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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A hyperbolic-equation system approach for magnetized electron fluids in quasi-neutral plasmas

A new approach using a hyperbolic-equation system (HES) is proposed to solve for the electron fluids in quasi-neutral plasmas. The HES approach avoids treatments of cross-diffusion terms which cause numerical instabilities in conventional approaches using an elliptic equation (EE). A test calculation reveals that the HES approach can robustly solve problems of strong magnetic confinement by using an upwind method. The computation time of the HES approach is compared with that of the EE approach in terms of the size of the problem and the strength of magnetic confinement. The results indicate that the HES approach can be used to solve problems in a simple structured mesh without increasing computational time compared to the EE approach and that it features fast convergence in conditions of strong magnetic confinement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Determining hexavalent chromium transport properties in alkaline nuclear waste using nuclear magnetic resonance spectroscopy

This study focuses on the transport properties of hexavalent chromium, specifically the chromate anion, to improve predictive models and environmental remediation strategies for Cr(VI) migration. Using 53 Cr Nuclear Magnetic Resonance (NMR) spectroscopy, the research quantifies chromate in multicomponent electrolytes replicating nuclear waste conditions at the Hanford Site in Washington State. The consistency of the 53 Cr NMR signal integral with chromate concentration, despite varying matrix compositions, establishes it as a reliable concentration indicator. The transport properties of chromate in an alkaline solution were assessed using relaxation-based measurements via saturation recovery and Carr-Purcell-Meiboom-Gill experiments, determining spin-lattice and spin-spin relaxation times. These measurements, combined with the Bloembergen-Purcell-Pound equation, helped estimate the rotational correlation time and the 53 Cr self-diffusion coefficient using Stokes-Einstein-Debye and Stokes-Einstein equations. Direct measurements were obtained through pulsed field gradient stimulated echo 53 Cr NMR spectroscopy. Monte Carlo simulations further estimated uncertainty propagation. The results enhance comprehension of chromate transport and highlight prospects for identifying transport properties of NMR-active nuclei, traditionally considered unreachable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1976

Stability of laser heated flows

A local stability analysis is utilized to determine the stability of disturbances generated at each point along a nozzle of variable area ratio for a one-dimensional flow heated by laser radiation entering from the upstream direction. The governing equations for the quasi-one-dimensional flow without viscous dissipation, diffusion, and thermal conduction but including radiative heat transfer are given. The governing equations are combined to yield a relationship which governs the Mach number variation through the nozzle. The complete steady-state solution can be calculated from knowledge of the Mach number profile, the inlet conditions, and the laser power. The local stability analysis permits obtaining contour (or contours) of neutral stability. Solutions have been obtained for various nozzle configurations, but only one set of example calculations is presented. The results obtained indicate that the analysis serves as an important indicator as to where potential absorption wave phenomena may be initiated.

Wu, P. K. S.↗
NASA NTRS1987

Computation of diffuse sky irradiance from multidirectional radiance measurements

Accurate determination of the diffuse solar spectral irradiance directly above the land surface is important in characterizing the reflectance properties of these surfaces, especially vegetation canopies. This determination is also needed to infer the net radiation budget of the earth-atmosphere system above these surfaces. An algorithm is developed here for the computation of hemispheric diffuse irradiance using the measurements from an instrument called PARABOLA, which rapidly measures upwelling and downwelling radiances in three selected wavelength bands. The validity of the algorithm is established from simulations. The standard reference data set of diffuse radiances of Dave (1978), obtained by solving the radiative transfer equation numerically for realistic atmospheric models, is used to simulate PARABOLA radiances. Hemispheric diffuse irradiance is estimated from a subset of simulated radiances by using the algorithm described. The algorithm is validated by comparing the estimated diffuse irradiance with the true diffuse irradiance of the standard data set. The validations include sensitivity studies for two wavelength bands (visible, 0.65-0.67 micron; near infrared, 0.81-0.84 micron), different atmospheric conditions, solar elevations, and surface reflectances. In most cases the hemispheric diffuse irradiance computed from simulated PARABOLA radiances and the true irradiance obtained from radiative transfer calculations agree within 1-2 percent. This technique can be applied to other sampling instruments designed to estimate hemispheric diffuse sky irradiance.

Ahmad, Suraiya P.↗
DOE OSTI2015

Submodels of model of nonlinear diffusion in the inhomogeneous medium involving absorption

We study the five-parameter model, describing the process of nonlinear diffusion in an inhomogeneous medium in the presence of absorption, for which the differential equation of the model admits a continuous Lie group of transformations, acting on the set of its solutions. We found six submodels of the original model of nonlinear diffusion, with different symmetry properties. Of these six submodels, the five submodels with transient absorption, for which the absorption coefficient depends on time according to a power law, represent the greatest interest with a mathematical point of view and with the point of view of physical applications. For each of these nonlinear submodels, we obtained formulas for producing new solutions that contain arbitrary constants, and we found all invariant submodels. All essentially distinct invariant solutions describing these invariant submodels are found in an explicit form or are reduced to finding the solution of nonlinear integral equations. The presence of the arbitrary constants in the integral equations that determine these solutions provide new opportunities for analytical and numerical study of boundary value problems for the received submodels and, thus, for the original model of nonlinear diffusion. For the received invariant submodels, we studied diffusion processes for which at the initial moment of the time at a fixed point is specified as a concentration and its gradient or as a concentration and its velocity. Solving of boundary value problems describing these processes is reduced to the solving of nonlinear integral equations. We established the existence and uniqueness of solutions of these boundary value problems under some additional conditions. The obtained results can be used to study the diffusion of substances, diffusion of conduction electrons and other particles, diffusion of physical fields and propagation of heat in inhomogeneous medium, and also to study a turbulence (Leith model, differential approximation to wave turbulence)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A dynamic variational multiscale method on unstructured meshes for stationary transport problems

Here, this paper presents a variational multiscale (VMS) based finite element method where the stabilization parameter is computed dynamically. The current dynamic procedure takes in a general structure/form of the stabilization parameter with unknown coefficients and computes them dynamically in a local fashion resulting in a dynamic VMS-based finite element method. Thus, a static stabilization parameter with pre-defined coefficients is not needed. A variational Germano identity (VGI) based local procedure suitable for unstructured meshes is developed to perform the dynamic computation in a local fashion. The local VGI based procedure is applied for each interior vertex in the mesh and unknown coefficients are first determined locally at each vertex, and subsequently, for each element a maximum value is taken over the vertices of the element. To make the current procedure practical, a coarser secondary solution is constructed from the primary coarse-scale solution, which is done locally over a patch of elements around each interior vertex. Further, averaging steps are employed to make the local dynamic procedure robust. Currently, the new dynamic VMS formulation is applied to steady problems governed by the advection-diffusion and incompressible Navier-Stokes equations in both 1D and 2D to demonstrate its efficacy and effectiveness.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Modeling charge collection efficiency degradation in partially depleted GaAs photodiodes using the 1- and 2-carrier Hecht equations

Here, the Hecht equation can be used to model the nonlinear degradation of charge collection efficiency (CCE) in response to radiation-induced displacement damage in both fully and partially depleted GaAs photodiodes. CCE degradation is measured for laser-generated photocurrent as a function of fluence and bias in Al 0.3 Ga 0.7 As/GaAs/Al 0.25 Ga 0.75 As p-i-n photodiodes which have been irradiated with 12 MeV C and 7.5 MeV Si ions. CCE is observed to degrade more rapidly with fluence in partially depleted photodiodes than in fully depleted photodiodes. When the intrinsic GaAs layer is fully depleted, the 2-carrier Hecht equation describes CCE degradation as photogenerated electrons and holes recombine at defect sites created by radiation damage in the depletion region. If the GaAs layer is partially depleted, CCE degradation is more appropriately modeled as the sum of the 2-carrier Hecht equation applied to electrons and holes generated within the depletion region and the 1-carrier Hecht equation applied to minority carriers that diffuse from the field-free (non-depleted) region into the depletion region. Enhanced CCE degradation is attributed to holes that recombine within the field-free region of the partially depleted intrinsic GaAs layer before they can diffuse into the depletion region.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries

Lithium dendrites can lead to a short circuit and battery failure, and developing strategies for their suppression is of considerable importance. In this work, we study the growth of dendrites in a simple model system where the solvent is a continuum and the lithium ions are hard spheres that can deposit by sticking to existing spheres or the electrode surface. Using stochastic dynamics simulations, we investigate the effect of applied voltage and diffusion constant on the growth of dendrites. We find that the diffusion constant is the most significant factor, and the inhomogeneity of the electric field does not play a significant role. Additionally, the growth is most pronounced when the applied voltage and diffusion constant are both low. We observe a structural change from broccoli to cauliflower shape as the diffusion constant is increased. The simulations suggest that a control of electrolyte parameters that impact lithium diffusion might be an attractive route to controlling dendrite growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Positivity enhancements to the P n transport equations

One of the common methods for solving the radiation transport equation is to use a polynomial expansion for the angle variable(s). Here, while each solution technique has its disadvantages, in some instances this method can result in oscillations large enough to give a negative radiation energy density, which is nonphysical. Some authors have recast the closure of the transport equations to guarantee positivity. Unfortunately, this results in messy nonlinear equations. Other authors post process each time step’s solution to improve positivity. In this work, the P n equations are modified to be more diffusive, less oscillatory, more positive, and more accurate. No new solution techniques are required, just the scaling of some terms with constant factors and the addition of constant filter opacities; therefore, the solutions are still linear. This new solution method is called stretched and filtered P n . Test problems are presented in one and two dimensions. Comparisons to the D n and TP n closures are made in one dimension. Modifications to D n and TP n are suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Spin response and neutrino mean free path in neutron matter

The longitudinal and transverse density- and spin-density response functions in pure neutron matter (PNM) are derived over a wide range of densities within the time dependent local spin density approximation. The underlying density functional was derived from an Auxiliary Field Diffusion Monte Carlo computation of the equation of state of unpolarized and fully spin polarized PNM. In order to assess the dependence of the results on the specific underlying nucleon–nucleon Hamiltonian, we used both the phenomenological Argonne AV8' + UIX force, and local chiral forces up to next-to-next-to-leading-order (N 2 LO). Finally, the resulting response function has then been applied to the study of the neutrino mean free path in PNM.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

On Relative Importance of Vehicular and Structural Motions in Defining Electrolyte Transport

Molecular motions of ionic and neutral electrolyte species determine transport properties at the continuum scale. These molecular motions can be classified as vehicular (e.g., cations moving with a solvation shell of neighboring solvent molecules) and structural (e.g., cations hopping from one solvation shell to another) motions. While literature studies have described the presence, and relative importance, of each of these motions in various electrolytes, a clear link to macroscopic transport properties has not been made. We herein establish this link by using the fluctuation-dissipation theorem to develop theoretical expressions connecting the molecular displacements to Stefan-Maxwell diffusivities. To illustrate the usefulness of the proposed equations, we study LiPF 6 in propylene carbonate as an exemplar electrolyte. We show that its transport behavior improves at all concentrations when structural diffusion of cations is promoted. On the other hand, boosting the cation vehicular diffusion negatively affects the concentrated compositions. We extend this understanding to a generalized electrolyte of a salt dissolved in a solvent. Our theory suggests that while structural diffusion influences Stefan-Maxwell diffusivities globally, vehicular diffusion is only relevant under certain conditions. Such guidelines are critical for a bottom-up design of electrolyte transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

While there is a consensus in the literature that embracing nanodevices and nanomaterials helps in improving the efficiency and performance, the reason for the better performance is mostly subscribed to the nanosized material/structure of the system without sufficiently acknowledging the role of fluid flow mechanisms in these systems. This is evident from the literature review of fluid flow modeling in various energy‐related applications, which reveals that the fundamental understanding of fluid transport at micro‐ and nanoscale is not adequately adapted in models. Incomplete or insufficient physics for the fluid flow can lead to untapped potential of these applications that can be used to increase their performance. This paper reviews the current state of research for the physics of gas and liquid flow at micro‐ and nanoscale and identified critical gaps to improve fluid flow modeling in four different applications related to the energy sector. The review for gas flow focuses on fundamentals of gas flow at rarefied conditions, the velocity slip, and temperature jump conditions. The review for liquid flow provides fundamental flow regimes of liquid flow, and liquid slip models as a function of key modeling parameters. The four porous media applications from energy sector considered in this review are (i) electrokinetic energy conversion devices, (ii) membrane‐based water desalination through reverse osmosis, (iii) shale reservoirs, and (iv) hydrogen storage, respectively. Review of fluid flow modeling literature from these applications reveals that further improvements can be made by (i) modeling slip length as a function of key parameters, (ii) coupling the dependency of wettability and slip, (iii) using a reservoir‐on‐chip approach that can enable capturing the subcontinuum effects contributing to fluid flow in shale reservoirs, and (iv) including Knudsen diffusion and slip in the governing equations of hydrogen gas storage.

Singh, Harpreet (ORCID:0000000276185764)↗
DOE OSTI2025

Surrogate modeling of Cellular-Potts agent-based models as a segmentation task using the U-Net neural network architecture

The Cellular-Potts model is a powerful and ubiquitous framework for developing computational models for simulating complex multicellular biological systems. Cellular-Potts models (CPMs) are often computationally expensive due to the explicit modeling of interactions among large numbers of individual model agents and diffusive fields described by partial differential equations (PDEs). In this work, we develop a convolutional neural network (CNN) surrogate model using a U-Net architecture that accounts for periodic boundary conditions. We use this model to accelerate the evaluation of a mechanistic CPM previously used to investigate in vitro vasculogenesis. The surrogate model was trained to predict 100 computational steps ahead (Monte-Carlo steps, MCS), accelerating simulation evaluations by a factor of 562 times compared to single-core CPM code execution on CPU. Over short timescales of up to 3 recursive evaluations, or 300 MCS, our model captures the emergent behaviors demonstrated by the original Cellular-Potts model such as vessel sprouting, extension and anastomosis, and contraction of vascular lacunae. This approach demonstrates the potential for deep learning to serve as a step toward efficient surrogate models for CPM simulations, enabling faster evaluation of computationally expensive CPM simulations of biological processes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Utilizing Highly Scattered Light for Intelligence through Aerosols

This communication is the final report for the project Utilizing Highly Scattered Light for Intelligence through Aerosols funded by the Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories and lasting six months in 2019. Aerosols like fog reduce visibility and cause down-time that for critical systems or operations are unacceptable. Information is lost due to the random scattering and absorption of light by tiny particles. Computational diffuse optical imaging methods show promise for interpreting the light transmitted through fog, enabling sensing and imaging to improve situational awareness at depths 10 times greater than current methods. Developing this capability first requires verification and validation of diffusion models of light propagation in fog. For this reason, analytical models were developed and compared to experimental data captured at the Sandia National Laboratory Fog Chamber facility. A methodology was developed to incorporate the propagation of scattered light through the imaging optics to a pixel array. The diffusion approximation to the radiative transfer equation was found to predict light propagation in fog under the appropriate conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

DRACO: An Overview [Slides]

DRACO (Diffusion ReACtiOn) is a diffusion and chemistry code designed to: 1) Operate on 3D with an unstructured grid defining an arbitrary geometry of interacting parts. 2) Generate its own meshes and use meshes created by other software. 3)Model the transport of any number of diffusing quantities: Concentrations, pressures, temperature, etc. 4) Allow diffusion coefficients to depend in an arbitrary way on concentration, temperature, position, time, etc. 5) Model general chemistry between concentrations with arbitrary reaction rates. 6) Allow arbitrary initial conditions, boundary conditions, and sources/sinks. 7) Allow all of the above to be specified by the user.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Constraining the Evolution of the Proton Distribution Function in the Heliotail

We use Interstellar Boundary Explorer (IBEX) measurements of energetic neutral atoms (ENAs) to constrain the proton (mostly pickup ion, PUI) distribution in the heliotail. In our previous study, we solved the Parker transport equation and found that the velocity diffusion coefficient $D(v)$ for PUIs is approximately $D(v)$ ~ 1.1 × 10 -8 km 2 s -3 ($v/v_0$) 1.3 , assuming the initial proton distribution processed by the termination shock (TS), $f_{p,0}$, is a kappa distribution with kappa index $ₖ_{p,0}$ = 1.63. In this study, we test different forms for $f_{p,0}$. We find that if $f_{p,0}$ is kappa-distributed and $D(v)$ = $D_0(v/v_0)^{1.3}$, any kappa index in the range 1.5 < $κ_{p,0}$ < 10 is consistent with IBEX data if $D_0 ~$ 0.8–1.3 × 10 -8 km 2 s -3 . While the case where $D(v)$ ∝ $v^{1.3}$ yields ENA fluxes that appear to best reproduce IBEX data for any $κ_{p,0}$, it is possible for $D(v)$ to scale close to $~v^{2/3}$ or $~v^2$ within our uncertainties by changing $D_0$. We also show that an upstream PUI filled-shell distribution that is heated by a quasi-stationary TS, generating a downstream filled-shell with large cutoff speed, yields an excess of ENAs > 2 keV compared to IBEX. However, using a fully kinetic particle-in-cell simulation to process a PUI filled-shell across the TS yields ENA spectra consistent with IBEX , reinforcing the significance of self-consistent, preferential PUI heating and diffusion at the TS. Interestingly, an upstream PUI distribution inferred from the particle-in-cell simulation to reproduce Voyager 2 observations of the nose-ward TS is inconsistent with IBEX observations from the heliotail, suggesting differences in the upstream PUI distribution or TS properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Electrochemical Impedance Spectroscopy and Cyclic Voltammetry Methods for Monitoring SmCl 3 Concentration in Molten Eutectic LiCl-KCl

Molten salt solutions consisting of eutectic LiCl-KCl and concentrations of samarium chloride (0.5 to 3.0 wt%) at 500 C were analyzed using both cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The CV technique gave the average diffusion coefficient for Sm 3+ over the concentration range. Equipped with Sm 3+ diffusion coefficient, the Randles-Sevcik equation predicted Sm 3+ concentration values that agree with the given experimental values. From CV measurements; the anodic, cathodic, and half-peak potentials were identified and subsequently used as a parameter to acquire EIS spectra. A six-element Voigt model was used to model the EIS data in terms of resistance-time constant pairs. The lowest resistances were observed at the half-peak potential with the associated resistance-time constant pairs characterizing the reversible reaction between Sm 3+ and Sm 2+ . By extrapolation, the Voigt model estimated the polarization resistance and established a polarization resistance-concentration relationship.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1965

Radiative shock structure.

Shock wave structure in ionized hydrogen, using Eddington approximation to solve Rankine- Hugoniot jump equation

DIFFUSION WAVE↗