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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Some basic mathematical methods of diffusion theory

An introductory treatment of the fundamentals of diffusion theory is presented, starting with molecular diffusion and leading up to the statistical methods of turbulent diffusion. A multilayer diffusion model, designed to permit concentration and dosage calculations downwind of toxic clouds from rocket vehicles, is described. The concepts and equations of diffusion are developed on an elementary level, with emphasis on atmospheric applications.

Giere, A. C.↗
NASA NTRS1992

Second order closure modeling of turbulent buoyant wall plumes

Non-intrusive measurements of scalar and momentum transport in turbulent wall plumes, using a combined technique of laser Doppler anemometry and laser-induced fluorescence, has shown some interesting features not present in the free jet or plumes. First, buoyancy-generation of turbulence is shown to be important throughout the flow field. Combined with low-Reynolds-number turbulence and near-wall effect, this may raise the anisotropic turbulence structure beyond the prediction of eddy-viscosity models. Second, the transverse scalar fluxes do not correspond only to the mean scalar gradients, as would be expected from gradient-diffusion modeling. Third, higher-order velocity-scalar correlations which describe turbulent transport phenomena could not be predicted using simple turbulence models. A second-order closure simulation of turbulent adiabatic wall plumes, taking into account the recent progress in scalar transport, near-wall effect and buoyancy, is reported in the current study to compare with the non-intrusive measurements. In spite of the small velocity scale of the wall plumes, the results showed that low-Reynolds-number correction is not critically important to predict the adiabatic cases tested and cannot be applied beyond the maximum velocity location. The mean and turbulent velocity profiles are very closely predicted by the second-order closure models. but the scalar field is less satisfactory, with the scalar fluctuation level underpredicted. Strong intermittency of the low-Reynolds-number flow field is suspected of these discrepancies. The trends in second- and third-order velocity-scalar correlations, which describe turbulent transport phenomena, are also predicted in general, with the cross-streamwise correlations better than the streamwise one. Buoyancy terms modeling the pressure-correlation are shown to improve the prediction slightly. The effects of equilibrium time-scale ratio and boundary condition are also discussed.

Zhu, Gang↗
NASA NTRS1993

A numerical analysis of high-temperature heat pipe startup from the frozen state

Continuum and rarefied vapor flows co-exist along the heat pipe length for most of the startup period. A two-region model is proposed in which the vapor flow in the continuum region is modeled by the compressible Navier-Stokes equations, and the vapor flow in the rarefied region is simulated by a self-diffusion model. The two vapor regions are linked with appropriate boundary conditions, and heat pipe wail, wick, and vapor flow are solved as a conjugate problem. The numerical solutions for the entire heat pipe startup process from the frozen state are compared with the corresponding experimental data with good agreement.

Cao, Y.↗
NASA NTRS1990

The ionosphere of Triton

A model of the atmospheric temperature structure and composition inferred from the Voyager (UVS) solar occultations was used together with a one-dimensional chemical diffusive model to interpret the Voyager Radio Science Spectrometer (RSS) ingress measurements of Triton's electron density. Although N2(+) is the major ion created, N(+) produced by dissociative ionization is the dominant ion. Reaction of thermospheric H2, produced by Lyman-alpha dissociation of CH4 in the lower atmosphere, is the major loss for N(+) ions and maintains these ions in PCSS below 600 km. Solar EUV ionization cannot generate electron densities at the magnitude measured by the RSS experiment and an additional ionization source about 3 x 10 to the 8th ions/sq cm per sec is required. The ionosphere may undergo a transition from PCSS to diffusive control if the N(+) ion production rates were greater than the H2 flux derived from CH4. In this case, the upward flowing H2 is totally converted to H by reaction with N(+) and the remaining N(+) ions recombine radiatively to create an ionosphere under diffusive control above the peak.

Majeed, T.↗
DOE OSTI2025

Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP16

ABSTRACT In the CASP16 experiment, our team employed hybrid computational strategies to predict both protein–protein and protein–ligand complex structures. For protein–protein docking, we combined physics‐based sampling—using ClusPro FFT docking and molecular dynamics—with AlphaFold (AF)‐based sampling, followed by AF‐based refinement. Our method produced numerous high‐accuracy complex models, including cases where AF alone failed, underscoring the critical role of physics‐based sampling alongside deep learning‐based refinement. For protein–ligand docking, we integrated the ClusPro LigTBM template‐based approach with a machine learning‐based confidence model for rescoring. The method preserves conserved interaction fragments derived from homologous complexes, followed by local resampling using physics‐based sampling and a diffusion model. Our template‐based strategy achieved a mean lDDT‐PLI of 0.69 across 233 targets, which was highly competitive. These results demonstrate that combining physics‐based modeling with AI‐driven refinement can significantly enhance the accuracy of both protein–protein and protein–ligand structure predictions.

Ashizawa, Ryota [Department of Applied Mathematics↗
DOE OSTI2019

Equilibrium, Kinetic and Thermodynamic Studies on Methylene Blue Adsorption by Konjac Glucomannan/Activated Carbon Aerogel

Activated carbon (AC) is a common adsorbent used for the purification of aqueous solutions, yet its poor aqueous dispersion may negatively affects its practicability significantly. In the present study, the fabrication of an AC aerogel immobilized with konjac glucomannan (KGM/AC) for environmental protection was reported, and the parameters (e.g. AC content in aerogel, solution pH, adsorption duration, adsorption temperature and adsorbent dosage) were analyzed systematically using methylene blue (MB) as a model adsorbate. Further, to explore the adsorption equilibrium isotherm at equilibrium, the adsorption data were respectively fitted to Langmuir and Freundlich models, while kinetics study was conducted to explain the adsorption mechanism and predict the adsorption efficiency. Besides, the effect of temperature on the adsorption behavior was assessed using Van’t Hoff equation. According to the experimental and calculative results, the adsorption data at equilibrium could be well geared into the Langmuir model, and the adsorption kinetics behavior was better consistent with the pseudo-second-order expression as well as the intra-particle diffusion model. The Brunauer, Emmett and Teller surface area of KGM/AC aerogel was 352.44 m{sup 2}/g. KGM/AC aerogel exhibited the maximal capacity of adsorption of 416.67 mg/g at 323 K, and its adsorption behavior toward MB was endothermic and spontaneous in nature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Defining the scope for altering rice leaf anatomy to improve photosynthesis: a modelling approach

Summary Leaf structure plays an important role in photosynthesis. However, the causal relationship and the quantitative importance of any single structural parameter to the overall photosynthetic performance of a leaf remains open to debate. In this paper, we report on a mechanistic model, eLeaf, which successfully captures rice leaf photosynthetic performance under varying environmental conditions of light and CO 2 . We developed a 3D reaction‐diffusion model for leaf photosynthesis parameterised using a range of imaging data and biochemical measurements from plants grown under ambient and elevated CO 2 and then interrogated the model to quantify the importance of these elements. The model successfully captured leaf‐level photosynthetic performance in rice. Photosynthetic metabolism underpinned the majority of the increased carbon assimilation rate observed under elevated CO 2 levels, with a range of structural elements making positive and negative contributions. Mesophyll porosity could be varied without any major outcome on photosynthetic performance, providing a theoretical underpinning for experimental data. eLeaf allows quantitative analysis of the influence of morphological and biochemical properties on leaf photosynthesis. The analysis highlights a degree of leaf structural plasticity with respect to photosynthesis of significance in the context of attempts to improve crop photosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Na ion dynamics in P2-Na x [Ni 1/3 Ti 2/3 ]O 2 : a combination of quasi-elastic neutron scattering and first-principles molecular dynamics study

In this work, the P2-type layered material Na 2/3 [Ni 1/3 Ti 2/3 ]O 2 was studied as a promising bi-functional electrode material for sodium-ion batteries. To assess the electrochemical performance of this material, we investigated the diffusion mechanism as well as ionic and electronic conductivity with a combination of experimental and computational techniques. The quasi-elastic neutron scattering (QENS) experiments and first-principles molecular dynamics (FPMD) simulations were performed to identify the diffusion mechanism. The QENS data showed that Na ion diffusion can be well described by the Singwi–Sjölander jump diffusion model, where the obtained mean jump length matched the distances between the neighboring edge-share and face-share Na sites. FPMD predicted diffusivity values similar to those from QENS. The computed composition dependence of ionic and electronic conductivity of Na x [Ni 1/3 Ti 2/3 ]O 2 suggested that electronic conductivity changes significantly when x deviates from 2/3 as the redox couple of Ni and Ti is activated, while the change of ionic conductivity with x is relatively small.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Diffusion of Sn donors in β-Ga 2 O 3

Diffusion of the n-type dopant Sn in β-Ga 2 O 3 is studied using secondary-ion mass spectrometry combined with hybrid functional calculations. The diffusion of Sn from a Sn-doped bulk substrate with surface orientation (001) into an epitaxial layer is observed after heat treatments in the temperature range of 1050–1250 °C. Calculated formation energies of Sn-related and intrinsic defects show that the migration of Sn is mediated by Ga vacancies ( V Ga ) through the formation and dissociation of intermittent mobile V Ga Sn Ga complexes. The evolution of the Sn concentration vs depth profiles after heat treatments can be well described by a reaction–diffusion model. Using model parameters guided by the hybrid functional calculations, we extract a V Ga Sn Ga complex migration barrier of 3.0 ± 0.4 eV with a diffusion coefficient of 2 × 10 –1 cm 2 /s. The extracted migration barrier is consistent with our theoretical predictions using the nudged elastic band method, which shows migration barriers of 3.42, 3.15, and 3.37 eV for the [100], [010], and [001] directions, respectively.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Investigation of the Saturn dust environment from the analysis of energetic charged particle measurements

In order to assist the Cassini project in evaluating risks of collisions with particulate matter in the rotational equatorial plane, available Pioneer 11 and Voyager energetic charged particle data were reinvestigated to constrain the column mass density of absorbing material within several radial ranges. Within the orbit of Mimas, CRAND proton phase space densities maximize near 2.67 R sub s and exhibit secondary maximum at 2.43 R sub s. From the condition that sources must exceed losses near these maxima and using available theoretical models for CRAND proton production rates, upper bounds on the column mass density at these two radial locations are calculated. Detailed fits of radial diffusion models to the observed flux maxima yield somewhat more restrictive upper limits. The upper limits compare to a lower limit on the column mass density, estimated from previous model calculations by Van Allen. Aside from continuous rings, longitudinally limited, low optical depth clouds of particulates may exist in orbit with several of the inner satellites including Mimas and Enceladus. A brief review of Voyager energetic particle microsignatures that suggest the presence of material co-orbiting with these two satellites is presented. Finally, Pioneer 11 and Voyager measurements of low energy electron fluxes exhibit minima near the location of the tenuous E Ring centered on approx. 4 R sub s. Pioneer 11 pitch angle distributions appear to support the possibility that direct absorption by Ring E particulates produced the observed flux decreases.

Hood, L. L.↗
DOE OSTI2024

First-principles investigation of lanthanides diffusion in HCP zirconium via vacancy-mediated transport

The diffusion of lanthanide fission products plays an important role in the growth of the fuel-cladding chemical interaction (FCCI) region in metallic fuels. The use of a Zr interdiffusion barrier may mitigate the transport of lanthanides from the fuel to the cladding, but the efficacy of such a liner is not yet known. In this paper, the stability and vacancy-mediated diffusion of La, Ce, Pr, and Nd in hexagonal close-packed (HCP) Zr is investigated via density functional theory (DFT) calculations and self-consistent mean field (SCMF) analysis. DFT is used to calculate the formation, binding, and migration energies of vacancies and vacancy-solute pairs. The DFT energetics are used in the KineCluE code to calculate the Onsager transport coefficients. La is found to be the fastest diffusing species in HCP Zr and experiences an almost isotropic diffusion behavior. The other three species (Ce, Pr, and Nd) demonstrate anisotropic diffusion where the diffusion in the basal planes is significantly faster than that along the c-axis. Further, the calculated lanthanide diffusivities in HCP Zr are fitted to an Arrhenius relation and the activation energies and prefactors are reported for the first time. Furthermore, the vacancy drag and the segregation tendencies were analyzed using the calculated off-diagonal transport coefficients. According to our vacancy-mediated diffusion model, lanthanides are expected to be enriched at vacancy sinks at low temperatures, while at high temperatures, lanthanides are depleted at sinks and will preferably diffuse into the bulk. The enrichment/depletion transition temperature depends on the diffusion direction (basal or axial) and hence will be controlled by the grain texture and orientation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1998

Summer Work Experience: Determining Methane Combustion Mechanisms and Sub-Scale Diffuser Properties for Space Transporation System Engine Testing

To assess engine performance during the testing of Space Shuttle Main Engines (SSMEs), the design of an optimal altitude diffuser is studied for future Space Transportation Systems (STS). For other Space Transportation Systems, rocket propellant using kerosene is also studied. Methane and dodecane have similar reaction schemes as kerosene, and are used to simulate kerosene combustion processes at various temperatures. The equations for the methane combustion mechanism at high temperature are given, and engine combustion is simulated on the General Aerodynamic Simulation Program (GASP). The successful design of an altitude diffuser depends on the study of a sub-scaled diffuser model tested through two-dimensional (2-D) flow-techniques. Subroutines given calculate the static temperature and pressure at each Mach number within the diffuser flow. Implementing these subroutines into program code for the properties of 2-D compressible fluid flow determines all fluid characteristics, and will be used in the development of an optimal diffuser design.

Williams, Powtawche N.↗
DOE OSTI2018

Adaptive Sampling of Large Deviations

We introduce and test an algorithm that adaptively estimates large deviation functions characterizing the fluctuations of additive functionals of Markov processes in the long-time limit. These functions play an important role for predicting the probability and pathways of rare events in stochastic processes, as well as for understanding the physics of nonequilibrium systems driven in steady states by external forces and reservoirs. The algorithm uses methods from risk-sensitive and feedback control to estimate from a single trajectory a new process, called the driven process, known to be efficient for importance sampling. Its advantages compared to other simulation techniques, such as splitting or cloning, are discussed and illustrated with simple equilibrium and nonequilibrium diffusion models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

Radiation and chemistry in the stratosphere - Sensitivity to O2 absorption cross sections in the Herzberg continuum

It is suggested that the discrepancies between observed and modeled vertical profiles of such halocarbons as CFCl3, as well as the problem of simultaneously fitting N2O, CH4, CF2Cl2 and CFCl3 profiles with a single eddy diffusion model, are due to an overestimation of the molecular oxygen absorption cross sections in the 200-220 nm spectral region. The replacement of current O2 cross sections in this range with values that are in better agreement with results for the compounds cited leads to N2O, CF2Cl2 and CFCl3 concentration reductions of factors 0.70, 0.62 and 0.19, respectively. Profiles of CH4, H2 and CO remain unchanged, and the predicted concentration of HNO3 above 30 km is reduced by about 50% for yet another improved fit with observations. It is noted that the correction proposed produces a 30% ozone increase near the 20-25 km peak.

Froidevaux, L.↗
NASA NTRS1989

Evaluation of transport conditions during physical vapor transport growth of opto-electronic crystals

Transport conditions were evaluated during the vapor phase growth of mercurous chloride crystals in a closed tube. Experimentally observed growth rates were much smaller than those calculated by the Hertz-Knudsen (H-K) equation. The Arrhenius behavior of growth rate with the temperature was used to derive the sticking coefficient. A one-dimensional diffusion model was used to calculate the total mass flux and was compared with the condensing flux. It was predicted that growth occurred in the convecto-diffusive range.

Singh, N. B.↗
NASA NTRS2010

Multiple Scattering of Laser Pulses in Snow Over Ice: Modeling the Potential Bias in ICESat Altimetry

The primary goal of NASA's current ICESat and future ICESat2 missions is to map the altitude of the Earth's land ice with high accuracy using laser altimetry technology, and to measure sea ice freeboard. Ice however is a highly transparent optical medium with variable scattering and absorption properties. Moreover, it is often covered by a layer of snow with varying depth and optical properties largely dependent on its age. We describe a modeling framework for estimating the potential altimetry bias caused by multiple scattering in the layered medium. We use both a Monte Carlo technique and an analytical diffusion model valid for optically thick media. Our preliminary numerical results are consistent with estimates of the multiple scattering delay from laboratory measurements using snow harvested in Greenland, namely, a few cm. Planned refinements of the models are described.

Davis, A. B.↗