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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Experimental Studies of Hydrogenation and Other Reactions on Surfaces Under Astrophysically Relevant Conditions

The goal of our project is to study hydrogen recombination reactions on solid surfaces under conditions that are relevant in astrophysics. Laboratory experiments were conducted using low-flux, cold atomic H and D beams impinging on a sample kept under ultra high vacuum conditions. Realistic analogues of interstellar dust grains were used. Our results show that current models for hydrogen recombination reactions have to be modified to take into account the role of activated diffusion of H on surfaces even at low temperature.

Vidali, Gianfranco↗
NASA NTRS2001

Simulation of the Effect of Realistic Space Vehicle Environments on Binary Metal Alloys

Simulations that assess the effect of space vehicle acceleration environments on the solidification of Pb-Sb alloys are reported. Space microgravity missions are designed to provide a near zero-g acceleration environment for various types of scientific experiments. Realistically. these space missions cannot provide a perfect environment. Vibrations caused by crew activity, on-board experiments, support systems stems (pumps, fans, etc.), periodic orbital maneuvers, and water dumps can all cause perturbations to the microgravity environment. In addition, the drag on the space vehicle is a source of acceleration. Therefore, it is necessary to predict the impact of these vibration-perturbations and the steady-state drag acceleration on the experiments. These predictions can be used to design mission timelines. so that the experiment is run during times that the impact of the acceleration environment is acceptable for the experiment of interest. The simulations reported herein were conducted using a finite element model that includes mass, species, momentum, and energy conservation. This model predicts the existence of "channels" within the processing mushy zone and subsequently "freckles" within the fully processed solid, which are the effects of thermosolutal convection. It is necessary to mitigate thermosolutal convection during space experiments of metal alloys, in order to study and characterize diffusion-controlled transport phenomena (microsegregation) that are normally coupled with macrosegregation. The model allows simulation of steady-state and transient acceleration values ranging from no acceleration (0 g). to microgravity conditions (10(exp -6) to 10(exp -3) g), to terrestrial gravity conditions (1 g). The transient acceleration environments simulated were from the STS-89 SpaceHAB mission and from the STS-94 SpaceLAB mission. with on-orbit accelerometer data during different mission periods used as inputs for the simulation model. Periods of crew exercise, quiet (no crew activity), and nominal conditions from STS-89 were used as simulation inputs as were periods of nominal. overboard water-dump, and free-drift (no orbit maneuvering operations) from STS-94. Steady-state acceleration environments of 0.0 and 10(exp -6) to 10(exp -1) g were also simulated, to serve as a comparison to the transient data and to assess an acceptable magnitude for the steady-state vehicle drag

Westra, Douglas G.↗
DOE OSTI2021

Carbonation of model cement pastes: The mineralogical origin of microstructural changes and shrinkage

This study explored the reactive processes of atmospheric carbonation and the consequences with respect to cementitious materials. Two model pastes were used: hydrated C{sub 3}S (including C-S-H and portlandite) and a paste prepared by hydrating a blend of C{sub 3}S and nanosilica (including C-S-H only). The two pastes were carbonated under accelerated conditions in the laboratory. The resulting mineralogical assemblage was examined using X-ray diffraction, thermogravimetric analysis and nuclear magnetic resonance. The microstructural changes were studied by X-ray tomography and porosimetry, and their macroscopic impacts were evaluated through gas diffusion and shrinkage measurements. The use of model pastes allowed for the evaluation of the change in solid volume induced by the carbonation of C-S-H. C-S-H decalcification and subsequent silica chain polymerisation were found responsible for carbonation shrinkage (and potentially cracking). Finally, the results highlight the protective role of portlandite: portlandite helped in limiting C-S-H decalcification and then reducing carbonation shrinkage and cracking.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-D-16A-07: Photobleaching Predicts Necrosis in Interstitial PDT

Purpose: Dosimetry for PDT has proven to be a challenge thus far, and for prediction of PDT outcome, a singlet oxygen model based on fundamental photophysical parameters has been developed. Previously, the photobleaching effect of photosensitizers was taken into account in the singlet oxygen explicit dosimetry model; here we report of direct measurements of photobleaching in the same model to assess the conditions under which implicit dosimetry using photobleaching can serve as an intermediate surrogate for PDT damage. Methods: Fluorescence spectra were measured interstitially in sensitized mouse tumors prior to after irradiation via a cylindrical diffuser. Photobleaching was determined by the relative decrease in fluorescence amplitude from the initial pre-treatment measurement. Spectra were analyzed by singular value decomposition to determine the photosensitizer concentration. Different photosensitizers were used to see the effect of photobleaching on PDT outcome and the impact of fluence on photobleaching. The drugs used were BPD (at two drug-light intervals), HPPH, and Photofrin. PDT outcome was determined by tumor necrosis radii measured upon sectioning and staining of treated tumors. Results: Post-PDT photosentizer concentrations were compared to initial pre-PDT photosensitizer concentrations, and the decrease was greater with a higher fluence measured during treatment. Furthermore, photobleaching and necrosis radius were found to be positively correlated. The relationship between photobleaching and necrosis radius is sensitizer-dependent, however the differences among sensitizers can be understood in terms of their respective photophysical parameters. Conclusions: Photobleaching is predictive of PDT outcome, but a comprehensive singlet oxygen model, has the potential to further improve the prediction of PDT outcome and the understanding of implicit dosimetry.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1975

A dynamic model for the time evolution of the modulated cosmic ray spectrum

A recently developed model predicts an energy dependent phase lag in the modulated cosmic ray density U(t) given by U(t) approximately equal to US (t - tau) where US is the solution to the Fokker-Planck equation under time independent conditions and tau is the average time spent by particles inside the modulating region. The delay times tau are functions of modulating parameters R (the radius of the modulating cavity), V (the solar wind velocity), and K (the effective average diffusion-coefficient which is a function of energy). This model is applied to predict the time evolution of the modulated cosmic ray proton spectrum over a simulated solar cycle. A modulation produced mostly by varying R over the solar cycle is less consistent with the observations.

Ogallagher, J. J.↗
DOE OSTI2020

A Particle-Based Conditional Sampling Scheme for the Simulation of Transport in Fractured Rock With Diffusion Into Stagnant Water and Rock Matrix

In situ experiments and field-scale characterization studies have pointed out that, in fractured crystalline media, groundwater flow is highly channelized. This implies that, at the scale of a single fracture, only part of the fracture surface area is in contact with flowing water, while the rest of in-plane water is essentially stagnant and can be accessed by solutes via molecular diffusion. Despite their importance for contaminant retention, to date, there are no numerical or analytical approaches that could be used to assess the implication of stagnant water zones on solute transport in realistic large-scale Discrete Fracture Network-based models. In this study, we present an efficient and flexible algorithm for the simulation of transport in fractured rock with diffusion into stagnant water and rock matrix. The algorithm is a generalization of a previously developed numerical framework for time domain particle tracking in sparsely fractured rock. The key of the generalization is that total time in fracture (τ f ) is first evaluated using a Monte Carlo sampling and then a second sampling is performed conditioned on τ f . The algorithm has been successfully validated against existing independent solutions and the implication of diffusion into stagnant water and secondary diffusion into the matrix has been assessed for a realistic modeling scenario. The results show that, due to diffusion into stagnant water, contaminants are more strongly retarded. This increased retention is more significant for sorbing species, as a larger number of sorption sites is accessible. A high sensitivity to the flowing channel/stagnant water zone geometry has also been observed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Accelerating dissipative particle dynamics simulations for soft matter systems

Dissipative particle dynamics (DPD) is a coarse-grained particle-based simulation method that offers microscopic-scale insights into soft matter systems. We present an efficient implementation of a DPD model for graphical processing units (GPUs). As implemented in the LAMMPS molecular dynamics package, it can run effectively on current-generation supercomputers which often have hybrid nodes containing multi-core CPUs and (one or more) GPUs. Using efficient communication of information between the CPUs and GPUs, DPD interactions can be computed on the GPU while other portions of a full simulation model (boundary conditions, constraints, bonded interactions, diagnostic calculations, etc.) can be performed on the CPU. Our GPU-enhanced runs show a speedup of up to 9.5× versus many-core CPU simulations, and can run scalably across thousands of compute nodes. We briefly discuss how the new GPU implementation was validated against the CPU version for thermodynamics, diffusion, and hydrodynamic behavior. We also highlight large-scale models which the faster DPD implementation has enabled, for studies of monolayer self-assembly and thin-film instabilities.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Magnetic storm characteristics of the thermosphere

Energy and diffusive mass transport associated with the thermospheric circulation are considered in a self-consistent, though mathematically relatively simple form to describe in a three-dimensional two-constituent model magnetic storm characteristics in composition (N2, O, and He), temperature and mass-density. It is shown that during disturbed conditions the latitudinal variations of composition and gas temperature T sub g reflect the local nature of the magnetic storm heat input assumed to be primarily confined to the auroral zones. Thereby T sub g and N2 increase, He decreases and O remains constant through the auroral zones at exospheric heights (due to the superposition of temperature and diffusion effects) in agreement with OGO-6 mass spectrometer measurements. In contrast, the magnetic storm response in the total mass density is characterized by a strong world-wide component and a relatively insignificant increase toward the poles with the density peak occurring between two (poles) and eight (equator) hours after the maximum energy input, in substantial agreement with satellite drag data.

Mayr, H. G.↗
NASA NTRS1976

A model study of diurnal behavior of the ionosphere and the protonosphere coupling

A new method to study dynamic behavior of the ionosphere-protonosphere coupling within the plasmasphere is developed and used to calculate ion distributions above 500 km using observed electron densities at 500 km. The method is based on the relation between the total magnetic flux tube content of H(+) above some reference height (e.g., 3000 km) and the H(+) flux at that height, which is uniquely determined by the coupled momentum and continuity equations for the quasi-steady state. The O(+) profile is perturbed from diffusive equilibrium only by ion drag with H(+). The time dependency is taken into account by applying self-consistent boundary conditions which are obtained from the solution of the time-dependent equation for the tube content of H(+). Calculations are carried out for two models. The first model deals with the ion dynamics in a tube of force which rotates with the earth. In the second model, effects of the cross-L plasma drifts are considered. Both models produce diurnal variations of H(+) and O(+) densities near 1000 km similar to observational results.

Marubashi, K.↗
NASA NTRS2005

An Empirical Model for Vane-Type Vortex Generators in a Navier-Stokes Code

An empirical model which simulates the effects of vane-type vortex generators in ducts was incorporated into the Wind-US Navier-Stokes computational fluid dynamics code. The model enables the effects of the vortex generators to be simulated without defining the details of the geometry within the grid, and makes it practical for researchers to evaluate multiple combinations of vortex generator arrangements. The model determines the strength of each vortex based on the generator geometry and the local flow conditions. Validation results are presented for flow in a straight pipe with a counter-rotating vortex generator arrangement, and the results are compared with experimental data and computational simulations using a gridded vane generator. Results are also presented for vortex generator arrays in two S-duct diffusers, along with accompanying experimental data. The effects of grid resolution and turbulence model are also examined.

Dudek, Julianne C.↗
DOE OSTI2025

Challenges and approaches to interpretive modeling of boundary plasma and neutral transport in a closed, pumped divertor

An experimental discharge from the DIII-D tokamak is modeled using the SOLPS-ITER code suite and compared against measurements in the pumped and relatively closed upper divertor. Uncertainties of boundary plasma simulations are identified by attempting to match code inputs to experimental conditions, including iteratively solving transport coefficients to match upstream experimental profiles using varying quantities of core particle flux, different pumping models, and various assumptions of ion thermal transport. Simulated boundary conditions for particle injection at the core interface are shown to be relevant to the plasma solution at the divertor targets, even if upstream transport is modified so that plasma profiles are comparatively similar, although seperatrix density is not held constant. When upstream plasma profiles are matched to experimental measurements by varying diffusive transport coefficients, using either poloidally symmetric or ballooning structure, the model finds a majority of injected energy being transported radially off the computational domain, in conflict with experimental radiated power measurements and heat flux measurements at the divertor target. Imposing a maximum thermal diffusivity or radially shifting the experimental separatrix location of the fitted profiles to increase power conducted to the targets by increasing the upstream electron temperature does not significantly modify this result. Including a thermalizing plenum volume in the simulation domain is shown to maintain the experimental volumetric pumping rate without knowing the neutral energy distribution incident on the pump duct a priori. By modifying transport parameters to match different assumptions for ion temperature, downstream neutral pressure changes by more than a factor of two, suggesting that attention to ion thermal transport may be a critical parameter for simulations to accurately resolve recycling and neutral transport, particularly in a closed divertor geometry. In addition to quantifying various modeling uncertainties, this work motivates both further experimental study and modeling improvements to improve predictive capabilities.

divertor↗
NASA NTRS1997

Shapes of Buoyant and Nonbuoyant Methane Laminar Jet Diffusion Flames

Laminar gas jet diffusion flames represent a fundamental combustion configuration. Their study has contributed to numerous advances in combustion, including the development of analytical and computational combustion tools. Laminar jet flames are pertinent also to turbulent flames by use of the laminar flamelet concept. Investigations into the shapes of noncoflowing microgravity laminar jet diffusion flames have primarily been pursued in the NASA Lewis 2.2-second drop tower, by Cochran and coworkers and by Bahadori and coworkers. These studies were generally conducted at atmospheric pressure; they involved soot-containing flames and reported luminosity lengths and widths instead of the flame-sheet dimensions which are of Greater value to theory evaluation and development. The seminal model of laminar diffusion flames is that of Burke and Schumann, who solved the conservation of momentum equation for a jet flame in a coflowing ambient by assuming the velocity of fuel, oxidizer and products to be constant throughout. Roper and coworkers improved upon this model by allowing for axial variations of velocity and found flame shape to be independent of coflow velocity. Roper's suggestion that flame height should be independent of gravity level is not supported by past or present observations. Other models have been presented by Klajn and Oppenheim, Markstein and De Ris, Villermaux and Durox, and Li et al. The common result of all these models (except in the buoyant regime) is that flame height is proportional to fuel mass flowrate, with flame width proving much more difficult to predict. Most existing flame models have been compared with shapes of flames containing soot, which is known to obscure the weak blue emission of flame sheets. The present work involves measurements of laminar gas jet diffusion flame shapes. Flame images have been obtained for buoyant and nonbuoyant methane flames burning in quiescent air at various fuel flow-rates, burner diameters and ambient pressures. Soot concentrations were minimized by selecting conditions at low flowrates and low ambient pressures; this allows identification of actual flame sheets associated with blue emissions of CH and CO2. The present modeling effort follows that of Roper and is useful in explaining many of the trends observed.

Sunderland, Peter B.↗
DOE OSTI2016

Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn–Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

A Model for Phosphosilicate Glass Deposition via POCl3 for Control of Phosphorus Dose in Si

Effective control of diffused phosphorus profiles in crystalline silicon requires detailed understanding of the doping process. We develop a model and analyze concentration profiles within the deposited phosphosilicate glass (PSG) for a range of POCl3 conditions. During predeposition, a PSG layer with composition nearly independent of process conditions forms. This layer is separated from Si by a thin SiO2 layer. There is also strong accumulation of P at the SiO2-Si interface. A simple linear-parabolic model cannot fully explain the kinetics of thickness and dose; while an improved model including oxygen dependence and dose saturation gives better fits to the experiments.

Control↗
DOE OSTI2022

Robust estimation of charge carrier diffusivity using transient photoluminescence microscopy

Transient microscopy has emerged as a powerful tool for imaging the diffusion of excitons and free charge carriers in optoelectronic materials. In many excitonic materials, extraction of diffusion coefficients can be simplified because of the linear relationship between signal intensity and local excited state population. However, in materials where transport is dominated by free charge carriers, extracting diffusivities accurately from multidimensional data is complicated by the nonlinear dependence of the measured signal on the local charge carrier density. To obtain accurate estimates of charge carrier diffusivity from transient microscopy data, statistically robust fitting algorithms coupled to efficient 3D numerical solvers that faithfully relate local carrier dynamics to raw experimental measurables are sometimes needed. Here, we provide a detailed numerical framework for modeling the spatiotemporal dynamics of free charge carriers in bulk semiconductors with significant solving speed reduction and for simulating the corresponding transient photoluminescence microscopy data. To demonstrate the utility of this approach, we apply a fitting algorithm using a Markov chain Monte Carlo sampler to experimental data on bulk CdS and methylammonium lead bromide (MAPbBr 3 ) crystals. Parameter analyses reveal that transient photoluminescence microscopy can be used to obtain robust estimates of charge carrier diffusivities in optoelectronic materials of interest, but that other experimental approaches should be used for obtaining carrier recombination constants. Additionally, simplifications can be made to the fitting model depending on the experimental conditions and material systems studied. Our open-source simulation code and fitting algorithm are made freely available to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Baseline meteorological soundings for parametric environmental investigations at Kennedy Space Center and Vandenberg Air Force Base

Meteorological soundings representative of the atmospheric environment at the Kennedy Space Center, Florida and Vandenberg Air Force Base, California, are presented. Synthetic meteorological soundings at Kennedy Space Center, including fall, spring, and a sea breeze, and at Vandenberg Air Force Base (sea breeze with low and high level inversion and stationary upper level troughs) are shown. Soundings of frontal passages are listed. The Titan launch soundings at Kennedy Space Center present a wide range of meteorological conditions, both seasonal and time of day variations. The meteorological data input of altitude, wind speed, wind direction, temperature, and pressure may be used as meteorological inputs for the NASA/MSFC Multilayer Diffusion Model or other models to obtain quantitative estimates of effluent concentrations associated with the potential emission of major combustion products in the lower atmosphere to simulate actual launches of space vehicles. The Titan launch soundings are also of value in terms of rocket effluent measurements for analysis purposes.

Susko, M.↗
NASA NTRS1977

Prediction of Laminar and Turbulent Boundary Layer Flow Separation in V/STOL Engine Inlets

A description is presented of the development of the boundary layer on the lip and diffuser surface of a subsonic inlet at arbitrary operating conditions of mass flow rate, free stream velocity and incidence angle. Both laminar separation on the lip and turbulent separation in the diffuser are discussed. The agreement of the theoretical results with model experimental data illustrates the capability of the theory to predict separation. The effects of throat Mach number, inlet size, and surface roughness on boundary layer development and separation are illustrated.

Chou, D. C.↗
NASA NTRS1985

Bulk Formation of Metallic Glasses and Amorphous Silicon from the Melt

By using metallic glass compositions with a high relative glass transition temperature, such as Pd40Ni40P20, homogeneous nucleation also becomes negligible. Large (5g) masses of this alloys were obtained using a molten B2O3 flux. Presently, bulk glass formation in iron based glasses is being investigated. It is expected that if an undercooling of about 250K can be achieved in a Ge or Si melt, formation of the amorphous semiconductor phase (rather than the crystal) may be kinetically favored. The volumetric behavior of undercooled liquid Ga droplet dispersion is investigated by dilatometry. A theoretical model (both analytical and numerical) was developed for transient nucleation in glass forming melts. The model, originally designed for isothermal conditions, was extended to continuous quenching. It is being applied to glass formation in various metallic and oxide systems. A further refinement will be the inclusion of diffusion controlled interfacial rearrangements governing the growth of the crystal embryos.

Spaepen, F.↗