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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2021

Seawater Debye Model Function at L-Band and Its Impact on Salinity Retrieval From Aquarius Satellite Data

A model function of seawater, which specifies the dielectric constant of seawater as a function of salinity, temperature, and frequency, is important for the retrieval of sea surface salinity using satellite data. In 2017, a model function has been developed based on measurement data at 1.4134 GHz using a third-order polynomial expression in salinity ( S ) and temperature ( T ). Although the model showed improvements in salinity retrieval, it had an inconsistent behavior between partitioned salinities. To improve the stability of the model, new dielectric measurements of seawater have been made recently over a broad range of salinities and temperatures to expand the data set used for developing the model function. The structure of the model function has been changed from a polynomial expansion in S and T to a physics-based model consisting of a Debye molecular resonance term plus a conductivity term. Each unknown parameter is expressed in S and T based on the expanded measurement data set. Physical arguments have been used to limit the number of unknown coefficients in these expressions to improve the stability of the model function. The new model function has been employed in the retrieval algorithm of the Aquarius satellite mission to obtain a global salinity map. The retrieved salinity using a different model function is compared with in situ data collected by Argo floats to evaluate the impact and the performance of model functions. The results indicate that the new model function has significant improvements in salinity retrieval compared with other existing models.

Seawater↗
DOE OSTI2020

In situ high-temperature X-ray diffraction study of Sc-doped titanium oxide nanocrystallites

Titanium dioxide is an inexpensive wide-gap highly ionic semiconductor with striking photocatalytic capabilities in several heterogeneous photoredox reactions. A small crystal size is desirable to maximize the surface area, since photocatalytic reactions occur at the surface of a photocatalyst. Presented in this work are the synthesis and microstructural characterization of 4 at.% Sc-doped TiO 2 (4SDT) prepared by water-based co-precipitation. The crystal structure of 4SDT was examined via in situ high-temperature powder X-ray diffraction experiments from 25 to 1200°C. Rietveld analysis revealed single-phase anatase up to 875°C, while at 900°C the anatase-to-rutile phase transformation occurred and at higher temperatures additional reflections of Sc-rich phases (Sc 2 TiO 5 from 975°C and Ti 3 Sc 4 O 12 or Sc 2 O 3 at 1200°C) were observed. Debye function analysis (DFA) was applied to model the total scattering pattern directly in reciprocal space, allowing the reconstruction of Ti vacancies. Both Rietveld and DFA methods were applied to estimate the nanocrystallite size and shape with consistent growth in crystallite size with temperature: an ellipsoid shape with equatorial ~4.7 nm / axial (001) ~6.9 nm at 25°C to equatorial ~27.9 nm / axial (001) ~39.6 nm at 900°C refined by Rietveld analysis, versus a cylinder shape with D a , b = 4.3 nm and size dispersion σ ab = 1.5 nm, L c = 4.9 nm and σ c = 2.3 nm at 25°C to D a , b = 21.4 nm, σ ab = 8.3 nm, L c = 23.9 and σ c = 10.9 nm at 900°C estimated by DFA. The microstructural changes obtained by Rietveld and DFA methods were supported by high-resolution transmission electron microscopy image analysis, as well as by the less direct nitrogen sorption techniques that provide information on the size of non-agglomerated and dense particles. The Ti site-occupancy factor showed a linear increase from 0.6–0.8 at 25°C to unity at 900°C for anatase, and from ~0.7 at 900°C to unity at 1200°C for rutile, via Rietveld analysis and DFA.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of Added Salt on Chain Conformations in Poly(ethylene oxide) Melts: SANS Analysis with Complications

Poly(ethylene oxide) (PEO)-based electrolytes have gained increasing attention in both the rechargeable battery industry and fundamental research, but any influence of the ions on the polymer conformation is not fully understood. Small-angle neutron scattering (SANS) is a powerful means to determine single-polymer chain conformations. We conducted SANS experiments on 50:50 blends of perdeuterated PEO (dPEO) and hydrogenous PEO (hPEO) of two different molecular weights (20 and 40 kDa) doped with two different salts (LiTFSI and LiClO 4 ) at various concentrations. An additional measurement with LiI is also reported. The scattering profiles of salt-doped dPEO/hPEO blends were measured, and the incoherent scattering from dPEO and hPEO doped with salt was measured separately. A strong low q upturn was observed in some of the blends and in the pure dPEO homopolymers. The statistical segment lengths of PEO–salt mixtures were derived using a Kratky analysis. The segment length decreases modestly with increasing amounts of LiTFSI but apparently first increases then decreases with added LiClO 4 . At the highest salt concentration examined (r = [Li+]/[EO] = 0.125), a roughly 10% decrease in the statistical segment length was observed in both LiTFSI and LiClO 4 -doped PEOs, for both molecular weights. This work confirms that added salt causes a contraction of the PEO chain dimensions, but the effect appears slightly weaker than reported recently. Certain difficulties in data analysis are also discussed, including the unexplained low q scattering even in pure deuterated polymers, uncertainties in background subtraction, and inappropriate application of the Debye function.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Determination of a Two-Phase Structure of Nanocrystals: GaN and SiC

The properties of nano-crystalline materials are critically dependent on the structure of the constituent grains. Experimental conditions necessary to perform structural analysis of nanocrystalline materials as a two-phase core-surface shell system are discussed. It is shown, that a standard X-ray diffraction measurements and analysis are insufficient and may lead to incorrect conclusions as to the real structure of the materials. A new method of evaluation of powder diffraction data based on the analysis of the shift of the Bragg reflections from their perfect-lattice positions was developed. "Apparent lattice parameters" quantity, alp, was introduced and calculated from the actual positions of each individual Bragg reflection. The alp values plotted versus diffraction vector (Q) show characteristic features that are used for evaluation of the experimental results. The study was based on modeling of nano-grains and simulations of theoretical intensity profiles using the Debye functions. The method was applied to the analysis of synchrotron X-ray diffraction data of GaN and SiC nanocrystals. A presence of strained surface shell and a considerable internal pressure (GaN) in the nanoparticles was concluded.

Palosz, W.↗
NASA NTRS2002

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).

Palosz, B.↗
NASA NTRS2002

Effect of the Chemical State of the Surface on the Relaxation of the Surface Shell Atoms in SiC and GaN Nanocrystals

The effect of the chemical state of the surface of nanoparticles on the relaxation in the near-surface layer was examined using the concept of the apparent lattice parameter (alp) determined for different diffraction vectors Q. The apparent lattice parameter is a lattice parameter determined either from an individual Bragg reflection, or from a selected region of the diffraction pattern. At low diffraction vectors the Bragg peak positions are affected mainly by the structure of the near-surface layer, while at high Q-values only the interior of the nano-grain contributes to the diffraction pattern. Following the measurements on raw (as prepared) powders we investigated powders cleaned by annealing at 400C under vacuum, and the same powders wetted with water. Theoretical alp-Q plots showed that the structure of the surface layer depends on the sample treatment. Semi-quantitative analysis based on the comparison of the experimental and theoretical alp-Q plots was performed. Theoretical alp-Q relations were obtained from the diffraction patterns calculated for models of nanocrystals with a strained surface layer using the Debye functions.

Palosz, B.↗
NASA NTRS2021

Debye Dielectric Model Function for Seawater Based on Expanded L-Band Measurement Data Set

New seawater dielectric measurements have recently been made over a broad range of salinities and temperatures at the George Washington University (GW). These measurements have been used to refine the existing dielectric model function of seawater for salinity retrieval. The mathematical structure of the new model function has been investigated to: (a) look for a physical basis for the mathematical form; and (b) to optimize the accuracy of data fitting. The Debye model has been chosen to represent the dielectric constant of seawater as a function of salinity (S), temperature (T) and frequency (f). The retrieved salinity using the Debye model has good agreement with the in-situ data collected by Argo floats. The global differences in retrieved salinity and in-situ data will be presented at the meeting.

ocean salinity↗
NASA NTRS1966

Time history of the magnetospheric cavity.

Cyclotron radius, magnetospheric boundary and Debye length scaling parameters for magnetospheric cavity arising from solar wind- induced geomagnetic storm and visibility of quasi- Van Allen belts

VAN ALLEN BELT↗
DOE OSTI2021

Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the fluctuating immersed-boundary approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both algorithms the immersed-boundary method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long-range electrostatic interactions are computed by solving the Poisson equation, with short-range corrections included using an immersed-boundary variant of the classical particle-particle particle-mesh technique. Also included is a short-range repulsive force based on the Weeks-Chandler-Andersen potential. This methodology is validated by comparison to Debye-Hückel theory for ion-ion pair correlation functions, and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In each case, good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

DFT Calculation of Thermal Expansion within Debye-Grüneisen Framework Made Simple and Accurate

The density functional theory (DFT) based Debye-Grüneisen approach is a computational method used to calculate the thermodynamic properties of materials by relating the volume dependence of the Debye frequency to the Grüneisen parameter. In this study, we propose a new model to describe the volume dependence of the Grüneisen parameter. This model offers a simple yet accurate approach to predict the thermal expansion of materials within the framework of the Debye-Grüneisen theory. Specifically, for pure elements or species used as a reference system, we calibrated the parameters to reproduce the experimental coefficient of thermal expansion, heat capacity, and entropy. For compounds with arbitrary compositions, the parameters are determined by taking the arithmetic or geometric average of those obtained from the pure elements or species based on their composition. We then compared the model prediction with experiments. This allowed for a comprehensive characterization of the thermal expansion behavior of various materials.

Wang, Yi↗
DOE OSTI2022

Modeling electrokinetic flows with the discrete ion stochastic continuum overdamped solvent algorithm

In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the discrete ion stochastic continuum overdamped solvent (DISCOS) algorithm was derived for triply periodic domains, and was validated through ion-ion pair correlation functions and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In extending this approach to include an accurate treatment of physical boundaries we must address several important issues. First, the modifications to the spreading and interpolation operators necessary to incorporate interactions of the ions with the boundary are described. Next we discuss the modifications to the electrostatic solver to handle the influence of charges near either a fixed potential or dielectric boundary. An additional short-ranged potential is also introduced to represent interaction of the ions with a solid wall. Finally, the dry diffusion term is modified to account for the reduced mobility of ions near a boundary, which introduces an additional stochastic drift correction. Herein, several validation tests are presented confirming the correct equilibrium distribution of ions in a channel. Additionally, the methodology is demonstrated using electro-osmosis and induced-charge electro-osmosis, with comparison made to theory and other numerical methods. Notably, the DISCOS approach achieves greater accuracy than a continuum electrostatic simulation method. We also examine the effect of under-resolving hydrodynamic effects using a “dry diffusion” approach, and find that considerable computational speedup can be achieved with a negligible impact on accuracy.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1993

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Jung, Young-Dae↗