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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 1,783 records · Page 99
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Modeling Superlattices of Dipolar and Polarizable Semiconducting Nanoparticles

We present an analytical model to describe the stability of arbitrary semiconducting nanoparticle (NP) superlattices as a function of the dipole and polarizability of their constituents. We first validate our model by comparison with density functional theory calculations of simple cubic superlattices of small CdSe NPs, and we show the existence of a regime, relevant to experiments, where NP interactions are predominantly dipole-like. Here, we then apply our model to binary superlattices and find striking differences between the stable geometries of lattices composed of polarizable and nonpolarizable NPs. Finally, we discuss the interplay of dipolar and ligand-ligand interactions in determining the stability of NP superlattices.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Preliminary Saturn Atmospheric Density Results From Cassini's Final Plunge

The Cassini spacecraft made its final descent into the planet Saturn on September 15, 2017, capping a twenty year mission full of scientific discoveries. The high gain antenna was held on Earth-point until torques from atmospheric drag caused the spacecraft to lose line-of-sight lock with Earth. The Doppler data collected during the final plunge contains information about the spacecraft’s acceleration due to atmospheric drag, and therefore, the density of Saturn’s atmosphere. In this work, we present preliminary analysis of the end of mission Doppler data and its implications regarding the density of Saturn’s upper atmosphere. Are construction of the spacecraft’s final trajectory is discussed and used to fit a model of Saturn’s atmosphere to the Doppler data taken during the final plunge. The Cassini navigation team’s experience flying the spacecraft through the final five low altitude Saturn periapses is also discussed in the context of atmospheric drag and density models.

Roth, Duane↗
DOE OSTI2020

Final Report for Tech-X Corporations’s contribution to Enhancing Understanding of High Energy Density Plasmas from Wire Array and Solid Liner Implosions Using Fluid Modeling with Kinetic Closures

Recent results from experiments and simulation of magnetically driven pulsed power liners have explored the role of the early-time electrothermal instability in the evolution of the magneto-Rayleigh-Taylor instability. Our focus will be on understanding the development of such instabilities and the potential stabilization mechanisms via electron thermal conduction, viscosity, and large magnetic fields which we expect could play a significant role in supporting the success of the MagLIF program. Experiments have shown that studies of high-energy density plasmas from wire-array implosions require physics modeling that goes well beyond simple models such as ideal magnetohydrodynamics. The goal of this work is to provide increased understanding of these experiments by employing simulations with a multi-fluid extended-MHD model which uses kinetic closures for thermal conduction, resistivity and viscosity. We will use codes easily available to the wider research community, including university students, with a secondary goal of providing the community with well-benchmarked tools capable of advanced modeling of high-energy-density plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Sensible-Enthalpy-Based Conditional Moment Closure Model for Homogeneous Charge Compression Ignition with Temperature Inhomogeneity

Abstract This paper presents a sensible-enthalpy-based conditional moment closure (CMC) model for homogeneous charge compression ignition (HCCI) with temperature inhomogeneity. The focus of study is placed on the effects of a conditioning variable on the prediction of heat release rates and developing the mixing models for sensible enthalpy, a reacting scalar. The sensible-enthalpy-based CMC model is validated a priori with 2-D direct numerical simulation (DNS) data for HCCI, and compared with the total-enthalpy-based formulation. Sensible enthalpy is shown to be strongly correlated with temperature, which makes sensible enthalpy well suited for a conditioning variable in CMC for HCCI. Results show that sensible-enthalpy-based CMC performs well for the prediction of heat release rates for all temperature stratification levels investigated in this study, while total-enthalpy-based CMC leads to the overprediction of heat release rates when the temperature stratification level is high. While conditional fluctuations of species mass fractions are substantial, sensible-enthalpy-based CMC is found to accurately estimate heat release rates during ignition, as well as reaction rates of key species, due to substantially suppressed conditional temperature fluctuations. The mapping closure models for the probability density function (PDF) and conditional dissipation rates of sensible enthalpy are proposed. The proposed models are found to capture the characteristics of reactive scalar mixing.

42 ENGINEERING↗
DOE OSTI2025

A Comprehensive Machine Learning Model for Metal–Ligand Binding Prediction: Applications in Chemistry and Biology

A machine-learning (ML) model that predicts metal–ligand binding constants was developed using the open-source Chemprop software. The model was trained on over 30,000 experimental log K 1 values, which include both protonation and metal–ligand stability constants, comprising over 3500 ligands and 10 2 metal ions from 73 total elements, thus generalizing beyond existing limited approaches, which focus only on specific metals or ligand families. The best-performing model included a combination of SMILES-based molecular representations along with descriptors for the metal ion and experimental conditions. It had an external test R 2 value of 0.942, and MAE value of 0.834. A “SMILES-only” simpler version also produced accurate predictions and preserved the binding trends, serving as a quick and easily accessible alternative for users without computational expertise. The SMILES-only model performed comparably to density functional theory (DFT) calculations but utilized a fraction of the computational resources. The model was successfully applied across diverse domains, including bioinorganic chemistry, heavy metal remediation, and sensor development and demonstrated its effectiveness as a rapid and reliable screening tool for both academic and industrial uses.

Ligands↗
DOE OSTI2024

Simulation and measurement of beam-induced heating of ceramic vacuum chambers

In this article, we summarize recent theoretical and experimental studies of the impedance and beam-induced heating of titanium-coated ceramic vacuum chambers used in the NSLS-II injection kickers. The impedance was calculated using the field matching theory assuming planar approximation and compared with the mpedanceake2 code. For the coating thickness of a few microns, we demonstrated that the beam-induced power is dissipated in the titanium coating and that the longitudinally averaged two-dimensional power density is approximated by an analytical expression, thus allowing the use of a simplified model of the power density as input for the code to simulate the temperature distribution with realistic nonuniform thickness of the Ti coating. For a few values of the NSLS-II beam current, we measured the beam-induced heating of two ceramic chambers using thermal sensors installed along the chamber and compared the measurement results with the simulations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
NASA NTRS1987

Use of the 4D-Global Reference Atmosphere Model (GRAM) for space shuttle descent design

The method of using the Global Reference Atmosphere Model (GRAM) mean and dispersed atmospheres to study skipout/overshoot requirements, to characterize mean and worst case vehicle temperatures, study control requirements, and verify design was discussed. Landing sites in these analyses range from 65 N to 30 S, while orbit inclinations vary from 20 deg to 98 deg. The primary concern was that they cannot use as small vertical steps in the reentry calculation as desired because the model predicts anomalously large density shear rates for very small vertical step sizes. The winds predicted by the model are not satisfactory. This is probably because they are geostrophic winds and because the model has an error in the computation of winds in the equatorial regions.

Mccarty, S. M.↗
NASA NTRS1993

Modeling the Europa plasma torus

The existence of a torus of plasma generated by sputtering from Jupiter's satellite Europa has long been suspected but never yet convincingly demonstrated. Temperature profiles from Voyager plasma observations indicate the presence of hot, possibly freshly picked-up ions in the general vicinity of the orbit of Europa, which may be interpreted as evidence for a local plasma torus. Studies of ion partitioning in the outer regions of the Io torus reveal that the oxygen to sulfur mixing ratio varies with radial distance; this may indicates that oxygen-rich matter is injected from a non-Io source, most probably Europa. We have constructed a quantitative model of a plasma torus near the orbit of Europa which takes into account plasma input from the Io torus, sputtering from the surface of Europa, a great number of ionization and charge exchange processes, and plasma loss by diffusive transport. When the transport time is chosen so that the model's total number density in consistent with the observed total plasma density, the contribution from Europa is found to be significant although not dominant. The model predicts in detail the ion composition, charge states, and the relative fractions of hot Europa-generated and (presumed) cold Io-generated ions. The results are generally consistent with observations from Voyager and can in principle (subject to limitations of data coverage) be confirmed in more detail by Ulysses.

Schreier, Ron↗
NASA NTRS1991

Big bang nucleosynthesis - The standard model and alternatives

The standard homogeneous-isotropic calculation of the big bang cosmological model is reviewed, and alternate models are discussed. The standard model is shown to agree with the light element abundances for He-4, H-2, He-3, and Li-7 that are available. Improved observational data from recent LEP collider and SLC results are discussed. The data agree with the standard model in terms of the number of neutrinos, and provide improved information regarding neutron lifetimes. Alternate models are reviewed which describe different scenarios for decaying matter or quark-hadron induced inhomogeneities. The baryonic density relative to the critical density in the alternate models is similar to that of the standard model when they are made to fit the abundances. This reinforces the conclusion that the baryonic density relative to critical density is about 0.06, and also reinforces the need for both nonbaryonic dark matter and dark baryonic matter.

Schramm, David N.↗
NASA NTRS1990

Kinetic equilibria of plasma shear layers

The analysis of plasma beam and shear problems in magnetic fields is usually based on a hydromagnetic fluid model. In a low-density collisionless plasma, however, the kinetic effects of the plasma, such as finite Larmor radius effects, are not yet clearly understood. In this paper, the kinetic equilibria of plasma shears in a uniform and fixed magnetic field, with full ion motion, are discussed by solving the Vlasov equation with a given electric field and drift velocity. In this model, the ion density profile through the plasma shear layer is quite different from the one predicted by a hydromagnetic model. As a result of a complicated ion gyromotion through the shear layer, single- and double-humped ion density profiles are obtained. The dependence on the temperature and the strength of the shear will be discussed. The results show a significant difference between positive and negative shears.

Cai, D.↗
NASA NTRS2003

Self-Consistent Large-Scale Magnetosphere-Ionosphere Coupling: Computational Aspects and Experiments

Both external and internal phenomena impact the terrestrial magnetosphere. For example, solar wind and particle precipitation effect the distribution of hot plasma in the magnetosphere. Numerous models exist to describe different aspects of magnetosphere characteristics. For example, Tsyganenko has developed a series of models (e.g., [TSYG89]) that describe the magnetic field, and Stern [STER75] and Volland [VOLL73] have developed an analytical model that describes the convection electric field. Over the past several years, NASA colleague Khazanov, working with Fok and others, has developed a large-scale coupled model that tracks particle flow to determine hot ion and electron phase space densities in the magnetosphere. This model utilizes external data such as solar wind densities and velocities and geomagnetic indices (e.g., Kp) to drive computational processes that evaluate magnetic, electric field, and plasma sheet models at any time point. These models are coupled such that energetic ion and electron fluxes are produced, with those fluxes capable of interacting with the electric field model. A diagrammatic representation of the coupled model is shown.

Newman, Timothy S.↗
DOE OSTI2017

Probing the Origin of Interfacial Carriers in SrTiO 3 –LaCrO 3 Superlattices

Emergent phenomena at complex oxide interfaces could provide the basis for a wide variety of next-generation devices, including photovoltaics and spintronics. To date, detailed characterization and computational modeling of interfacial defects, cation intermixing, and film stoichiometry have helped to explain many of the novel behaviors observed at a single heterojunction. Unfortunately, many of the techniques employed to characterize a single heterojunction are less effective for a superlattice made up of a repeating series of interfaces that induce collective interfacial phenomena throughout a film. However, these repeating interfaces present an untapped opportunity to introduce an additional degree of complexity, such as confined electric fields, that cannot be studied in a single heterojunction. In this work, we explore the properties of SrTiO3-LaCrO3 superlattices to understand the role of defects, including variations in cation stoichiometry of individual layers of the superlattice, intermixing across interfaces, and interfacial oxygen vacancies. Using x-ray photoelectron spectroscopy (XPS) and scanning transmission electron microscopy electron energy-loss spectroscopy (STEM-EELS), we quantify the stoichiometry of individual layers of the superlattice and determine the degree of intermixing in these materials. By comparing these results to both density functional theory (DFT) models and STEM-EELS measurements of the Ti and Cr valence in each layer of the superlattice, we correlate different types of defects with the associated materials properties of the superlattice. We show that a combination of ab initio modeling and complementary structural characterization methods can offer unique insight into structure-property relationships in many oxide superlattice systems.

36 MATERIALS SCIENCE↗
NASA NTRS2023

Modeling Sea Ice Albedo and Transmittance Measurements With A Fully-Coupled Radiative Transfer Model

A rigorous treatment of the sea ice medium has been incorporated in the advanced Coupled Ocean-Atmosphere Radiative Transfer (COART) model. The inherent optical properties (IOPs) of brine pockets and air bubbles over the 0.25-4.0 μm spectral region are parameterized as a function of the vertical profile of the sea ice physical properties (temperature, salinity and density). We test the model performance using available albedo and transmittance measurements collected during the Impacts of Climate on the Ecosystems and Chemistry of the Arctic Pacific Environment (ICESCAPE) and the Surface Heat Budget of the Arctic Ocean (SHEBA) field campaigns. The observations are adequately simulated when at least three layers are used to represent bare (first-year and multi-year) ice, including a thin top layer characterized by low density and high scattering. Two layers can be sufficient to model isolated cases of multi-year ice, and apply well to ponded ice except for shallow ponds over thick ice. The albedo and transmittance of ponded ice in the visible are mainly determined by the optical properties of the ice underlying the water layer used to model the pond. Sensitivity results indicate that the air volume or ice density has the largest impact on the simulated fluxes. Possible contamination from light-absorbing impurities, such as black carbon or ice algae, is also implemented in the model and is able to effectively reduce the albedo and transmittance in the visible spectrum to further improve the model-observation agreement. The agreement between the observed and modeled spectra validates the parameterization of the sea ice IOPs, and endorses COART as an accurate tool for radiation studies in the cryosphere.

Coupled Ocean-9 Atmosphere Radiative Transfer (COA↗
NASA NTRS1979

Comparison of calculated and measured ion densities on the dayside of Venus

Data from the Pioneer Venus ion mass spectrometers are compared with model calculations of the ion density distributions appropriate for daytime conditions. The model assumes diffusive equilibrium upper boundary conditions for the major ions (O2(+), O(+), CO2(+), He(+), and H(+)); the agreement between the calculated and measured gross behavior of these ions is reasonably good except for H(+), which may be influenced strongly by convective transport processes. The distributions of five minor ions (C(+), N(+), NO(+), CO(+), and N2(+)) are also calculated for the chemically controlled region (less than approximately 200 km); the agreements are, in general, poor, an indication that the present understanding of the Venus minor ion chemistry is still incomplete.

Nagy, A. F.↗
DOE OSTI2019

A Novel Statistical Method for Measuring the Temperature–Density Relation in the IGM Using the b – N Hi Distribution of Absorbers in the Ly α Forest

We propose a new method for determining the thermal state of the intergalactic medium based on Voigt profile decomposition of the Lyα forest. The distribution of Doppler parameter and column density (b–N H i distribution) is sensitive to the temperature–density relation T = T 0 (ρ/ρ 0 ) γ-1 , and previous work has inferred T 0 and γ by fitting its low-b cutoff. This approach discards the majority of available data and is susceptible to systematics related to cutoff determination. We introduce an approach that exploits all information encoded in the b – N H i distribution by modeling its entire shape. We apply kernel density estimation to discrete absorption lines to generate model probability density functions, and then we use principal component decomposition to create an emulator that can be evaluated anywhere in thermal parameter space. We introduce a Bayesian likelihood based on these models enabling parameter inference via Markov Chain Monte Carlo. The method's robustness is tested by applying it to a large grid of thermal history simulations. By conducting 160 mock measurements, we establish that our approach delivers unbiased estimates and valid uncertainties for a 2D ( T 0 , γ) measurement. Furthermore, we conduct a pilot study applying this methodology to real observational data at z = 2. Using 200 absorbers, equivalent in path length to a single Lya forest spectrum, we measure $\mathrm{log}{T}_{0}={4.092}_{-0.055}^{+0.050}$ and $\gamma ={1.49}_{-0.074}^{+0.073}$ in excellent agreement with cutoff fitting determinations using the same data. Our method is far more sensitive than cutoff fitting, enabling measurements of log T 0 and γ with precision on $\mathrm{log}{T}_{0}$ (γ) nearly two (three) times higher for current data set sizes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Improved electron collisional line broadening for low-temperature ions and neutrals in plasma modeling

In this study, electron collisional broadening of observed spectral lines depends on plasma electron temperature and density. Including this effect in models of measured spectra is necessary to determine plasma conditions; however, computational limits make accurate line broadening treatments difficult to implement in large-scale plasma modeling efforts. In this paper, we report on improvements to the treatment of electron collisional line broadening and illustrate this with calculations using the Los Alamos ATOMIC code. We implement the Dimitrijevic and Konjevic modified semi-empirical model Dimitrijevic and Konjevic (1986 Astron. and Astrophy. 163 297 and 1987 Astron. Astrophys. 172 345), which we amend by employing oscillator strengths from Hartree–Fock calculations. This line broadening model applies to near-neutral plasmas with electron temperatures of Te ~ 1 eV and electron densities of N e ~10 17 cm -3 . We evaluate the D.K.-inspired model against the previous hydrogenic approach in ATOMIC through comparison to NIST-rated measurements for selected neutral and singly-ionized Ca, O, Fe, and Sn lines using both fine-structure and configuration-averaged oscillator strengths. The new D.K.-inspired model is significantly more accurate than the previous hydrogenic model and we find the use of configuration-averaged oscillator strengths a good approximation for applications such as LIBS (laser induced breakdown spectroscopy), for which we demonstrate the use of the D.K.-inspired model.

74 ATOMIC AND MOLECULAR PHYSICS↗