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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
DOE OSTI2020

Discrete Open-Shell Tris(bipyridinium radical cationic) Inclusion Complexes in the Solid State

In the solid state the properties of organic radicals depend heavily on radical-radical interactions that are influenced by the superstructure of the crystalline phase. Here, we report the synthesis and characterization of a substituted tetracationic cyclophane, cyclobis(paraquat-p-1,4- dimethoxyphenylene), and outline how its bisradical dicationic redox state associates with the methyl viologen radical cation (MV •+ ) to give a trisradical tricationic inclusion complex. The (super)structures of the reduced cyclophane and this 1:1 complex in the solid-state deviate from the analogous (super)structures observed for the reduced state of cyclobis(paraquat-p-phenylene) and that of its trisradical tricationic complex. Titration experiments with a range of guests reveal that the methoxy substituents on the para-xylenyl do not influence significantly of the binding affinity of the cyclophane for small neutral guests, whereas the affinity decreases by an order of magnitude for larger radical cationic guests such as MV •+ . X-Ray diffraction reveals that the solid- state structures of the tricationic trisradical complexes to be a discrete entity with weak intermolecular orbital overlap between the neighboring complexes. Transient nutation EPR experiment and DFT calculations confirm that the complex has a doublet spin configuration in the ground state as a result of the strong orbital overlap within the complex, while the quartet-state spin configuration is higher in energy and so is inaccessible at ambient temperature. The superconducting quantum interference device (SQUID) measurement reveals that trisradical tricationic complexes interact antiferromagnetically (J/k = - 2.33 K) and form a 1D Heisenberg antiferromagnetic chain along the a-axis in the crystal. Furthermore, these results offer new insights into the design and synthesis of organic magnetic materials based on host-guest inclusion complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

Life at the Common Denominator: Mechanistic and Quantitative Biology for the Earth and Space Sciences

The remarkable challenges and possibilities of the coming few decades will compel the biogeochemical and astrobiological sciences to characterize the interactions between biology and its environment in a fundamental, mechanistic, and quantitative fashion. The clear need for integrative and scalable biology-environment models is exemplified in the Earth sciences by the challenge of effectively addressing anthropogenic global change, and in the space sciences by the challenge of mounting a well-constrained yet sufficiently adaptive and inclusive search for life beyond Earth. Our understanding of the life-planet interaction is still, however, largely empirical. A variety of approaches seek to move from empirical to mechanistic descriptions. One approach focuses on the relationship between biology and energy, which is at once universal (all life requires energy), unique (life manages energy flow in a fashion not seen in abiotic systems), and amenable to characterization and quantification in thermodynamic terms. Simultaneously, a focus on energy flow addresses a critical point of interface between life and its geological, chemical, and physical environment. Characterizing and quantifying this relationship for life on Earth will support the development of integrative and predictive models for biology-environment dynamics. Understanding this relationship at its most fundamental level holds potential for developing concepts of habitability and biosignatures that can optimize astrobiological exploration strategies and are extensible to all life.

Hoehler, Tori M.↗
NASA NTRS2002

Interaction of Porosity with a Planar Solid/Liquid Interface

In this paper, an investigation of the interaction between gas porosity and a planar solid/liquid (SL) interface is reported. A two-dimensional numerical model able to accurately track sharp SL interfaces during solidification of pure metals and alloys is proposed. The finite difference method and a rectangular undeformed grid are used for computation. The SL interface is described through the points of intersection with the grid lines. Its motion is determined by the thermal and solute gradients at each particular point. Changes of the interface temperature because of capillarity or solute redistribution as well as any perturbation of the thermal and solute field produced by the presence of non-metallic inclusions can be computed. To validate the model, the dynamics of the interaction between a gas pore and a solidification front in metal alloys was observed using a state of the art X-ray Transmission Microscope. The experiments included observation of the distortion of the SL interface near a pore, real-time measurements of the growth rate and the change in shape of the porosity during interaction with an advancing SL interface in pure Al and Al-0.25 wt% Au alloy. In addition, porosity induced solute segregation patterns surrounding a pore were also quantified.

Catalina, Adrian V.↗
NASA NTRS2004

Interaction of Porosity with a Planar Solid/Liquid Interface

In this article, an investigation of the interaction between gas porosity and a planar solid/liquid (SL) interface is reported. A two-dimensional numerical model able to accurately track sharp SL interfaces during solidification of pure metals and alloys is proposed. The finite-difference method and a rectangular undeformed grid are used for computation. The SL interface is described through the points of intersection with the grid lines. Its motion is determined by the thermal and solute gradients at each particular point. Changes of the interface temperature because of capillarity or solute redistribution as well as any perturbation of the thermal and solute field produced by the presence of non-metallic inclusions can be computed. To validate the model, the dynamics of the interaction between a gas pore and a solidification front in metal alloys was observed using a state of the art X-ray transmission microscope (XTM). The experiments included observation of the distortion of the SL interface near a pore, real-time measurements of the growth rate, and the change in shape of the porosity during interaction with the SL interface in pure Al and Al-0.25 wt pct Au alloy. In addition, porosity-induced solute segregation patterns surrounding a pore were also quantified.

Catalina, Adrian V.↗
DOE OSTI2014

Density functional theory study of chemical sensing on surfaces of single-layer MoS{sub 2} and graphene

In this work, density functional theory (DFT) calculations have been used to investigate chemical sensing on surfaces of single-layer MoS{sub 2} and graphene, considering the adsorption of the chemical compounds triethylamine, acetone, tetrahydrofuran, methanol, 2,4,6-trinitrotoluene, o-nitrotoluene, o-dichlorobenzene, and 1,5-dicholoropentane. Physisorption of the adsorbates on free-standing surfaces was analyzed in detail for optimized material structures, considering various possible adsorption sites. Similar adsorption characteristics for the two surface types were demonstrated, where inclusion of a correction to the DFT functional for London dispersion was shown to be important to capture interactions at the interface of molecular adsorbate and surface. Charge transfer analyses for adsorbed free-standing surfaces generally demonstrated very small effects. However, charge transfer upon inclusion of the underlying SiO{sub 2} substrate rationalized experimental observations for some of the adsorbates considered. A larger intrinsic response for the electron-donor triethylamine adsorbed on MoS{sub 2} as compared to graphene was demonstrated, which may assist in devising chemical sensors for improved sensitivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Measurement of $d^2 \sigma/d|\vec{q}|d E_{avail}$ and 2p2h contribution using charged current $\nu_\mu$ interactions in the NOvA Near Detector

This Thesis presents the analysis methods and measurement of the $d^2 \sigma/d|\vec{q}|d E_{avail}$-CC inclusive cross section that describes neutrino scattering in a predominantly hydrocarbon medium. Studies that are prerequisite for the analysis including, variable determinations, event selections, efficiency, purity determinations, and systematic uncertainty estimations, are summarized. Tests of the analysis are also detailed, and shown to reproduce the input distributions. The double-differential cross-section measurement provides the foundation for determination of the inclusive rate for the excess induced by 2p2h processes together with nuclear medium effects that are not described by the Fermi gas model. The methodology for the extraction of this rate, defined as the excess observed relative to the rate estimated for known single-nucleon interactions, is described in detail. The following new measurements are reported in this Thesis: (1) The $\nu_\mu-$CC inclusive double-differential cross section as a function of three-momentum transfer and available hadronic energy, for an average $E_\nu$ of 1.8 GeV, is obtained. The double-differential cross section value that obtains when the bin widths are taken to be the dimensions of the entire analysis domain, e.g. $0.2 \le |\vec{q}| \le 2.0 GeV/c$ and $0.0 \le E_{avail} \le 2.0$ GeV, is inclusive cross section is $(6.05 \pm 0.75)\times10^{-39}$ cm$^2$/GeV/GeV/$c$/nucleon. An event excess attributed to 2p2h-MEC processes is observed; most of the rate occurs in a contiguous phase space region $0.3 \le |\vec{q}| \le 1.0$ GeV$/c$ $0.0 \le E_{avail} \le 0.35$ GeV. This rate represents $12.0\pm 6.5\%$ of the observed CC inclusive cross section; its cross section ratio relative to CCQE scattering is estimated to be $44.3 \pm 23.9\%$.

Olson, Travis Grant↗
NASA NTRS2001

Particle Engulfment and Pushing (PEP): Past Micro-Gravity Experiments and Future Experimental Plan on the International Space Station (ISS)

The interaction of an insoluble particle with a growing solid-liquid interface (SLI) has been a subject of investigation for the four decades. For a metallurgist or a material scientist understanding the fundamental physics of such an interaction is relevant for applications that include distribution of reinforcement particles in metal matrix composites, inclusion management in castings, and distribution of Y2Ba1Cu1O5 (211) precipitates (flux pinning sites) in Y1Ba2Cu3O7 (123) superconducting crystals. The same physics is also applicable to other areas including geological applications (frost heaving in soils) and preservation of biological cells. Experimentally this interaction can be quantified in terms of a critical growth velocity, Vcr, of the SLI below which particles are pushed ahead of the advancing interface, and above which the particles are engulfed. Past experimental evidence suggests that this Vcr is an inverse function of the particle radius, R. In order to isolate the fundamental physics that governs such a relationship it is necessary to minimize natural convection at the SLI that is inherent in ground based experiments. Hence for the purpose of producing benchmark data (Vcr vs. R) PEP is a natural candidate for micro-gravity experimentation. Accordingly, experiments with pure Al containing a dispersion of ZrO2 particles and an organic analogue, succinonitrile (SCN) containing polystyrene particles have been performed on the LMS and USMP-4 mission respectively. In this paper we will summarize the experimental data that was obtained during these two micro-gravity missions and show that the results differ compared to terrestrial experiments. We will also discuss the basic elements of our analytical and numerical model and present a comparison of the predictions of these models against micro-gravity experimental data. Finally. we will discuss our future experimental plan that includes the ISS glovebox and MSRRl.

Sen, Subhayu↗
DOE OSTI2021

Global and local texture development during initial plastic deformation of cold-pilgered Zircaloy-4 tubing

In this work we present a thorough characterization of the texture development during the initial step of a cold pilgering process of a Zircaloy-4 TREX tube, on which the axial cross section is reduced by 80% over a 40cm length with an overall Q-ratio of 2.34, followed by a recrystallization thermal treatment. Texture across a tapered specimen representing this working zone was characterized by neutron diffraction and high energy synchrotron x-ray diffraction at 28 positions (4 locations along its length and 7 locations across its thickness with 0.3 mm spatial resolution), and on the deformed end after the thermal treatment. Results show that the starting material (TREX tube) presents a texture gradient through its wall thickness, with the c poles aligned to the hoop direction at the outer surface (with radial and hoop Kearns factors: f R =0.36, f H = 0.50), and gradually rotating around the axial direction to become a quasi-radial orientation (~35 o out of the radial direction) at the inner surface ( f R =0.43, f H =0.35). The overall texture becomes more radial due to the cold pilgering, but the texture gradient remains during the whole deformation process, being always more radial at the inner surface, ( f R =0.53, f H =0.37 at 80%) than at the outer surface ( f R =0.41, f H =0.50at 80%). The most remarkable changes in texture produced by the rolling process is a 30 o rotation of the grains around their c-axis, producing a marked increase of the <11 2 ¯ 0> // axial fiber texture at expenses of the original <10 1 ¯ 0> // axial fiber texture observed in the TREX tube. The observed changes in texture during deformation were correctly explained by visco-plastic self-consistent (VPSC) modelling. This was achieved after the inclusion of the basal <a> slip system, which plays a central role to explain the 30 o rotation around the c-axis during deformation. The texture evolution was correctly described after the inclusion of a drag effect to grain rotation due to the interaction with neighbouring grains. The through thickness texture differences are greatly reduced by the recrystallization thermal treatment, with similar Kearns factors at the inner surface ( f R =0.50, f H =0.28) and the outer surface ( f R =0.48, f H =0.39). The predominance of the <10 1 ¯ 0> // axial fiber texture is recovered after recrystallization.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Simulation of shear thickening in attractive colloidal suspensions

The influence of attractive forces between particles under conditions of large particle volume fraction is addressed using numerical simulations which account for hydrodynamic, Brownian, conservative and frictional contact forces. The focus is on conditions for which a significant increase in the apparent viscosity at small shear rates, and possibly the development of a yield stress, is observed. The high shear rate behavior for Brownian suspensions has been shown in recent work [R. Mari, R. Seto, J. F. Morris & M. M. Denn, PNAS, 2015, 112, 15326-15330] to be captured by the inclusion of pairwise forces of two forms, one a contact frictional interaction and the second a repulsive force common in stabilized colloidal dispersions. Under such conditions, shear thickening is observed when shear stress is comparable to the sum of the Brownian stress and a characteristic stress based on the combination of interparticle force with kT the thermal energy. At sufficiently large volume fraction, this shear thickening can be very abrupt. Here it is shown that when attractive interactions are present with the noted forces, the shear thickening is obscured, as the viscosity shear thins with increasing shear rate, eventually descending from an infinite value (yield stress conditions) to a plateau at large stress; this plateau is at the same level as the large-shear rate viscosity found in the shear thickened state without attractive forces. It is shown that this behavior is consistent with prior observations in shear thickening suspensions modified to be attractive through depletion flocculation [V. Gopalakrishnan & C. F. Zukoski J. Rheol., 2004, 48, 1321-1344]. The contributions of the contact, attractive, and hydrodynamics forces to the bulk stress are presented, as are the contact networks found at different attractive strengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stability and metallization of solid oxygen at high pressure

The phase diagram of oxygen is investigated for pressures from 50 to 130 GPa and temperatures up to 1200 K using first-principles theory. A metallic molecular structure with the P6 3 /mmc symmetry (η' phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the ε(O 8 ) phase. Crucial for obtaining this result is the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder. Overall, we present analysis of electronic, structural, and thermodynamic properties of solid oxygen at 0 K and finite temperature with hybrid exchange functionals, including a comparison with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Strategy for studying {nu}{sub {mu}} CCQE interactions in the T2K near detector

The T2K (Tokai-to-Kamioka) experiment is a long-baseline neutrino oscillation experiment, currently operating in Japan, aiming at measuring the {theta}{sub 13} mixing angle. It uses an intense off-axis beam of mainly muon neutrinos incident on the Super-Kamiokande detector. The off-axis near detector complex, ND280, can be used to perform charge current quasi-elastic (CCQE) measurements, that define the flux normalization and predict the unoscillated spectrum. The strategy for studying {nu}{sub {mu}} CCQE interactions in the ND280 detector is described, together with the first inclusive charge current results from the first period of T2K operation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Lattice dynamics and chemical bonding in Sb{sub 2}Te{sub 3} from first-principles calculations

Pressure effects on the lattice dynamics and the chemical bonding of the three-dimensional topological insulator, Sb{sub 2}Te{sub 3}, have been studied from a first-principles perspective in its rhombohedral phase. Where it is possible to compare, theory agrees with most of the measured phonon dispersions. We find that the inclusion of relativistic effects, in terms of the spin-orbit interaction, affects the vibrational features to some extend and creates large fluctuations on phonon density of state in high frequency zone. By investigations of structure and electronic structure, we analyze in detail the semiconductor to metal transition at ∼2 GPa followed by an electronic topological transition at a pressure of ∼4.25 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Hyperon polarization in relativistic heavy ion collisions and axial U(1) symmetry breaking at high temperature

Experiments at the Relativistic Heavy Ion Collider have measured the net polarization of $\text{Λ}$ and $\bar{Λ}$ hyperons and attributed it to a coupling between their spin and the vorticity of the fluid created in heavy ion collisions, but how the spin comes to equilibrium with vorticity is an open problem. Recently, we found that vorticity fluctuations and helicity flip of strange quarks in quark-gluon plasma through perturbative QCD processes resulted in equilibration times far too long to be relevant. Here, we consider the Nambu-Jona-Lasinio model with the inclusion of the six-quark Kobayashi-Maskawa–'t Hooft interaction which breaks axial U(1). In this work, using instanton inspired models for the temperature dependence of the axial symmetry breaking, we find that constituent strange quarks can reach spin equilibrium at temperatures below about 170 MeV, just before they hadronize to form hyperons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI 3 described by first-principles based tight-binding model

Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI$_3$ based on density functional theory (DFT) calculations to calculate electronic structure for finite temperature crystal structures at the length scale of thermal disorder and carrier localization. The model predicts individual Hamiltonian matrix elements and band structures with high accuracy, owing to the inclusion of additional matrix elements and descriptors for non-Coulombic interactions. We apply this model to electronic structure at length and time scales inaccessible to first principles methods, finding an increase in band gap, carrier mass, and the sub-picosecond fluctuations in these quantities with increasing temperature as well as the onset of carrier localization in large supercells induced by thermal disorder at 300 K. Finally, we identify the length scale $L^*= 5$ nm as the onset of localization in the electronic structure, associated with associated with decreasing band edge fluctuations, increasing carrier mass, and Rashba splitting approaching zero.

36 MATERIALS SCIENCE↗
DOE OSTI2019

EVPSC modeling of 316 stainless steel with and without observed phase transformation

The following is a description of modeling the constitutive behavior of the transforming and non-transforming 316 stainless steel measured in-situ at APS. Details of the elasto-viscoplastic self-consistent (EVPSC) polycrystal deformation model are described in the literature and only the salient information is given here. The EVPSC model is a general rate-sensitive self-consistent polycrystal plasticity model valid at arbitrary large deformations. The homogenizing method used is the self-consistent approach, originally proposed by Kröner, assuming that each grain is an ellipsoidal inclusion embedded in an infinite homogeneous equivalent medium (HEM), where the interaction is determined using Eshelby's solution. The hardening behavior is described by a Voce type strain hardening law, and the phase transformation uses a strain energy criterion for choosing a single daughter grain for each parent grain that reaches a critical value of the Von Mises equivalent strain. The orientation relationship between parent and daughter grains is determined based upon a rotation matrix that preserves an invariant line between the parent and daughter. The evolution law for the growth of the martensite phase is based on an empirical accumulated shear strain law proposed by Olson and Cohen. The single crystal elastic constants for the austenite phase are as reported for 316 stainless steel and the single crystal elastic constants of the martensite are taken from hardened SAE 1050 plain-carbon steel.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The MESSy aerosol submodel MADE3 (v2.0b): description and a box model test

We introduce MADE3 (Modal Aerosol Dynamics model for Europe, adapted for global applications, 3rd generation; version: MADE3v2.0b), an aerosol dynamics submodel for application within the MESSy framework (Modular Earth Submodel System). MADE3 builds on the predecessor aerosol submodels MADE and MADE-in. Its main new features are the explicit representation of coarse mode particle interactions both with other particles and with condensable gases, and the inclusion of hydrochloric acid (HCl) / chloride (Cl) partitioning between the gas and condensed phases. The aerosol size distribution is represented in the new submodel as a superposition of nine lognormal modes: one for fully soluble particles, one for insoluble particles, and one for mixed particles in each of three size ranges (Aitken, accumulation, and coarse mode size ranges). In order to assess the performance of MADE3 we compare it to its predecessor MADE and to the much more detailed particle-resolved aerosol model PartMC-MOSAIC in a box model simulation of an idealised marine boundary layer test case. MADE3 and MADE results are very similar, except in the coarse mode, where the aerosol is dominated by sea spray particles. Cl is reduced in MADE3 with respect to MADE due to the HCl / Cl partitioning that leads to Cl removal from the sea spray aerosol in our test case. Additionally, the aerosol nitrate concentration is higher in MADE3 due to the condensation of nitric acid on coarse mode particles. MADE3 and PartMC-MOSAIC show substantial differences in the fine particle size distributions (sizes ≲ 2 μm) that could be relevant when simulating climate effects on a global scale. Nevertheless, the agreement between MADE3 and PartMC-MOSAIC is very good when it comes to coarse particle size distributions (sizes ≳ 2 μm), and also in terms of aerosol composition. Finally, considering these results and the well-established ability of MADE in reproducing observed aerosol loadings and composition, MADE3 seems suitable for application within a global model.

Kaiser, J. C.↗
NASA NTRS1973

A penny shaped crack in a filament-reinforced matrix. 2: The crack problem

The elastostatic interaction problem between a penny-shaped crack and a slender inclusion or filament in an elastic matrix was formulated. For a single filament as well as multiple identical filaments located symmetrically around the crack the problem is shown to reduce to a singular integral equation. The solution of the problem is obtained for various geometries and filament-to-matrix stiffness ratios, and the results relating to the angular variation of the stress intensity factor and the maximum filament stress are presented.

Pacella, A. H.↗
NASA NTRS1974

A penny-shaped crack in a filament-reinforced matrix. I - The filament model. II - The crack problem

The study deals with the elastostatic problem of a penny-shaped crack in an elastic matrix which is reinforced by filaments or fibers perpendicular to the plane of the crack. An elastic filament model is first developed, followed by consideration of the application of the model to the penny-shaped crack problem in which the filaments of finite length are asymmetrically distributed around the crack. Since the primary interest is in the application of the results to studies relating to the fracture of fiber or filament-reinforced composites and reinforced concrete, the main emphasis of the study is on the evaluation of the stress intensity factor along the periphery of the crack, the stresses in the filaments or fibers, and the interface shear between the matrix and the filaments or fibers. Using the filament model developed, the elastostatic interaction problem between a penny-shaped crack and a slender inclusion or filament in an elastic matrix is formulated.

Erdogan, F.↗