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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Diffusive shock acceleration - Comparison of a unified shock model to bow shock observations

A comparison is made between recent AMPTE/IRM observations of diffuse ions detected upstream of the earth's bow shock when the interplanetary magnetic field was nearly parallel to the solar wind direction and a known collisionless quasi-parallel shock model. These observations, which provide the proton spectrum for all of velocity space, give a direct measure of the shock acceleration efficiency and show how thermal solar winds are injected into the diffusive shock acceleration mechanism. The model accurately describes the proton spectrum; moreover, it predicts the shock structure, the complete particle spectrum, the relative velocity distributions of different ion species in the down stream region, and the enhancement of heavy ions over protons relative to the unshocked solar wind.

Ellison, Donald C.↗
DOE OSTI2023

Theoretical estimates of flammability bounds for thin condensed fuel diffusion flames in microgravity using detailed models of chemistry and radiation

Recently, U-shape flammability maps have been constructed showing minimal oxygen vs. flame strain for opposed flame spread in micro-gravity by Olson and Ferkul. The U-shape defines the limiting flammability bounds from radiative extinction and flame blow-off. Here, the minimum of the U corresponds to the minimum possible oxidizer concentration where burning can occur, and is an important quantity of interest for fire safety. While high strain extinction bounds have been well analyzed, low strain radiative extinction has not. To estimate low strain extinction, in this study an analytical theory is developed based on thin flame theory coupled with a heat and mass transfer model for solid fuels. A reaction progress variable based on the Damköhler number is adapted in the theory to account for incomplete combustion at high strain rates and enable the capturing of the full flammability map. The analytical model is compared to a one dimensional numerical model w/ detailed chemical kinetics and coupled radiation heat transfer in planar and spherical geometries. The flammability maps are then qualitatively compared to experimental extinguishment data compiled by Olson and Ferkul for cylindrical rods of PMMA showing similar trends. The results show the newly developed analytics capture the radiative extinction bound compared to the numerical model and qualitatively agrees with microgravity data.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS1983

A computational method for subsonic compressible flow in diffusers

Integral methods are used to model subsonic flow in planar diffusers operating with or without stall. Turbulent boundary layers are computed with a lag-entrainment method employing new correlations for shape factor and skin friction, which are based on a Coles-Van Driest velocity profile. The inviscid flow is modeled as one dimensional and is easily coupled with the boundary layer method to yield equations that can be solved by integrating in the downstream direction. Analysis of the equations describing flow in a diffuser shows that the boundary layer separation singularity may not be eliminated by viscous-inviscid interaction; a modified interaction scheme is used to guarantee a non-singular equation set. The nature of this singularity offers an explanation for the apparent universality of asymmetric stall in planar diffusers. Results for several flows demonstrate the accuracy and range of applicability of the method.

Childs, R. E.↗
DOE OSTI2016

Experimental Studies and Model Analysis of Noble Gas Fractionation in Porous Media

Core Ideas Ambient noble gases in porous media fractionate from through‐flow of other gases. CO 2 fluxes and noble‐gas fractionation are measured in simple sandbox experiments. Modeled fractionation provides indirect proxy, e.g., of steady CO 2 leakage fluxes. The noble gases, which are chemically inert under normal terrestrial conditions but vary systematically across a wide range of atomic mass and diffusivity, offer a multicomponent approach to investigating gas dynamics in unsaturated soil horizons, including transfer of gas between saturated zones, unsaturated zones, and the atmosphere. To evaluate the degree to which fractionation of noble gases in the presence of an advective–diffusive flux agrees with existing theory, a simple laboratory sand column experiment was conducted. Pure CO 2 was injected at the base of the column, providing a series of constant CO 2 fluxes through the column. At five fixed sampling depths within the system, samples were collected for CO 2 and noble gas analyses, and ambient pressures were measured. Both the advection–diffusion and dusty gas models were used to simulate the behavior of CO 2 and noble gases under the experimental conditions, and the simulations were compared with the measured depth‐dependent concentration profiles of the gases. Given the relatively high permeability of the sand column (5 × 10 −11 m 2 ), Knudsen diffusion terms were small, and both the dusty gas model and the advection–diffusion model accurately predicted the concentration profiles of the CO 2 and atmospheric noble gases across a range of CO 2 flux from ∼700 to 10,000 g m −2 d −1 . The agreement between predicted and measured gas concentrations demonstrated that, when applied to natural systems, the multi‐component capability provided by the noble gases can be exploited to constrain component and total gas fluxes of non‐conserved (CO 2 ) and conserved (noble gas) species or attributes of the soil column relevant to gas transport, such as porosity, tortuosity, and gas saturation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1972

The structure of hydrophobic gas diffusion electrodes.

The 'flooded agglomerate' model of the Teflon-bonded gas diffusion electrode is discussed. A mathematical treatment of the 'flooded agglomerate' model is given; it can be used to predict the performance of the electrode as a function of measurable physical parameters.

Giner, J.↗
DOE OSTI2025

HIGH-FIDELITY SIMULATION OF SOOT FORMATION AND THERMAL RADIATION IN A LABORATORY-SCALE RICH-QUENCH-LEAN BURNER

High-fidelity simulations of a swirl-stabilized turbulent spray flame in a laboratory-scale aero-combustor have been performed to evaluate the predictability of state-of-the-art models in capturing soot formation. The simulations employ a complex chemical mechanism developed for Jet-A with PAH chemistry, coupled with the Hybrid Method of Moments (HMOM) soot model, and a Lagrangian dilute spray model for the fuel injection. Two simulations are performed to compare the results when thermal radiation is neglected or included in the solution with a mean spectral model. Modeling closures for the soot differential diffusion effects in mixture fraction space, as well as turbulence-radiation interaction are also evaluated using the data generated by the simulations. Given the degree of complexity of the simulation, the results showed good agreement with experimental measurements of the spatial distribution of the soot volume fraction ensemble average. A closer agreement with the experiment is observed when thermal radiation is included in the solution. Thermal radiation is observed to reduce the flame temperature and increase the flame intermittency, denoted by the increase in the temperature standard deviation in mixture fraction space. The reduction in temperature also leads to a reduction in PAH production and soot volume fraction. Turbulence is observed to have different effects on radiative emission depending on the mixture fraction. Turbulent scalar fluctuations significantly enhance radiative emission in fuel lean mixtures and can also play a role for fuel rich conditions. The statistical description of the turbulence-radiation interaction, previously proposed in the literature, was observed to correctly reproduce the high-fidelity results. Model coefficients were provided for swirl-stabilized flames. The soot differential diffusion model, previously proposed in the literature, based on the residual between the exact term and its model approximation, was also evaluated. The residual correction term further improved the agreement with exact differential diffusion term evaluated with the high-fidelity simulation data in mixture fraction space. The results suggest that the effective turbulent Lewis number can be equal to unity in simulations of turbulent non-premixed recirculating flames.

Soriano, Bruno [Sandia National Laboratories (SNL)↗
DOE OSTI2025

Interactions Enhance Ramp Reversal Memory in Locally Phase Separated Materials

The ramp-reversal memory (RRM) effect in metal–insulator transition metal oxides (TMOs), a non-volatile resistance change induced by repeated temperature cycling, has attracted considerable interest in neuromorphic computing and non-volatile memory devices. Our previous defect motion model successfully explained RRM in vanadium dioxide (VO 2 ), capturing observed critical temperature shifts and memory accumulation throughout the sample. However, this approach lacked interactions between metallic and insulating domains. Here, we extend our model by combining a correlated Random Field Ising Model with defect diffusion-segregation, enabling accurate hysteresis modeling while predicting the relationship between RRM and domain interactions. Our simulations demonstrate that the maximum RRM occurs when the turnaround temperature approaches the inflection point. This peak in RRM vs. turnaround temperature is consistent with prior transport measurements, as well as our own optical measurements reported here. Significantly, we find that increasing nearest-neighbor interactions enhances the maximum memory effect, thus providing a clear mechanism for optimizing RRM performance. Since our model employs minimal assumptions, we predict that RRM should be a widespread phenomenon in materials exhibiting patterned phase coexistence of electronic domains. This work not only advances fundamental understanding of memory behavior in TMOs but also establishes a much-needed theoretical framework for optimizing device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Kinetics study of the evolution of oxygen-related defects in mono-crystalline silicon subjected to electron-irradiation and thermal treatment

The diffusion and dissociation mechanisms governing the evolution of oxygen and vacancy-oxygen defects in Czochralski-grown Si samples have been studied. The samples were irradiated at (i) room temperature or (ii) elevated temperature (350 °C) by MeV electrons and then isothermally annealed at 8 different temperatures in the range of 300 °C to 500 °C. The evolution of the concentrations of oxygen complexes (O{sub n}, n ≤ 3) and mono-vacancy-oxygen defects (VO{sub n}, n ≤ 4) have been followed by infrared absorption measurements of local vibrational modes originating from the individual defects. The experimental kinetics data have been compared with simulation results based on the theory for diffusion limited reactions, assuming a model where sequential build-up of the VO{sub n} defects is a key ingredient. A close quantitative agreement is obtained for both sets of samples despite quite different initial conditions prior to the annealing, which adds evidence to the validity of the model. Values for the diffusivity and dissociation rates of VO{sub n} (n ≤ 4) and O{sub n} (n ≤ 3) have been deduced and in general, the mobility and stability of VO{sub n} decrease and increase with n, respectively. For all the defects, partial dissociation appears as a prevailing process during diffusion, while full dissociation of VO{sub n} is limited by an energy barrier identical to that of interstitial oxygen (O{sub i}) diffusion (∼2.55 eV). The oxygen dimer and trimer are fast diffusers but slower than substitutional oxygen, i.e., VO; VO is found to be the most mobile species, whilst O{sub i} is the slowest one with a difference in diffusivity of up to 7 orders of magnitude in the studied temperature range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

The properties of water under confinement are of practical and fundamental interest. Here in this work we study the properties of water in the self-assembled lyotropic phases of gemini surfactants with a focus on testing the standard analysis of quasi-elastic neutron scattering (QENS) experiments. In QENS experiments the dynamic structure factor is measured and fit to models to extract the translational diffusion constant, D T , and rotational relaxation time, τ R . We test this procedure by using simulation results for the dynamic structure factor, extracting the dynamic parameters from the fit as is typically done in experiments, and comparing the values to those directly measured in the simulations. We find that the decoupling approximation, where the intermediate scattering function is assumed to be a product of translational and rotational contributions, is quite accurate. The jump-diffusion and isotropic rotation models, however, are not accurate when the degree of confinement is high. In particular, the exponential approximations for the intermediate scattering function fail for highly confined water and the values of D T and τ R can differ from the measured value by as much as a factor of two. Other models have more fit parameters, however, and with the range of energies and wave-vectors accessible to QENS, the typical analysis appears to be the best choice. In the most confined lamellar phase, the dynamics are sufficiently slow that QENS does not access a large enough time scale and neutron spin echo measurements would be a valuable technique in addition to QENS.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Analytical Study of Gravity Effects on Laminar Diffusion Flames

A mathematical model is presented for the description of axisymmetric laminar-jet diffusion flames. The analysis includes the effects of inertia, viscosity, diffusion, gravity and combustion. These mechanisms are coupled in a boundary layer type formulation and solutions are obtained by an explicit finite difference technique. A dimensional analysis shows that the maximum flame width radius, velocity and thermodynamic state characterize the flame structure. Comparisons with experimental data showed excellent agreement for normal gravity flames and fair agreement for steady state low Reynolds number zero gravity flames. Kinetics effects and radiation are shown to be the primary mechanisms responsible for this discrepancy. Additional factors are discussed including elipticity and transient effects.

Edelman, R. B.↗
DOE OSTI2019

Microstructural Modeling of the α + β Phase in Ti-6Al-4V: A Diffusion-Based Approach

Complex heat treatment operations and advanced manufacturing processes such as laser or electron-beam welding will see the metallic workpiece experience a considerable range of temperatures and heating/cooling rates. These intrinsic conditions will have a significant bearing upon the microstructure of the material, and in turn upon the thermo-mechanical properties. In this work, a diffusion-based approach to model the growth and shrinkage of precipitates in the alpha + beta field of the common titanium alloy Ti-6Al-4V is established. Further, the numerical model is extended using a JMA-type approach to explore the dependency of the beta-transus temperature on extremely high heating rates, whereby dissolution alone is too slow to accurately describe the alpha to beta-phase transformation. Experimental heat treatments at rates of 5, 50, and 500 °C/s were performed, and metallographic analysis of the samples was used to validate the numerical modeling framework predictions for lamellar shrinkage, while data from the literature has been used to evaluate the numerical modeling framework for the growth of equiaxed microstructures. The agreement between measurements and numerical predictions was found to be good.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Efficient Conservative Numerical Schemes for 1D Nonlinear Spherical Diffusion Equations with Applications in Battery Modeling

Mathematical models of batteries which make use of the intercalation of a species into a solid phase need to solve the corresponding mass transfer problem. Because solving this equation can significantly add to the computational cost of a model, various methods have been devised to reduce the computational time. In this paper we focus on a comparison of the formulation, accuracy, and order of the accuracy for two numerical methods of solving the spherical diffusion problem with a constant or non-constant diffusion coefficient: the finite volume method and the control volume method. Both methods provide perfect mass conservation and second order accuracy in mesh spacing, but the control volume method provides the surface concentration directly, has a higher accuracy for a given numbers of mesh points and can also be easily extended to variable mesh spacing. Variable mesh spacing can significantly reduce the number of points that are required to achieve a given degree of accuracy in the surface concentration (which is typically coupled to the other battery equations) by locating more points where the concentration gradients are highest. (C) 2013 The Electrochemical Society. All rights reserved.

Zeng, Y↗
NASA NTRS1984

Numerical simulation of flow through inlets/diffusers with terminal shocks

Two-dimensional Euler and Navier-Stokes solutions of the flow through three inlet/diffuser configurations with terminal shock systems are reported. Calculations without bleed indicate that the terminal shock location is very sensitive to the outflow back pressure. For cases where there are no available experimental results, it becomes difficult to estimate the back pressure that will result in a terminal shock. Estimates based on quasi-one-dimensional analysis are not found adequate for complex two-dimensional flows. It is found that since the flow downstream of the terminal shock is subsonic, and what happens at the outflow boundary affects the flow inside the inlet, enough of the subsonic diffuser must be modeled to accurately predict the terminal shock region. The diffuser portion should be fairly long with the outflow boundary occurring in a region of more or less uniform flow to be able to prescribe a uniform back pressure. The third configuration studied was investigated with and without incorporating bleed in the code. It is found that the use of bleed stabilizes the shock location and allows solutions which without bleed result in unstarting of the inlet. Comparisons are made with available experimental data.

Talcott, N. A., Jr.↗
DOE OSTI2014

Fullerene film on metal surface: Diffusion of metal atoms and interface model

We try to understand the fact that fullerene film behaves as n-type semiconductor in electronic devices and establish a model describing the energy level alignment at fullerene/metal interfaces. The C{sub 60}/Ag(100) system was taken as a prototype and studied with photoemission measurements. The photoemission spectra revealed that the Ag atoms of the substrate diffused far into C{sub 60} film and donated electrons to the molecules. So the C{sub 60} film became n-type semiconductor with the Ag atoms acting as dopants. The C{sub 60}/Ag(100) interface should be understood as two sub-interfaces on both sides of the molecular layer directly contacting with the substrate. One sub-interface is Fermi level alignment, and the other is vacuum level alignment.

36 MATERIALS SCIENCE↗
NASA NTRS1986

The effect of breaking gravity waves on the dynamics and chemistry of the mesosphere and lower thermosphere (invited review)

The influence of breaking gravity waves on the dynamics and chemical composition of the 60 to 110 km region is investigated with a two dimensional model that includes a parameterization of gravity wave momentum deposition and diffusion. The dynamical model is described by Garcia and Solomon (1983) and Solomon and Garcia (1983) and includes a complete chemical scheme for the mesosphere and lower thermosphere. The parameterization of Lindzen (1981) is used to calculate the momentum deposited and the turbulent diffusion produced by the gravity waves. It is found that wave momentum deposition drives a very vigorous mean meridional circulation, produces a very cold summer mesopause and reverse the zonal wind jets above about 85 km. The seasonal variation of the turbulent diffusion coefficient is consistent with the behavior of mesospheric turbulences inferred from MST radar echoes. The large degree of consistency between model results and various types of dynamical and chemical data supports very strongly the hypothesis that breaking gravity waves play a major role in determining the zonally-averaged dynamical and chemical structure of the 60 to 110 km region of the atmosphere.

Garcia, R. R.↗
NASA NTRS1980

Baffle aperture design study of hollow cathode equipped ion thrusters

A simple theoretical model which can be used as an aid in the design of the baffle aperture region of a hollow cathode equipped ion thruster was developed. An analysis of the ion and electron currents in both the main and cathode discharge chambers is presented. From this analysis a model of current flow through the aperture, which is required as an input to the design model, was developed. This model was verified experimentally. The dominant force driving electrons through the aperture was the force due to the electrical potential gradient. The diffusion process was modeled according to the Bolm diffusion theory. A number of simplifications were made to limit the amount of detailed plasma information required as input to the model to facilitate the use of the model in thruster design. This simplified model gave remarkably consistant results with experimental results obtained with a given thruster geometry over substantial changes in operating conditions. The model was uncertain to about a factor of two for different thruster cathode region geometries. The design usefulness was limited by this factor of two uncertainty and by the accuracy to which the plasma parameters required as inputs to the model were specified.

Brophy, J. R., Jr.↗
NASA NTRS1992

A model for the trap-assisted tunneling mechanism in diffused n-p and implanted n(+)-p HgCdTe photodiodes

A theoretical model for the trap-assisted tunneling process in diffused n-on-p and implanted n(+)-on-p HgCdTe photodiodes is presented. The model describes the traps and the trap characteristics: concentration, energy level, and capture cross sections. We have observed that the above two types of diodes differ in the voltage dependence of the trap-assisted tunneling current and dynamic resistance. Our model takes this difference into account and offers an explanation of the phenomenon. The good fit between measured and calculated DC characteristics of the photodiodes (for medium and high reverse bias and for temperatures from 65 to 140 K) supports the validity of the model.

Rosenfeld, David↗