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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dispersion interactions in proposed covalent superhydride superconductors

Recent developments in high temperature superconducting materials under high pressure have made numerical evaluation of the superconducting transition temperature (T c ) of predicted materials critically important as a means to identification. Existing methods of calculating T c often do not agree with each other or experiment, often due to the large number of complex factors that contribute to this property; among them is the neglect of dispersion interactions in commonly used density functionals. We evaluate the effect of including dispersion interactions on the predicted superconducting properties of two examples of the covalent superhydride class of very high-T c superconducting materials. In both cases, dispersion is found to have sizable effects, increasing the electron-phonon coupling as compared to the reference case of elemental niobium. A detailed investigation traces the origin of this effect in a 270 GPa $\mathrm {R3m CSH_7}$ structure to structural distortions driven by long-range electron-phonon interactions rather than novel bonding networks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Exploiting universal nonlocal dispersion in optically active materials for spectro-polarimetric computational imaging

Recent years have seen significant advancements in exploring novel light-matter interactions such as hyperbolic dispersion within natural crystals. However, current studies have predominantly concentrated on local optical response of materials characterized by a dielectric tensor without spatial dispersion. Here, we investigate the nonlocal response in optically-active crystals with screw symmetries, revealing their lossless, super-dispersive properties compared to traditional optical response functions. We leverage this universal nonlocal dispersion, i.e. the dispersion of optical rotatory power, to explore a novel spectral de-multiplexing scheme compared to conventional gratings, prisms and metasurfaces. We design and demonstrate an ‘Nonlocal-Cam’ - a camera that exploits nonlocal dispersion through sampling of polarized spectral states and the application of computational spectral reconstruction algorithms. The Nonlocal-Cam captures information in both laboratory and outdoor field experiments which is unavailable to traditional intensity cameras - the spectral texture of polarization. Merging the fields of nonlocal electrodynamics and computational imaging, our work paves the way for exploiting nonlocal optics of optically active materials in a variety of applications, from biological microscopy to physics-driven machine vision and remote sensing.

Wang, Xueji [Purdue Univ., West Lafayette, IN (Uni↗
DOE OSTI2020

Crustal Structure of the Mesopotamian Plain, East of Iraq

The crustal structure of Iraq was investigated through analyzing teleseismic data from 12 new seismic stations. Three seismic stations are located within the Zagros Fold-Thrust Belt, and nine are within the Mesopotamian Plain. Joint inversion of P wave receiver function and Rayleigh wave dispersion data were employed to resolve S wave velocity structure models beneath each station. Combining these models with available Moho depths within and around the study area reveals that the Moho depth is smoothly increasing from the Arabian platform toward the Zagros Mountains. Further, an exceptional deeper root is observed near the eastern edge of the Mesopotamian Plain where sedimentary pile is the thickest. This root was interpreted as a structure inherited from the successive Mesozoic rifting of the NE Arabian platform enhanced by sedimentary loading and progressive subsidence. A low-velocity uppermost mantle was observed beneath the Arabian Foredeep attesting the existence of a low-strength lithospheric mantle beneath the region southwest from the Zagros deformation front. The weak rheology of the uppermost mantle may have allowed local sinking of the crust and deepening of the Moho boundary due to vertical loading and the Late Miocene lateral contraction.

58 GEOSCIENCES↗
NASA NTRS1987

Theory of atomic additivity in molecular hyperpolizabilities

Hyperpolarizability is a function of frequency. This is called dispersion. Because of the Kramers-Kronig relations, researchers expect that a material that is dispersing light is also absorbing it. Where there is both dispersion and absorption, the molecular polarizabilities are complex functions of the frequency. This led researchers to consider atomic additivity in both the real and imaginary parts of the ordinary and hyperpolarizabilities. This effort is desirable not only from a theoretical point of view, but also because of the existence of a large body of complex refractive index data, which may be used to test the additivity principle with the complex valued ordinary dipole polarizability.

Baird, James K.↗
NASA NTRS1982

IUE data reduction - The parameterization of the motion of the IUE reseau grids and spectral formats as a function of time and temperature

Improvements are made on IUE data reduction using corrected reseau positions and dispersion constants for temperature variations and secular effects. Models describing the motion of the high dispersion spectral format as a function of THDA alone reduce the scatter in the predicted position of a given wavelength, and scatter is further reduced when a linear dependence on time is also allowed. A correction technique is presented for early data which reduces errors in wavelength assignments from over 30 km/s to less than 3 km/s in high dispersion. The reseau temperature correction helps locate the minimum background signal, centered between the echelle orders. The residual uncertainty of 2 km/s for SWP and 2.7 km/s for LWR makes the wavelength accuracy of time and temperature corrected IUE spectra comparable to that of temperature corrected data from the Copernicus satellite.

Thompson, R. W.↗
NASA NTRS1993

Prediction of three sigma maximum dispersed density for aerospace applications

Free molecular heating (FMH) is caused by the transfer of energy during collisions between the upper atmosphere molecules and a space vehicle. The dispersed free molecular heating on a surface is an important constraint for space vehicle thermal analyses since it can be a significant source of heating. To reduce FMH to a spacecraft, the parking orbit is often designed to a higher altitude at the expense of payload capability. Dispersed FMH is a function of both space vehicle velocity and atmospheric density, however, the space vehicle velocity variations are insignificant when compared to the atmospheric density variations. The density of the upper atmosphere molecules is a function of altitude, but also varies with other environmental factors, such as solar activity, geomagnetic activity, location, and time. A method has been developed to predict three sigma maximum dispersed density for up to 15 years into the future. This method uses a state-of-the-art atmospheric density code, MSIS 86, along with 50 years of solar data, NASA and NOAA solar activity predictions for the next 15 years, and an Aerospace Corporation correlation to account for density code inaccuracies to generate dispersed maximum density ratios denoted as 'K-factors'. The calculated K-factors can be used on a mission unique basis to calculate dispersed density, and hence dispersed free molecular heating rates. These more accurate K-factors can allow lower parking orbit altitudes, resulting in increased payload capability.

Charles, Terri L.↗
NASA NTRS2006

Preparation and Properties of Nanocomposites Prepared From Shortened, Functionalized Single-Walled Carbon Nanotubes

As part of a continuing materials development activity, low color space environmentally stable polymeric materials that possess sufficient electrical conductivity for electrostatic charge dissipation (ESD) have been investigated. One method of incorporating sufficient electrical conductivity for ESD without detrimental effects on other polymer properties of interest (i.e., optical and thermo-optical) is through the incorporation of single-walled carbon nanotubes (SWNTs). However, SWNTs are difficult to fully disperse in the polymer matrix. One means of improving dispersion is by shortening and functionalizing SWNTs. While this improves dispersion, other properties (i.e., electrical) of the SWNTs can be affected which can in turn alter the final nanocomposite properties. Additionally, functionalization of the polymer matrix can also influence nanocomposite properties obtained from shortened, functionalized SWNTs. The preparation and characterization of nanocomposites fabricated from a polyimide, both functionalized and unfunctionalized, and shortened, functionalized SWNTs will be presented.

Smith, J. G., Jr.↗
NASA NTRS1993

Textures and clusters

We discuss the properties of galaxy clusters expected in a texture-seeded, CDM-dominated, Omega = 1 universe. Assuming that the textures are spherical, we use the spherical collapse model to compute the cluster velocity dispersion (or temperature) distribution function. For objects of mass 10 exp 11 to 10 exp 15 solar masses, we find v varies as M super gamma with gamma of about 0.25. An unbiased (b = 1) texture model predicts too many high-velocity dispersion clusters. A biased texture model appears to be compatible with cluster properties inferred from optical and X-ray observations. In the texture model, the cluster velocity distribution functio does not evolve rapidly; thus, the model predicts the existence of rich clusters at moderate redshift (about 1-2).

Bartlett, James G.↗
NASA NTRS1994

Mode properties of low-frequency waves: Kinetic theory versus Hall-MHD

In fluid theory, the ordering of low-frequency modes in a homogeneous plasma is based on the phase velocity, since modes do not intersect each other in dispersion diagrams as a function of wavenumber or other parameters. In linear kinetic theory, modes cross each other. Thus a consistent and useful classification should be based on the physical properties of the modes instead. This paper attempts such a classification by documeting the dispersion and general mode properties of the low-frequency waves (omega much less than (OMEGA(sub ci) OMEGA(sub ce) (exp 1/2)), where OMEGA(sub ci), OMEGA(sub ce) are the cyclotron frequencies of the ions and electrons, respectively) in kinetic theory, and by comparing them to the results of two-fluid theory. Kinetic theory gives a seperate Alfven/ion-cyclotron (A/IC) wave with phase speed Omega/k approximately = v(sub A) cos theta for omega much less than OMEGA(sub ci), where v(sub A) is the Alfven velocity and theta the angle of propagation between wave vector k and background magnetic field B(sub o). For a given wavenumber, the magnetosonic mode is a double-valued solution with a singular point in theta, beta parameter space, where beta is the ratio of thermal pressure to magnetic pressure. It is shown that a branch cut starting at the singular point theta approximately 30 deg, beta approximately 3 and leading to larger beta gives a practical and consitent seperation of this double-valued magnetosonic solution. Selection of this branch cut results in a moderately damped fast/magnetos onic and a heavily damped slow/sound wave. A comprehensive review of the polarization, compressibility and other mode properties is given and shown to be consistent with the selected branch cut. At small wavenumbers, the kinetic mode properties typically start to deviate significantly from their fluid counterparts at beta approximately 0.5. At larger beta, there is no longer a consistent correspondence between the fluid and kinetic modes. Kinetic theory also dictates the use of different mode properties to distinguish between them in observational data. For example, the phase between the density and magnetic field perturbation may become useless at high beta, whereas the direction of the magnetic field perturbations with respect to k and B(sub o) remains a useful characteristic. Two quantities based on this characteristic are suggested and are shown to be useful also to distinguish between the mirror mode and A/IC waves in a plasma with temperature anisotropy.

Krauss-Varban, D.↗
DOE OSTI2025

Machine-learning-informed scattering correlation analysis of sheared colloids

We have carried out theoretical analysis, Monte Carlo simulations and machine-learning analysis to quantify microscopic rearrangements of dilute dispersions of spherical colloidal particles from coherent scattering intensity. Both monodisperse and polydisperse dispersions of colloids were created and underwent a rearrangement consisting of an affine simple shear and non-affine rearrangement using the Monte Carlo method. We calculated the coherent scattering intensity of the dispersions and the correlation function of intensity before and after the rearrangement and generated a large data set of angular correlation functions for varying system parameters, including number density, polydispersity, shear strain and non-affine rearrangement. Singular value decomposition of the data set shows the feasibility of machine-learning inversion from the correlation function for the polydispersity, shear strain and non-affine rearrangement using only three parameters. A Gaussian process regressor is then trained on the data set and can retrieve the affine shear strain, non-affine rearrangement and polydispersity with relative errors of 3%, 1% and 6%, respectively. Altogether, our model provides a framework for quantitative studies of both steady and non-steady microscopic dynamics of colloidal dispersions using coherent scattering methods.

Gaussian process regression↗
DOE OSTI2022

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent charge embedding procedure. The present work presents a systematic study of how XSAPT interaction energies and energy components converge with respect to the choice of Gaussian basis set. Errors can be reduced in a systematic way using correlation-consistent basis sets, with aug-cc-pVTZ results converged within <0.1 kcal/mol. Similar (if slightly less systematic) behavior is obtained using Karlsruhe basis sets at much lower cost, and we introduce new versions with limited augmentation that are even more efficient. Pople-style basis sets, which are more efficient still, often afford good results if a large number of polarization functions are included. The dispersion models used in XSAPT afford much faster basis-set convergence as compared to the perturbative description of dispersion in conventional SAPT, meaning that “compromise” basis sets (such as jun-cc-pVDZ) are no longer required and benchmark-quality results can be obtained using triple-ζ basis sets. The use of diffuse functions proves to be essential, especially for the description of hydrogen bonds. As a result, the “δ(Hartree–Fock)” correction for high-order induction can be performed in double-ζ basis sets without significant loss of accuracy, leading to a mixed-basis approach that offers 4× speedup over the existing (cubic scaling) XSAPT approach.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS2008

Progress toward Making Epoxy/Carbon-Nanotube Composites

A modicum of progress has been made in an effort to exploit single-walled carbon nanotubes as fibers in epoxy-matrix/fiber composite materials. Two main obstacles to such use of carbon nanotubes are the following: (1) bare nanotubes are not soluble in epoxy resins and so they tend to agglomerate instead of becoming dispersed as desired; and (2) because of lack of affinity between nanotubes and epoxy matrices, there is insufficient transfer of mechanical loads between the nanotubes and the matrices. Part of the effort reported here was oriented toward (1) functionalization of single-walled carbon nanotubes with methyl methacrylate (MMA) to increase their dispersability in epoxy resins and increase transfer of mechanical loads and (2) ultrasonic dispersion of the functionalized nanotubes in tetrahydrofuran, which was used as an auxiliary solvent to aid in dispersing the functionalized nanotubes into a epoxy resin. In another part of this effort, poly(styrene sulfonic acid) was used as the dispersant and water as the auxiliary solvent. In one experiment, the strength of composite of epoxy with MMA-functionalized-nanotubes was found to be 29 percent greater than that of a similar composite of epoxy with the same proportion of untreated nanotubes.

Tiano, Thomas↗
DOE OSTI2021

The HectoMAP Cluster Survey: Spectroscopically Identified Clusters and their Brightest Cluster Galaxies (BCGs)

We apply a friends-of-friends (FoF) algorithm to identify galaxy clusters and we use the catalog to explore the evolutionary synergy between brightest cluster galaxies (BCGs) and their host clusters. We base the cluster catalog on the dense HectoMAP redshift survey (2000 redshifts deg -2 ). The HectoMAP FoF catalog includes 346 clusters with 10 or more spectroscopic members within the range 0.05 < z < 0.55 and with a median z = 0.29. We list these clusters and their members. We also include central velocity dispersions (σ*, BCG ) for the FoF cluster BCGs, a distinctive feature of the HectoMAP FoF catalog. HectoMAP clusters with higher galaxy number density (80 systems) are all genuine clusters with a strong concentration and a prominent BCG in Subaru/Hyper Suprime-Cam images. The phase-space diagrams show the expected elongation along the line of sight. Lower-density systems include some low reliability systems. We establish a connection between BCGs and their host clusters by demonstrating that σ*, BCG /σ cl decreases as a function of cluster velocity dispersion (σ cl ), in contrast, numerical simulations predict a constant σ*, BCG /σ cl . Sets of clusters at two different redshifts show that BCG evolution in massive systems is slow over the redshift range z < 0.4. The data strongly suggest that minor mergers may play an important role in BCG evolution in clusters with σ cl ≳ 300 km s -1 . For lower mass systems (σ cl < 300 km s -1 ), major mergers may play a significant role. The coordinated evolution of BCGs and their host clusters provides an interesting test of simulations in high-density regions of the universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Tailoring the Near-Surface Environment of Rh Single-Atom Catalysts for Selective CO 2 Hydrogenation

For this study, we used a combination of experimental spectroscopies, density functional theory calculations, and CO 2 hydrogenation studies to investigate the effects of modifying single-atom Rh 1 /TiO 2 catalysts with functionalized phosphonic acid monolayers. We found that the deposition of specific amine-functionalized ligands resulted in an ~8× increase in site-specific CO 2 reduction turnover frequency at 150 °C and a ~2× increase at 250 °C. On-stream stability also improved following ligand deposition. The effect of the modifier on reactivity was highly sensitive to the proximity of the amine functional group to the surface, which was controlled by adjusting the length of the phosphonic acid tail. Furthermore, deposition of alkyl phosphonic acids without an amine functional group resulted in blocked CO 2 adsorption and a near-complete loss of catalytic activity. Infrared spectroscopy studies suggested that the amine group provided binding sites for CO 2 that enabled hydrogenation when the amine was positioned near a Rh1 site. Phosphonic acid-modified catalysts also exhibited high selectivity to CO over the series product methane; the selectivity effect was traced to modification of the Rh1 sites to favor CO desorption. Phosphonic acid deposition resulted in 80–90% loss of accessible Rh1 sites, likely due to blocking by tail groups. However, even with the loss of sites, under low-temperature reaction conditions, the rates of CO 2 hydrogenation were improved with the coatings, indicating that the remaining sites are highly efficient. Organic functionalization of the supports for atomically dispersed catalysts offers the opportunity to precisely control the positioning of functional groups in the vicinity of a well-defined active site, potentially enabling an additional level of control over active site design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Amorphous dispersions of flubendazole in hydroxypropyl methylcellulose: Formulation stability assisted by pair distribution function analysis

Here, we use X-ray pair distribution function (PDF) analysis applied to high-energy synchrotron X-ray powder diffraction data to evaluate the amorphous solid dispersions interactions and their aging stability. The obtained systems are based on hydroxypropyl methylcellulose (hypromellose) derivatives and flubendazole (FBZ) drug dispersions prepared using a spray-dryer technique. We carry out stability studies under aging parameters (40 °C/75% relative humidity) to tune the systems’ recrystallization. The results reveal that ion-base interactions between the drug-polymer matrix are responsible for reducing clustering processes yielding slower recrystallization and different ordering in the hypromellose phthalate (HPMCP/FBZ) and hypromellose acetate succinate (HPMC-AS/FBZ) systems and complete drug clustering in hypromellose (HPMC-E3/FBZ). The structural ordering was accessed using differential X-ray PDFs that revealed the region between 3.5 Å and 5.0 Å could be related to FBZ intermolecular interactions and is more ordered for the least stable system (HPMC-E3/FBZ) and less ordered for the most stable system (HPMCP/FBZ). These results show that the ion-base interactions between drug and matrix occur at these intermolecular distances.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Efficient Pd on carbon catalyst for ammonium formate dehydrogenation: Effect of surface oxygen functional groups

Formate solution is one of a kind promising liquid organic hydrogen carrier but suffers from kinetic challenges. This study investigates the kinetics of the surfacefunctionalized Pd on carbon catalysts for formate dehydrogenation and the impact of O-functional groups. Here, the fraction of the distinguished O-functional groups was modulated by the different concentrated HNO 3 solutions treatment or by H 2 reduction. This study shows that the O-functional groups play critical roles in dispersing Pd nanoparticles and decreasing the activation energy for dehydrogenation. Density functional theory (DFT) calculation reveals that most O-functional groups enhance formate adsorption on the Pd active site. However, the existence of C=O groups consumes reducing agents and hinders the formation of metallic Pd. The electron transfer from Pd to oxygen functional groups is unfavorable to dehydrogenation. The as-prepared Pd5/re-ACA (reduced activated carbon washed by acid) exhibited significant activity with a higher turnover frequency of 13,511 h -1 than commercial Pd/C.

54 ENVIRONMENTAL SCIENCES↗