hypothetical components of a gas turbine engine are first deterministically modeled using FEA. Variations in selected geometrical dimensions and loading conditions are analyzed to determine the effects of the stress state within each component. Geometric variations include the cord length and height for the blade, inner radius, outer radius, and thickness, which are varied for the disk. Probabilistic analysis is carried out using developing software packages like System Uncertainty Analysis (SUA) and PRODAF. PRODAF was used with a commercial deterministic FEA program in conjunction with modules from the probabilistic analysis program, NESTEM, to perturb loads and geometries to provide a reliability and sensitivity analysis. PRODAF simplified the handling of data among the various programs involved, and will work with many commercial and opensource deterministic programs, probabilistic programs, or modules.

Strack, William C.↗
NASA NTRS2014

Development of a Higher Fidelity Model for the Cascade Distillation Subsystem (CDS)

Significant improvements have been made to the ACM model of the CDS, enabling accurate predictions of dynamic operations with fewer assumptions. The model has been utilized to predict how CDS performance would be impacted by changing operating parameters, revealing performance trade-offs and possibilities for improvement. CDS efficiency is driven by the THP coefficient of performance, which in turn is dependent on heat transfer within the system. Based on the remaining limitations of the simulation, priorities for further model development include: center dot Relaxing the assumption of total condensation center dot Incorporating dynamic simulation capability for the buildup of dissolved inert gasses in condensers center dot Examining CDS operation with more complex feeds center dot Extending heat transfer analysis to all surfaces

Perry, Bruce↗
NASA NTRSDate not supplied

Efficient and Accurate Terrain Integration & Application to Modeling and Simulation of Planetary Landing Systems

As planetary spacecraft landing system complexity increases, pre-flight performance assessments include correspondingly more detailed and complex models that represent the various environmental elements and vehicle subsystems. Specifically, the relevance and criticality of planetary terrain modeling in the context of precision landing and hazard avoidance (PL&HA) has become evident as both commercial and national agencies return to the Lunar surface and beyond.

Terrain↗
NASA NTRS2019

Mars Atmospheric Chemistry Simulations with the GEM-Mars General Circulation Model

General Circulation Models with interactive physical and chemistry processes are the state-of-the-art tools for an integrated view and understanding of the Martian atmosphere and climate system. The GEM-Mars model currently includes 16 tracers for chemical composition and applies a fully online, interactive calculation of the photo- and gas phase chemistry of carbon dioxide (CO2) and water vapor (H2O). These species largely control the chemical composition of the neutral Mars atmosphere through their photolysis products and their subsequent interactions. Water vapor undergoes a complex cycle on Mars as it is transported and interacts with ice reservoirs both at the planet's surface and at water ice clouds, which in turn provide radiative feedbacks. In the photochemical cycles involving CO2 and H2O, the abundances of 5 species have been reported by previous investigations with significant spatio-temporal coverage: CO2, H2O, CO, O3 and H2O2. This paper presents the current status of the atmospheric chemistry simulations in GEM-Mars by comparing them to a selection of these observational datasets as well as to oxygen dayglow emission from O2(a1∆g). The results are consistent with previous model-data comparisons and illustrate that the water cycle and the photochemistry are well implemented in the model. In particular, the simulation of the key reservoir species H2O2 provides a good match to the available data. Model-data biases for ozone columns and oxygen airglow are related to the simulated water vapor vertical profile, as these species have important column contributions from vertical layers at the top of the hygropause.

F Daerden↗
DOE OSTI2023

Epitaxial Design of Complex Nickelates as Electrocatalysts for the Oxygen Evolution Reaction

Abstract The oxygen evolution reaction (OER) is a crucial process in electrochemical water splitting, a promising technology to renewably yield hydrogen gas from water. Designing and developing earth‐abundant, efficient, and stable OER electrocatalysts to replace the most widely used but scarce RuO 2 and IrO 2 are thus of critical interest. Recently, ABO 3 ‐structured perovskite oxides, especially rare‐earth nickelates, are extensively studied for their potential use as OER electrocatalysts. In particular, the epitaxial synthesis of complex oxide thin films allows flexible and precise control over the materials so that their structure–stability–property relationships can be established. Using nickelate thin films as model systems, this review illustrates how epitaxial design allows researchers to test different hypotheses and proposed descriptors, as well as formulate new design principles. Following a brief introduction to the background of OER mechanisms, proposed activity descriptors, and synthesis methods, various epitaxial design strategies are surveyed including strain tuning, composition control, surface termination/orientation selection, defect engineering, and interface design. These have led to precise control over the atomic structures and electronic properties of nickelates which in turn determine their electrochemical performance. Finally, the remaining challenges and perspectives toward a deeper understanding and use of complex oxides as OER catalysts are discussed.

Choi, Min‐Ju↗