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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
DOE OSTI2017

Thermal pressure in the cold neutral medium of nearby galaxies

Dynamic and thermal processes regulate the structure of the multiphase interstellar medium (ISM), and ultimately establish how galaxies evolve through star formation. Thus, to constrain ISM models and better understand the interplay of these processes, it is of great interest to measure the thermal pressure (P{sub th}) of the diffuse, neutral gas. By combining [C ii] 158 μm, H i, and CO data from 31 galaxies selected from the Herschel KINGFISH sample, we have measured thermal pressures in 534 predominantly atomic regions with typical sizes of ∼1 kiloparsec. We find a distribution of thermal pressures in the P{sub th}/k∼10{sup 3}--10{sup 5} K cm{sup −3} range. For a sub-sample of regions with conditions similar to those of the diffuse, neutral gas in the Galactic plane, we find thermal pressures that follow a log-normal distribution with a median value of P{sub th}/k ≈ 3600 K cm{sup −3}. These results are consistent with thermal pressure measurements using other observational methods. We find that P{sub th} increases with radiation field strength and star formation activity, as expected from the close link between the heating of the gas and the star formation rate. Our thermal pressure measurements fall in the regime where a two-phase ISM with cold and warm neutral media could exist in pressure equilibrium. Finally, we find that the midplane thermal pressure of the diffuse gas is about ∼30% of the vertical weight of the overlying ISM, consistent with results from hydrodynamical simulations of self-regulated star formation in galactic disks.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

2-D Modeling of Nanoscale MOSFETs: Non-Equilibrium Green's Function Approach

We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Electron-electron interaction is treated within Hartree approximation by solving NEGF and Poisson equations self-consistently. For the calculations presented here, parallelization is performed by distributing the solution of NEGF equations to various processors, energy wise. We present simulation of the "benchmark" MIT 25nm and 90nm MOSFETs and compare our results to those from the drift-diffusion simulator and the quantum-corrected results available. In the 25nm MOSFET, the channel length is less than ten times the electron wavelength, and the electron scattering time is comparable to its transit time. Our main results are: (1) Simulated drain subthreshold current characteristics are shown, where the potential profiles are calculated self-consistently by the corresponding simulation methods. The current predicted by our quantum simulation has smaller subthreshold slope of the Vg dependence which results in higher threshold voltage. (2) When gate oxide thickness is less than 2 nm, gate oxide leakage is a primary factor which determines off-current of a MOSFET (3) Using our 2-D NEGF simulator, we found several ways to drastically decrease oxide leakage current without compromising drive current. (4) Quantum mechanically calculated electron density is much smaller than the background doping density in the poly silicon gate region near oxide interface. This creates an additional effective gate voltage. Different ways to. include this effect approximately will be discussed.

Svizhenko, Alexei↗
NASA NTRS2004

Active Flow Control on a Boundary-Layer-Ingesting Inlet

Boundary layer ingestion (BLI) is explored as means to improve overall system performance for Blended Wing Body configuration. The benefits of BLI for vehicle system performance benefit are assessed with a process derived from first principles suitable for highly-integrated propulsion systems. This performance evaluation process provides framework within which to assess the benefits of an integrated BLI inlet and lays the groundwork for higher-fidelity systems studies. The results of the system study show that BLI provides a significant improvement in vehicle performance if the inlet distortion can be controlled, thus encouraging the pursuit of active flow control (AFC) as a BLI enabling technology. The effectiveness of active flow control in reducing engine inlet distortion was assessed using a 6% scale model of a 30% BLI offset, diffusing inlet. The experiment was conducted in the NASA Langley Basic Aerodynamics Research Tunnel with a model inlet designed specifically for this type of testing. High mass flow pulsing actuators provided the active flow control. Measurements were made of the onset boundary layer, the duct surface static pressures, and the mass flow through the duct and the actuators. The distortion was determined by 120 total pressure measurements located at the aerodynamic interface plane. The test matrix was limited to a maximum freestream Mach number of 0.15 with scaled mass flows through the inlet for that condition. The data show that the pulsed actuation can reduce distortion from 29% to 4.6% as measured by the circumferential distortion descriptor DC60 using less than 1% of inlet mass flow. Closed loop control of the actuation was also demonstrated using a sidewall surface static pressure as the response sensor.

Gorton, Susan Althoff↗
NASA NTRS2017

Emulation of Condensed Fuel Flames Using a Burning Rate Emulator (BRE) in Microgravity

The Burning Rate Emulator (BRE) is a gaseous fuel burner developed to emulate the burning of condensed phase fuels. The current study details several tests at the NASA Glenn 5-s drop facility to test the BRE technique in microgravity conditions. The tests are conducted for two burner diameters, 25 mm and 50 mm respectively, with methane and ethylene as the fuels. The ambient pressure, oxygen content and fuel flow rate are additional parameters. The microgravity results exhibit a nominally hemispherical flame with decelerating growth and quasi-steady heat flux after about 5 seconds. The BRE burner was evaluated with a transient analysis to assess the extent of steady-state achieved. The burning rate and flame height recorded at the end of the drop are correlated using two steady-state purely diffusive models. A higher burning rate for the bigger burner as compared to theory indicates the significance of gas radiation. The effect of the ambient pressure and oxygen concentration on the heat of gasification are also examined.

flames↗
DOE OSTI2015

Phase-field simulations of GaN growth by selective area epitaxy from complex mask geometries

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. The model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. The model provides a route to optimize masks and processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Plant transpiration and groundwater dynamics in water‐limited climates: Impacts of hydraulic redistribution

Abstract The role of groundwater in sustaining plant transpiration constitutes an important but not well‐understood aspect of the interactions between groundwater, vegetation, the land surface, and the atmosphere. The effect of the hydraulic redistribution (HR) process by plant roots on the interplay between plant transpiration and groundwater dynamics under water‐limited climates is investigated by using the Variable Infiltration Capacity Plus (VIC+) land surface model. Numerical experiments, with or without explicitly considering HR, are conducted on soil columns over a range of groundwater table depths (GWTDs) under different vegetative land covers, soil types, and precipitation conditions. When HR is not included, this study obtains transpiration–GWTD relationships consistent with those from watershed studies that do not include HR. When HR is included, the transpiration–GWTD relationships are modified. The modification introduced by HR is manifested in the soil moisture of the root zone. The mechanism of HR is explained by detailing the roles of the hydraulically redistributed water, the upward diffusion of soil water, and the daytime root uptake. We have found that HR is particularly important in water‐limited climates under which plants have high transpiration demand. At the beginning stage of a dry period, HR modulates the severe impacts that climate has on plant transpiration. Only after a prolonged dry period, impacts of HR are lessened when the groundwater table drops below the depth of water uptake by roots and are diminished when plant transpiration is decoupled from groundwater dynamics.

Luo, Xiangyu↗
DOE OSTI2015

Classical density functional theory for methane adsorption in metal‐organic framework materials

Natural gas is considered as a promising alternative to petroleum as the next generation of primary transportation fuel owing to relatively smaller carbon footprint and lower SO x /NO x emissions and to fast developments of shale gas in recent years. Since the volumetric energy density of methane amounts to only about 1% of that of gasoline at ambient conditions, natural gas storage represents one of the key challenges for prevalent deployment of natural gas vehicles. In this work, we present a molecular thermodynamic model potentially useful for high‐throughput screening of nanoporous materials for natural gas storage. We investigate methane adsorption in a large library of metal‐organic frameworks (MOFs) using four versions of classical density functional theory (DFT) and calibrate the theoretical predictions with extensive simulation data for total gas uptake and delivery capacity. In combination with an extended excess entropy scaling method, the classical DFT is also used to predict the self‐diffusion coefficients of the confined gas in several top‐ranked MOFs. The molecular thermodynamic model has been used to identify promising MOF materials and possible variations of operation parameters to meet the Advanced Research Projects Agency‐Energy (ARPA‐E) target set by the U.S. Department of Energy for natural gas storage. © 2015 American Institute of Chemical Engineers AIChE J , 61: 3012–3021, 2015

Fu, Jia↗
DOE OSTI2014

Bridging the Transition from Mesoscale to Microscale Turbulence in Numerical Weather Prediction Models

With a focus towards developing multiscale capabilities in numerical weather prediction models, the specific problem of the transition from the mesoscale to the microscale is investigated. For that purpose, idealized one-way nested mesoscale to large-eddy simulation (LES) experiments were carried out using the Weather Research and Forecasting model framework. It is demonstrated that switching from one-dimensional turbulent diffusion in the mesoscale model to three-dimensional LES mixing does not necessarily result in an instantaneous development of turbulence in the LES domain. However, very large fetches are needed for the natural transition to turbulence to occur. The computational burden imposed by these long fetches necessitates the development of methods to accelerate the generation of turbulence on a nested LES domain forced by a smooth mesoscale inflow. To that end, four new methods based upon finite amplitude perturbations of the potential temperature field along the LES inflow boundaries are developed, and investigated under convective conditions. Each method accelerated the development of turbulence within the LES domain, with two of the methods resulting in a rapid generation of production and inertial range energy content associated to microscales that is consistent with non-nested simulations using periodic boundary conditions. The cell perturbation approach, the simplest and most efficient of the best performing methods, was investigated further under neutral and stable conditions. Successful results were obtained in all the regimes, where satisfactory agreement of mean velocity, variances and turbulent fluxes, as well as velocity and temperature spectra, was achieved with reference non-nested simulations. In contrast, the non-perturbed LES solution exhibited important energy deficits associated to a delayed establishment of fully-developed turbulence. The cell perturbation method has negligible computational cost, significantly accelerates the generation of realistic turbulence, and requires minimal parameter tuning, with the necessary information relatable to mean inflow conditions provided by the mesoscale solution.

17 WIND ENERGY↗
DOE OSTI2015

Reversible Exsolution of Nanometric Fe 2 O 3 Particles in BaFe 2-x (PO 4 ) 2 (0 ≤ x ≤ 2/3):The Logic of Vacancy Ordering in Novel Metal-Depleted Two-Dimensional Lattices

We show here that the exsolution of Fe 2+ ions out of two-dimensional (2D) honeycomb layers of BaFe 2 (PO 4 ) 2 into iron-deficient BaFe 2–x (PO 4 ) 2 phases and nanometric α-Fe 2 O 3 (typically 50 nm diameter at the grain surface) is efficient and reversible until x = 2/3 in mild oxidizing/reducing conditions. It corresponds to the renewable conversion of 12 wt % of the initial mass into iron oxide. After analyzing single crystal X-ray diffraction data of intermediate members x = 2/7, x = 1/3, x = 1/2 and the ultimate Fe-depleted x = 2/3 term, we then observed a systematic full ordering between Fe ions and vacancies (V Fe ) that denote unprecedented easy in-plane metal diffusion driven by the Fe 2+ /Fe 3+ redox. Besides the discovery of a diversity of original depleted triangular ∞ {Fe 2/3+ 2–x O 6 } topologies, we propose a unified model correlating the x Fe-removal and the experimental Fe/V Fe ordering into periodic one-dimensional motifs paving the layers, gaining insights into predictive crystahemistry of complex low dimensional oxides. When we increased the x values it led to a progressive change of the materials from 2D ferromagnets (Fe2+) to 2D ferrimagnets (Fe2/3+) to antiferromagnets for x = 2/3 (Fe3+).

Alcover, Ignacio Blazquez↗
DOE OSTI2026

The effect of relative humidity and temperature on the response of stomatal conductance to vapor pressure deficit in tropical trees

Understanding how leaf gas exchange responds to changes in vapor pressure deficit (VPD) is key to predicting tropical forest resilience to climate change. Stomata regulate leaf water and CO2 diffusion, and respond to changes in temperature and relative humidity (RH), two drivers of VPD. At high temperatures, the cuticular pathway may also become significant and participate in the overall leaf conductance. Here, we measured gas exchange under light and dark conditions to investigate the stomatal and cuticular responses to temperature and RH on detached branches in five tropical tree species. Leaf conductance in the dark, when stomata are essentially closed, was not markedly impacted by temperature and RH, suggesting a minimal response of the cuticular pathway to these conditions. We compared six steady-state conductance models incorporating different effects of photosynthesis and evaporative demand on stomatal control. All models performed well (residual standard deviation, σ, < 0.025 mol m-2 s-1), but the best-fitting model (σ = 0.017 mol m-2 s-1) used a nonlinear relationship between photosynthesis and stomatal conductance and incorporated RH rather than vapor pressure difference. All models overestimated the steady-state conductance at high RH. Furthermore, leaf conductance immediately increased after a decrease in RH (wrong-way response), but not after an increase in leaf temperature. This suggests that the mechanisms underlying stomatal response to VPD need further investigation. The non-linear coupling between photosynthetic rate and stomatal conductance indicates a sharper physiological response than previously acknowledged.

Lamour, Julien↗
DOE OSTI2021

Microstructural and infiltration properties of woven preforms during chemical vapor infiltration

Interface-resolved direct numerical simulations (DNSs) of chemical vapor infiltration (CVI) have been performed over a range of furnace-operating conditions (Thiele moduli) and for practical woven preform geometries. A level-set method is used to resolve the geometry of the initial preform at tow scale. The interface between the vapor and solid phase is then evolved in time through the entire CVI densification cycle, fully resolving the time-varying topology between the two phases. In contrast to previous level-set methods for CVI simulation, the physical reaction and diffusion processes govern the level-set movement in the current approach. The surface deposition kinetics is described by the usual one-step model. In this paper, the DNS data are used to study the evolving porosity, surface-to-volume ratio, and flow infiltration properties (permeability and effective diffusivities). Additionally, comparisons are made to popularly-assumed structure functions and the standard, Kozeny–Carmen porous media model commonly employed in modeled CFD simulations of CVI. The virtual DNS experiments reveal a Thiele modulus and preform geometry (fabric layup) dependence which the existing microstructural and infiltration models are not able to describe throughout the entire densification process. The DNS-based, woven geometry-specific correlations can be applied directly to mean-field, furnace-scale CFD simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The Application of an Evolutionary Programming Process to a Simulation of the ETEX Large-Scale Airborne Dispersion Experiment

Abstract Airborne tracer simulations are typically performed using a dispersion model driven by a high-resolution meteorological model. Besides solving the dynamic equations of momentum, heat, and moisture on the resolved model grid, mesoscale models must account for subgrid-scale fluxes and other unresolved processes. These are estimated through parameterization schemes of eddy diffusion, convection, and surface interactions, and they make use of prescribed parameters set by the user. Such “free” model parameters are often poorly constrained, and a range of plausible values exists for each. Evolutionary programming (EP) is a process to improve the selection of the parameters. A population of simulations is first run with a different set of parameter values for each member, and the member judged most accurate is selected as the “parent” of a new “generation.” After a number of iterations, the simulations should approach a configuration that is best adapted to the atmospheric conditions. We apply the EP process to simulate the first release of the 1994 European Tracer Experiment (ETEX) project, which comprised two experiments in which a tracer was released in western France and sampled by an observing network. The EP process is used to improve a simulation of the RAMS mesoscale weather model, with weather data collected during ETEX being used to “score” the individual members according to how well each simulation matches the observations. The meteorological simulations from before and after application of the EP process are each used to force a dispersion model to create a simulation of the ETEX release, and substantial improvement is observed when these are validated against sampled tracer concentrations.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

Status of the CNRS-LCSR program on high pressure droplet vaporization and burning

Depending on the surrounding flow and thermodynamic conditions, a single droplet may experience several gasification regimes, ranging from the envelope flame regime to pure vaporization. In practical situations, such as rocket propulsion or diesel combustion, the size distribution of droplets is, at best, bimodal, so that the possibility exists for the simultaneous presence of various regimes. For example, very small droplets are transported by the gas phase with zero relative velocity. This picture validates then the spherical symmetry hypothesis applied to the droplet and to the diffusion flame enveloping it. On the other hand, for larger droplets, a relative velocity exists due to drag forces. The most important influence of forced convection on droplet burning is the possibility to extinguish globally the envelope flame, or to establish a flame stabilized in the wake region. The burning rates of these regimes differ strongly. The characteristic time of droplet gasification is also influenced by the surrounding pressure and temperature. A parametric investigation of single droplet burning regimes is then helpful in providing the necessary physical ideas for sub-grid models used in spray combustion numerical prediction codes. The CNRS-LCSR experimental program on droplet vaporization and burning deals with these various regimes: stagnant and convective monocomponent droplet burning convective mono and bicomponent droplet vaporization; high temperature convective mono and biocomponent droplet vaporization; burning regimes of hydrazine and hydroxyl-ammonium-nitrate based monopropellant droplets and the vaporization regimes of liquid oxygen droplets. Studies on interacting droplets and on liquid aluminum droplets will start in the near future. The influence of high pressure is a common feature of all these studies. This paper summarizes the status of the CNRS-LCSR program on the effects of high pressure on monocomponent single droplet burning and vaporization, and some recent results obtained under normal and reduced gravity conditions with suspended droplets are presented. In the work described here, parabolic flights of an aircraft is used to create a reduced gravity environment of the order of 10(exp -2) g.

Chauveau, Christian↗
DOE OSTI2014

Connecting the dots: Semi-analytical and random walk numerical solutions of the diffusion–reaction equation with stochastic initial conditions

We study a system with bimolecular irreversible kinetic reaction A+B→∅ where the underlying transport of reactants is governed by diffusion, and the local reaction term is given by the law of mass action. We consider the case where the initial concentrations are given in terms of an average and a white noise perturbation. Our goal is to solve the diffusion–reaction equation which governs the system, and we tackle it with both analytical and numerical approaches. To obtain an analytical solution, we develop the equations of moments and solve them approximately. To obtain a numerical solution, we develop a grid-less Monte Carlo particle tracking approach, where diffusion is modeled by a random walk of the particles, and reaction is modeled by annihilation of particles. The probability of annihilation is derived analytically from the particles' co-location probability. We rigorously derive the relationship between the initial number of particles in the system and the amplitude of white noise represented by that number. This enables us to compare the particle simulations and the approximate analytical solution and offer an explanation of the late time discrepancies. - Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Phase Field Modeling of Pressure Induced Densification in Solid Electrolytes

Adoption of dense and homogeneous solid electrolytes can possibly mitigate the propagation of lithium dendrites and enable lithium metal anodes. Application of external pressure helps to minimize the sintering temperature in oxide ceramics and can potentially densify softer sulfide electrolytes even under room temperature conditions. Here, a previously developed phase field-based computational scheme for predicting the high-temperature sintering-induced densification of oxide ceramic solid electrolytes is extended in the present context to capture the influence of external pressure for densifying solid electrolytes. Two different bulk deformation mechanisms, namely, "reorganization" and "creep deformation," are dominant under external pressure, which is different from the surface and grain-boundary diffusion-induced densification of solid electrolytes that occurs during high temperature sintering. External pressure also increases the points of contact between the particles, which further enhances the propensity of diffusion-induced sintering process. Results obtained from simulations indicate that densification under external pressure is independent of the solid electrolyte particle morphology. Finally, a phase map is generated between applied pressure and temperature for achieving complete densification of oxide ceramics, which can possibly guide the synthesis of thin and dense solid electrolyte separators.

25 ENERGY STORAGE↗
DOE OSTI2022

Current challenges in the physics of white dwarf stars

White dwarfs are a class of stars with unique physical properties. They present many challenging problems whose solution requires advanced theories of dense matter, state-of-the-art experimental techniques, and extensive computing efforts. New ground- and space-based observatories will soon provide an increasingly detailed view of white dwarf stars and reveal new phenomena that will challenge our models. This review is an introduction to the nature of white dwarfs, the physical processes that determine their structure and evolution, and the physical conditions they span. Here we discuss a wide variety of currently unsolved or partially resolved problems in their constitutive physics that are broadly related to equations of state, transport processes and opacities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modeling the molecular gas in NGC 6240

We present the first observations of H{sup 13}CN (1−0), H{sup 13}CO{sup +}(1−0), and SiO (2−1)in NGC 6240, obtained with the IRAM Plateau de Bure Interferometer. Combining a Markov Chain Monte Carlo code with Large Velocity Gradient (LVG) modeling, and with additional data from the literature, we simultaneously fit three gas phases and six molecular species to constrain the physical condition of the molecular gas, including mass−luminosity conversion factors. We find ∼10{sup 10}M{sub ⊙} of dense molecular gas in cold, dense clouds (T{sub k}∼10 K, n{sub H{sub 2}}∼10{sup 6} cm{sup −3}) with a volume filling factor <0.002, embedded in a shock heated molecular medium (T{sub k}∼2000 K, n{sub H{sub 2}}∼10{sup 3.6} cm{sup −3}), both surrounded by an extended diffuse phase (T{sub k}∼200 K, n{sub H{sub 2}}∼10{sup 2.5} cm{sup −3}). We derive a global α{sub CO}=1.5{sub 1.1}{sup 7.1} with gas masses log{sub 10}(M/[M{sub ⊙}])=10.1{sub 10.0}{sup 10.8}, dominated by the dense gas. We also find α{sub HCN}=32{sub 13}{sup 89}, which traces the cold, dense gas. The [{sup 12}C]/[{sup 13}C] ratio is only slightly elevated (98{sub 65}{sup 230}), contrary to the very high [CO]/[{sup 13}CO] ratio (300–500) reported in the literature. However, we find very high [HCN]/[H{sup 13}CN] and [HCO{sup +}]/[H{sup 13}CO{sup +}] abundance ratios (300{sub 200}{sup 500}) which we attribute to isotope fractionation in the cold, dense clouds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Theoretical and Experimental Study of Current from Non-Disintegrable Suspended Particles at a Rotating Disk Electrode

Understanding the current response at an electrode from suspended solid particles in an electrolyte is crucial for developing materials to be used in semi-solid electrodes for energy storage applications. Here, an analytical model is proposed to predict and understand the current response from non-disintegrable solid particles at a rotating disk electrode. The current is shown to be limited by a combination of ion diffusion within the solid particle and the mean residence time of the particle at the rotating disk electrode. This results in a relationship between current and angular frequency of I ∝ ω 3 / 4 , instead of the classical I ∝ ω 1 / 2 predicted by Levich theory. Specifically, the current response of Li 4 Ti 5 O 12 (LTO) microparticles suspended in a non-aqueous electrolyte of lithium hexafluorophosphate (LiPF 6 ) in ethylene carbonate: diethyl carbonate (EC:DEC) was determined experimentally and compared favorably with predictions from the proposed analytical model using fitting parameters consistent with the experimental conditions.

25 ENERGY STORAGE↗