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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Time correlation functions in classical dense fluids

The velocity autocorrelation functions and memory functions of dense classical fluids may be directly obtained from the static radial distribution function g(r) in an approximate way. Following the Mori projection operator formalism, the memory functions may be related to the fluctuating force correlation. At low densities, these functions may be evaluated by following the trajectories of particle pairs in the interatomic potential. At higher densities, the force correlation functions can be evaluated approximately from particle pair trajectories via the potential of the mean force. The results for argon fluids at various densities and temperatures agree satisfactorily with the molecular dynamics and the Enskog values. The decrease of the diffusion coefficient with density is partly due to the nature of g(r) which reflects the stronger clustering of atoms at higher densities.

Tsang, T.↗
NASA NTRS1982

Numerical solution of Space Shuttle Orbiter flow field

The supersonic, viscous laminar flow around the Space Shuttle Orbiter forebody has been computed with a parabolized Navier-Stokes code using a generalized coordinate transformation. The initial solution for the nose part of the Orbiter geometry was obtained with a three-dimensional time-dependent Navier-Stokes solver. It was necessary to employ a wind axis oriented coordinate system to obtain the initial solution with the time-dependent code. The generalized PNS technique used in this study allows the solution to be marched from the given initial data surface to any desired surface downstream. A grid point clustering scheme was employed to accurately describe the body shape by clustering points at the wing tip and at the wing body juncture. The computed heat transfer coefficients, pressure coefficients, and shock shapes are compared with the available experimental data for 0 degrees and 30 degrees angle of attack.

Venkatapathy, E.↗
NASA NTRS1988

Heat conduction in cooling flows

It has been suggested that electron conduction may significantly reduce the accretion rate (and star foramtion rate) for cooling flows in clusters of galaxies. A numerical hydrodynamics code was used to investigate the time behavior of cooling flows with conduction. The usual conduction coefficient is modified by an efficiency factor, mu, to realize the effects of tangled magnetic field lines. Two classes of models are considered, one where mu is independent of position and time, and one where inflow stretches the field lines and changes mu. In both cases, there is only a narrow range of initial conditions for mu in which the cluster accretion rate is reduced while a significant temperature gradient occurs. In the first case, no steady solution exists in which both conditions are met. In the second case, steady state solutions occur in which both conditions are met, but only for a narrow range of initial values where mu = 0.001.

Bregman, Joel N.↗
DOE OSTI2025

Electrolytic gold plating, stripping, and ion transport dynamics through a solid-state iodide perovskite

The pronounced electrochemical reactivity between halide perovskites and metal electrodes can introduce mobile extrinsic metal ions which can cause device instability or enable novel functionalities. Here we systematically investigate the kinetics of gold cation (Au + ) migration in indium tin oxide (ITO)/methylammonium lead triiodide (MAPbI 3 )/Au model devices under long-term potentiostatic biasing. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) analyses reveal that Au + ions, electrochemically generated at the Au anode, traverse the perovskite layer with diffusion coefficients on the order of 10 −11 to 10 −10 cm 2 s −1 and are subsequently reduced at the cathode as Au 0 clusters, resembling metal plating behavior in electrolytic cells and solid-state batteries during charging. Furthermore, reversing the applied bias strips the plated Au 0 , revealing reversibility suitable for bipolar resistive switching devices and providing direct evidence of the electrochemical and ionic nature of Au transport within the perovskite matrix. Quantitatively determining diffusion coefficients and ion concentrations provides foundational inputs for future drift-diffusion modelling opportunities and allows us to relate our findings to implications on long term operation of devices like photovoltaic modules. These results clearly demonstrate the solid-state electrochemical nature of perovskite devices, highlight methods to be more quantitative about ion transport properties, provide and emphasize the importance of disentangling electro-, photo-, photoelectrochemical processes for understanding device performance and unlocking new functionalities.

14 SOLAR ENERGY↗
NASA NTRS1992

Distribution of particles and fields in turbulent media

It is shown that fluctuations of kinetic coefficients can lead to the development of an instability that tends to increase the gradients of the distribution of particles and fields in turbulent media. It is found that high rank correlation functions of the cosmic medium turbulent velocity must be taken into account in most real cases. Turbulence in compressible media can lead to a decrease of the CR diffusion coefficient. In some cases the diffusion coefficient may become negative, which implies the development of an instability with respect to the formation of clusters of particles. A similar instability may exist for fields in turbulent media and in media with fluctuation parameters. It may lead to the bunching of magnetic field lines and to the fractal structure of waves propagating in the media.

Dolginov, A. Z.↗
NASA NTRS1993

Four-Nozzle Benchmark Wind Tunnel Model USA Code Solutions for Simulation of Multiple Rocket Base Flow Recirculation at 145,000 Feet Altitude

Multiple rocket exhaust plume interactions at high altitudes can produce base flow recirculation with attendant alteration of the base pressure coefficient and increased base heating. A search for a good wind tunnel benchmark problem to check grid clustering technique and turbulence modeling turned up the experiment done at AEDC in 1961 by Goethert and Matz on a 4.25-in. diameter domed missile base model with four rocket nozzles. This wind tunnel model with varied external bleed air flow for the base flow wake produced measured p/p(sub ref) at the center of the base as high as 3.3 due to plume flow recirculation back onto the base. At that time in 1961, relatively inexpensive experimentation with air at gamma = 1.4 and nozzle A(sub e)/A of 10.6 and theta(sub n) = 7.55 deg with P(sub c) = 155 psia simulated a LO2/LH2 rocket exhaust plume with gamma = 1.20, A(sub e)/A of 78 and P(sub c) about 1,000 psia. An array of base pressure taps on the aft dome gave a clear measurement of the plume recirculation effects at p(infinity) = 4.76 psfa corresponding to 145,000 ft altitude. Our CFD computations of the flow field with direct comparison of computed-versus-measured base pressure distribution (across the dome) provide detailed information on velocities and particle traces as well eddy viscosity in the base and nozzle region. The solution was obtained using a six-zone mesh with 284,000 grid points for one quadrant taking advantage of symmetry. Results are compared using a zero-equation algebraic and a one-equation pointwise R(sub t) turbulence model (work in progress). Good agreement with the experimental pressure data was obtained with both; and this benchmark showed the importance of: (1) proper grid clustering and (2) proper choice of turbulence modeling for rocket plume problems/recirculation at high altitude.

Dougherty, N. S.↗
DOE OSTI2026

Dark Energy Survey year 6 results: Magnification modeling and its impact on galaxy clustering and galaxy-galaxy lensing cosmology

Gravitational lensing magnification alters the observed spatial distribution of galaxies and must be accounted for to prevent biases in cosmological probes of the large-scale structure. We investigate its effects on the Dark Energy Survey Year 6 galaxy clustering and galaxy-galaxy lensing analyses using the fiducial lens (position tracer) sample M ag L im++. Magnification bias is parameterized by a coefficient that describes the response of the number of selected objects per unlensed area element to a change in the lensing convergence. We quantify this coefficient using the BALROG synthetic source injection catalog to account for the complexity of the selection function, and compare these results with simplified estimates. The resulting values of the magnification coefficients for each redshift bin are [3.16 ± 0.08, 2.76 ± 0.21, 4.09 ± 0.15, 4.42 ± 0.16, 4.90 ± 0.29, 4.83 ± 0.25]. Relative to Year 3, this analysis provides more precise and accurate magnification bias estimates through a larger BALROG area and reweighting to better match the data properties. Here, the cosmological results are robust when tested against various magnification parameter prior choices and also when adding cross-clustering between lens redshift bins. Neglecting magnification, however, introduces significant systematic shifts: relative to the fiducial analysis with Gaussian priors centered on the BALROG -derived estimates, we observe shifts of 1.37σ in S 8 and -0.84σ in Ω m (with cosmic shear included: -0.61σ in S 8 and -0.71σ in Ω m ), in agreement with findings from simulated data, demonstrating that magnification must be modeled to avoid biases. Freeing the magnification bias in lens bin 2 leads to unphysical negative values, further justifying its exclusion from the fiducial Year 6 analysis.

Cosmological parameters↗
NASA NTRS1976

Effect of grazing flow on steady-state resistance of isolated square-edged orifices

Steady state diagnostic testing of an isolated orifice has shown the nature of the interaction between grazing and orifice flow causing the large increase in orifice resistance for both inflow and outflow. A simple inviscid interaction model is developed which uses thin aerofoil theory to account for pressure forces exerted at the interface between the orifice and grazing flow together with a one-dimensional discharge coefficient concept. The effect of grazing flow boundary layer thickness is also included in the model. Resistance measurements for each orifice tested, over a wide range of grazing flow speeds and flow rates, collapse into a single curve when plotted in terms of effective discharge coefficient against orifice to grazing velocity ratio. The correlation curves for inflow and outflow are different. Data for clustered orifices collapse in the same way as those for the single orifice. The effect of boundary layer thickness is compared with model predictions.

Rogers, T.↗
NASA NTRS1990

The fast diffusion of Au IN Pb

A treatment of the phenomenon of fast diffusion in lead is presented. The model used is based upon the fast diffusion of free solute interstitials. The very large negative enhancement coefficients found in the Pb-(Au, Ag) systems is explained by the formation of first and second order clusters of vacancies and substitutional solute atoms.

Mclellan, R. B.↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
NASA NTRS1984

Measured ion-molecule reaction rates for modelling Titan's atmosphere

Rate coefficients for several two- and three-body ion-molecule reactions involving hydrocarbons have been determined at thermal energies and above using drift tube-mass spectrometer techniques. The measured rates for clustering and breakup reactions involving CH5(+) and C2H5(+) ions in methane are found to be strongly temperature dependent in the range from 80 to 240 K. The equilibrium constants determined for these reactions differ somewhat from those of Hiraoka and Kebarle (1975). Rate coefficients for two-body reactions of CH5(+), C2H5(+), N(+), H(+), and D(+) ions with methane and/or ethane have been measured. The results indicate that the product yields of several of the fast ion-molecule reactions depend strongly on ion energy (temperature), and therefore previous room-temperature results may be of limited value for model calculations of Titan's atmosphere.

Dheandhanoo, S.↗
NASA NTRS1975

The effect of grazing flow on the steady state resistance of square-edged orifices

A simple inviscid interaction model has been developed which uses thin airfoil theory to account for pressure forces exerted at the interface between the orifice and grazing flow together with a one-dimensional discharge coefficient concept. The effect of grazing flow boundary layer thickness was also included in the model. Resistance measurements for a wide range of grazing flow speeds and orifice flow rates collapse into a single curve when plotted in terms of effective discharge coefficient versus orifice-to-grazing velocity ratio. The correlation curves for inflow and outflow are different. Data for clustered orifices collapse in the same way as the single orifice. The effect of boundary layer thickness is compared with model predictions. The effect of orifice length-diameter ratio is shown to be significant for inflow but negligible for outflow.

Rogers, T.↗
NASA NTRS2015

An Assessment of Antarctic Circumpolar Current and Southern Ocean Meridional Overturning Circulation During 1958-2007 in a Suite of Interannual CORE-2 Simulations

In the framework of the second phase of the Coordinated Ocean-ice Reference Experiments (CORE-II), we present an analysis of the representation of the Antarctic Circumpolar Current (ACC) and Southern Ocean Meridional Overturning Circulation (MOC) in a suite of seventeen global ocean-sea ice models. We focus on the mean, variability and trends of both the ACC and MOC over the 19582007 period, and discuss their relationship with the surface forcing. We aim to quantify the degree of eddy saturation and eddy compensation in the models participating in CORE-II, and compare our results with available observations, previous fine-resolution numerical studies and theoretical constraints. Most models show weak ACC transport sensitivity to changes in forcing during the past five decades, and they can be considered to be in an eddy saturated regime. Larger contrasts arise when considering MOC trends, with a majority of models exhibiting significant strengthening of the MOC during the late 20th and early 21st century. Only a few models show a relatively small sensitivity to forcing changes, responding with an intensified eddy-induced circulation that provides some degree of eddy compensation, while still showing considerable decadal trends. Both ACC and MOC interannual variability are largely controlled by the Southern Annular Mode (SAM). Based on these results, models are clustered into two groups. Models with constant or two-dimensional (horizontal) specification of the eddy-induced advection coefficient show larger ocean interior decadal trends, larger ACC transport decadal trends and no eddy compensation in the MOC. Eddy-permitting models or models with a three-dimensional time varying show smaller changes in isopycnal slopes and associated ACC trends, and partial eddy compensation. As previously argued, a constant in time or space is responsible for a poor representation of mesoscale eddy effects and cannot properly simulate the sensitivity of the ACC and MOC to changing surface forcing. Evidence is given for a larger sensitivity of the MOC as compared to the ACC transport, even when approaching eddy saturation. Future process studies designed for disentangling the role of momentum and buoyancy forcing in driving the ACC and MOC are proposed.

Southern Ocean dynamics↗
DOE OSTI2025

Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations

This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.

Cluster dynamics↗
DOE OSTI2020

Clustering and α-capture reaction rate from ab initio 20 Ne

We introduce a new framework for studying clustering and for calculating α partial widths using ab initio wave functions. We demonstrate the formalism for 20 Ne, by calculating the overlap between the 16 O + α cluster configuration and states in 20 Ne computed in the ab initio symmetry-adapted no-core shell model. We present spectroscopic amplitudes and spectroscopic factors, and compare those to no-core symplectic shell-model results in larger model spaces, to gain insight into the underlying physics that drives α clustering. Specifically, we report on the α partial width of the lowest 1 – resonance in 20 Ne, which is found to be in good agreement with experiment.We also present first no-core shell-model estimates for asymptotic normalization coefficients for the ground state, as well as for the first excited 4 + state in 20 Ne that lies in a close proximity to the α + 16 O threshold. This outcome highlights the importance of correlations for developing cluster structures and for describing α widths. The widths can then be used to calculate α-capture reaction rates for narrow resonances of interest to astrophysics. Finally, we explore the reaction rate for the α-capture reaction 16 O(α, γ ) 20 Ne at astrophysically relevant temperatures and determine its impact on simulated x-ray burst abundances.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Quantifying selective solvent transport under an electric field in mixed-solvent electrolytes

Electrolytes in lithium-ion batteries comprise solvent mixtures, but analysis of ion transport is always based on treating the solvents as a single-entity. We combine electrophoretic NMR (eNMR) measurements and molecular dynamics (MD) simulations to quantify electric-field-induced transport in a concentrated solution containing LiPF 6 salt dissolved in an ethylene carbonate/ethyl methyl carbonate (EC/EMC) mixture. The selective transport of EC relative to EMC is reflected in the difference between two transference numbers, defined as the fraction of current carried by cations relative to the velocity of each solvent species. This difference arises from the preferential solvation of cations by EC and its dynamic consequences. The simulations reveal the presence of a large variety of transient solvent-containing clusters which migrate at different velocities. Rigorous averaging over different solvation environments is essential for comparing simulated and measured transference numbers. Our study emphasizes the necessity of acknowledging the presence of four species in mixed-solvent electrolytes.

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

Modeling Neutron Star Matter in the Age of Multimessenger Astrophysics

Abstract The interpretation of available and forthcoming data obtained from multimessenger astrophysical observations—potentially providing unprecedented access to neutron star properties—will require the development of novel, accurate theoretical models of dense matter. Of great importance, in this context, will be the capability for devising a description of thermal effects applicable to the study of quantities other than the equation of state, such as the transport coefficients and the neutrino mean free path in the nuclear medium. A formalism based on correlated basis states and the cluster expansion technique has been previously employed to derive a well-behaved effective interaction—suitable for use in standard perturbation theory—from a state-of-the-art nuclear Hamiltonian, including phenomenological two- and three-nucleon potentials. Here, we provide a comprehensive and self-contained account of the extension of this approach to the treatment of finite-temperature effects, and report the results of numerical calculations of a number of properties of nuclear matter with arbitrary neutron excess and temperature up to 50 MeV.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2013

The Atacama Cosmology Telescope: Likelihood for Small-Scale CMB Data

The Atacama Cosmology Telescope has measured the angular power spectra of microwave fluctuations to arcminute scales at frequencies of 148 and 218 GHz, from three seasons of data. At small scales the fluctuations in the primordial Cosmic Microwave Background (CMB) become increasingly obscured by extragalactic foregounds and secondary CMB signals. We present results from a nine-parameter model describing these secondary effects, including the thermal and kinematic Sunyaev-Zel'dovich (tSZ and kSZ) power; the clustered and Poisson-like power from Cosmic Infrared Background (CIB) sources, and their frequency scaling; the tSZ-CIB correlation coefficient; the extragalactic radio source power; and thermal dust emission from Galactic cirrus in two different regions of the sky. In order to extract cosmological parameters, we describe a likelihood function for the ACT data, fitting this model to the multi-frequency spectra in the multipole range 500 < l < 10000. We extend the likelihood to include spectra from the South Pole Telescope at frequencies of 95, 150, and 220 GHz. Accounting for different radio source levels and Galactic cirrus emission, the same model provides an excellent fit to both datasets simultaneously, with χ2/dof= 675/697 for ACT, and 96/107 for SPT. We then use the multi-frequency likelihood to estimate the CMB power spectrum from ACT in bandpowers, marginalizing over the secondary parameters. This provides a simplified 'CMB-only' likelihood in the range 500 < l < 3500 for use in cosmological parameter estimation

Cosmology↗