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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
NASA NTRS1972

Satellite aerodynamics as a function of atmospheric properties.

Demonstration that satellite aerodynamic properties are a function of numerous factors associated with atmospheric properties. Among these factors, the gas composition has influence on the gas surface interaction which in turn has considerable influence on the satellite drag and lift properties. The drag and lift properties, which are also influenced by the orientation of the satellite with respect to the flow, are influenced by upper atmospheric winds which cause changes in the angle of attack of the satellite. Another strong influence on the aerodynamic properties is due to the speed ratio effect which is found to cause a systematic increase in drag coefficient with respect to altitude. The study of these factors is facilitated by the introduction of a generalized gas surface interaction model which is capable of representing a wide range of possible interactions.

Karr, G. R.↗
DOE OSTI2014

Mechanism of multi-defect induced ferromagnetism in undoped rutile TiO{sub 2}

Based on first-principles calculations, the coexistence of Ti vacancies (V{sub Ti}) and O vacancies (V{sub O}) is first considered to study the origin of the ferromagnetic ordering in undoped rutile TiO{sub 2}. The calculations show that V{sub O} can induce local magnetic moments in TiO{sub 2}, however, the ferromagnetic (FM) exchange interaction of two V{sub O} is not strong enough to induce room-temperature (RT) ferromagnetism on their own in undoped TiO{sub 2}. The FM coupling between two V{sub Ti} is about four times stronger than that between two V{sub O}. More importantly, the FM coupling between two V{sub Ti} is further enhanced after V{sub O} is introduced. Our results indicate that the electrons induced by V{sub O} mediate the long-range FM exchange interaction between two distant V{sub Ti}. This maybe the ferromagnetism mechanism in undoped TiO{sub 2}: V{sub Ti} produce local moments while the electrons induced by V{sub O} mediated the long-range FM exchange interaction. The results are in excellent agreement with the experimental evidences that V{sub O} alone cannot induce RT ferromagnetism while V{sub O} can promote the ferromagnetic ordering in undoped TiO{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Order of wetting transitions in electrolyte solutions

For wetting films in dilute electrolyte solutions close to charged walls we present analytic expressions for their effective interface potentials. The analysis of these expressions renders the conditions under which corresponding wetting transitions can be first- or second-order. Within mean field theory we consider two models, one with short- and one with long-ranged solvent-solvent and solvent-wall interactions. The analytic results reveal in a transparent way that wetting transitions in electrolyte solutions, which occur far away from their critical point (i.e., the bulk correlation length is less than half of the Debye length) are always first-order if the solvent-solvent and solvent-wall interactions are short-ranged. In contrast, wetting transitions close to the bulk critical point of the solvent (i.e., the bulk correlation length is larger than the Debye length) exhibit the same wetting behavior as the pure, i.e., salt-free, solvent. If the salt-free solvent is governed by long-ranged solvent-solvent as well as long-ranged solvent-wall interactions and exhibits critical wetting, adding salt can cause the occurrence of an ion-induced first-order thin-thick transition which precedes the subsequent continuous wetting as for the salt-free solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Heat-transfer measurements and computations of swept-shock-wave boundary-layer interactions

An experimental and computational research program providing new knowledge of the heat transfer in swept-shock-wave/boundary-layer interactions is described. An equilibrium turbulent boundary layer on a flat plate is subjected to impingement by a swept planar shock wave generated by a sharp fin. Five different interactions with fin angles ranging from 10 to 20 deg at freestream Mach numbers of 3 and 4 produce a variety of interaction strengths ranging from weak to very strong. A foil heater generates a uniform heat flux over the flat plate surface, and miniature thin-film-resistance sensors are used to measure the local surface temperature. The heat convection equation is then solved for the heat transfer distribution within an interaction, yielding an uncertainty of about +/- 10%. These data are compared with numerical Navier-Stokes solutions that employ a k-epsilon turbulence model. A simple peak heat transfer correlation for fin interactions is suggested.

Lee, Y.↗
DOE OSTI2015

Pressure induced structural phase transition in IB transition metal nitrides compounds

Transition metal mononitrides are known as refractory compounds, and they have, relatively, high hardness, brittleness, melting point, and superconducting transition temperature, and they also have interesting optical, electronic, catalytic, and magnetic properties. Evolution of structural properties would be an important step towards realizing the potential technological scenario of this material of class. In the present study, an effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions in IB transition metal nitrides TMN [TM = Cu, Ag, and Au] compounds. The long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Dipole-Oriented Molecular Solids Can Undergo a Phase Change and Still Maintain Electrical Polarization

It has recently been demonstrated that nanoscale molecular films can spontaneously assemble to self-generate intrinsic electric fields that can exceed 10 8 V/m. These electric fields originate from polarization charges in the material that arise because the films self-assemble to orient molecular dipole moments. This has been called the spontelectric effect. Such growth of spontaneously polarized layers of molecular solids has implications for our understanding of how intermolecular interactions dictate the structure of molecular materials used in a range of applications, for example, molecular semiconductors, sensors, and catalysts. In this paper, we present the first in situ structural characterization of a representative spontelectric solid, nitrous oxide. Infrared spectroscopy, temperature-programmed desorption, and neutron reflectivity measurements demonstrate that polarized films of nitrous oxide undergo a structural phase transformation upon heating above 48 K. A mean-field model can be used to describe quantitatively the magnitude of the spontaneously generated field as a function of film-growth temperature, and this model also recreates the phase change. Finally, this reinforces the spontelectric model as a means of describing long-range dipole–dipole interactions and points to a new type of ordering in molecular thin films.

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

Lattice Monte Carlo simulations with two impurity worldlines

Abstract We develop the impurity lattice Monte Carlo formalism for the case of two distinguishable impurities in a bath of polarized fermions. The majority particles are treated as explicit degrees of freedom, while the impurities are described by worldlines. The latter serve as localized auxiliary fields, which affect the majority particles. We apply the method to non-relativistic three-dimensional systems of two impurities and a number of majority particles where both the impurity–impurity interaction and the impurity–majority interaction have zero range. We consider the case of an attractive impurity–majority interaction, and we study the formation and disintegration of bound states as a function of the impurity–impurity interaction strength. We also discuss the potential applications of this formalism to other quantum many-body systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

Electron-phonon ( e - ph ) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e - ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e - ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e - ph interactions in CES, using the framework of Hubbard-corrected density functional theory ( DFT + U ) and its linear response extension ( DFPT + U ), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e - ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e - ph interactions, DFPT + U is shown to remove the divergences and properly account for the long-range Fröhlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e - ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3 OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3 OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode. With typical Mg aliovalent doping of Li 3 OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3 OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3 OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3 OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.

25 ENERGY STORAGE↗
DOE OSTI2019

Interparticle Interactions in Dilute Solutions of Polyelectrolyte Complex Micelles.

The application of dilute solutions of poly electrolyte complex (PEC) micelles for delivering therapeutic nucleic acids into disease sites has gained momentum. This Letter reports a detailed characterization of PEC micelles in dilute solutions including their internal structures and the determination of the interparticle interactions. The polymer concentration ranges from 0.1 to 0.5 wt %, a regime where micelle-micelle interactions are infrequent. We employ synchrotron small-angle X-ray scattering (SAXS) to simultaneously probe the morphology, internal structure, and radius of gyration (R-g) of the self-assemblies formed by charged diblock polyelectrolytes and homopolyelectrolytes. The emerging appearance of the structure factor in SAXS profiles with the increasing polymer concentration demonstrates the presence of the repulsive intermicellar correlations, which is further confirmed by the differences between the "reciprocal R-g" estimated by Guinier approximation and the "real space R-g" determined by pair distribution functions. We find that the soft corona chains tethered on the surface of phase-separated complex domains are compressed when micelles come close to the point where a hard-sphere interaction takes over. These findings contribute to the fundamental understanding of the structure and space-filling constraints in the complexation-driven self-assemblies and advance the rational design of cationic polymer-based nonviral gene delivery vectors.

Wu, Hao↗
DOE OSTI2015

Aggregation of heteropolyanions in aqueous solutions exhibiting short-range attractions and long-range repulsions

Charged colloids and proteins in aqueous solutions interact via short-range attractions and long-range repulsions (SALR) and exhibit complex structural phases. These include homogeneously dispersed monomers, percolated monomers, clusters, and percolated clusters. We report the structural architectures of simple charged systems in the form of spherical, Keggin-type heteropolyanions (HPAs) by small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations. Structure factors obtained from the SAXS measurements show that the HPAs interact via SALR. Concentration and temperature dependences of the structure factors for HPAs with –3e (e is the charge of an electron) charge are consistent with a mixture of nonassociated monomers and associated randomly percolated monomers, whereas those for HPAs with –4e and –5e charges exhibit only nonassociated monomers in aqueous solutions. Our experiments show that the increase in magnitude of the charge of the HPAs increases their repulsive interactions and inhibits their aggregation in aqueous solutions. MD simulations were done to reveal the atomistic scale origins of SALR between HPAs. As a result, the short-range attractions result from water or proton-mediated hydrogen bonds between neighboring HPAs, whereas the long-range repulsions are due to the distributions of ions surrounding the HPAs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

N -Arylimide Molecular Balances: A Comprehensive Platform for Studying Aromatic Interactions in Solution

Noncovalent interactions of aromatic surfaces play a key role in many biological processes and in determining the properties and utility of synthetic materials, sensors, and catalysts. However, the study of aromatic interactions has been challenging because these interactions are usually very weak and their trends are modulated by many factors such as structural, electronic, steric, and solvent effects. Recently, N-arylimide molecular balances have emerged as highly versatile and effective platforms for studying aromatic interactions in solution. These molecular balances can accurately measure weak noncovalent interactions in solution via their influence on the folded–unfolded conformational equilibrium. The structure (i.e., size, shape, π-conjugation, and substitution) and nature (i.e., element, charge, and polarity) of the π-surfaces and interacting groups can be readily varied, enabling the study of a wide range of aromatic interactions. These include aromatic stacking, heterocyclic aromatic stacking, and alkyl–π, chalcogen–π, silver–π, halogen–π, substituent–π, and solvent–π interactions. The ability to measure a diverse array of aromatic interactions within a single model system provides a unique perspective and insights as the interaction energies, stability trends, and solvent effects for different types of interactions can be directly compared. Some broad conclusions that have emerged from this comprehensive analysis include: (1) The strongest aromatic interactions involve groups with positive charges such as pyridinium and metal ions which interact with the electrostatically negative π-face of the aromatic surface via cation–π or metal–π interactions. Attractive electrostatic interactions can also form between aromatic surfaces and groups with partial positive charges. (2) Electrostatic interactions involving aromatic surfaces can be switched from repulsive to attractive using electron-withdrawing substituents or heterocycles. These electrostatic trends appear to span many types of aromatic interactions involving a polar group interacting with a π-surface such as halogen–π, chalcogen–π, and carbonyl–π. (3) Nonpolar groups form weak but measurable stabilizing interactions with aromatic surfaces in organic solvents due to favorable dispersion and/or solvophobic effects. Furthermore, a good predictor of the interaction strength is provided by the change in solvent-accessible surface area. (4) Solvent effects modulate the aromatic interactions in the forms of solvophobic effects and competitive solvation, which can be modeled using solvent cohesion density and specific solvent–solute interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Implementation of a generalized actuator disk wind turbine model into the weather research and forecasting model for large-eddy simulation applications

A generalized actuator disk (GAD) wind turbine parameterization designed for large-eddy simulation (LES) applications was implemented into the Weather Research and Forecasting (WRF) model. WRF-LES with the GAD model enables numerical investigation of the effects of an operating wind turbine on and interactions with a broad range of atmospheric boundary layer phenomena. Numerical simulations using WRF-LES with the GAD model were compared with measurements obtained from the Turbine Wake and Inflow Characterization Study (TWICS-2011), the goal of which was to measure both the inflow to and wake from a 2.3-MW wind turbine. Data from a meteorological tower and two light-detection and ranging (lidar) systems, one vertically profiling and another operated over a variety of scanning modes, were utilized to obtain forcing for the simulations, and to evaluate characteristics of the simulated wakes. Simulations produced wakes with physically consistent rotation and velocity deficits. Two surface heat flux values of 20 W m –2 and 100 W m –2 were used to examine the sensitivity of the simulated wakes to convective instability. Simulations using the smaller heat flux values showed good agreement with wake deficits observed during TWICS-2011, whereas those using the larger value showed enhanced spreading and more-rapid attenuation. This study demonstrates the utility of actuator models implemented within atmospheric LES to address a range of atmospheric science and engineering applications. In conclusion, validated implementation of the GAD in a numerical weather prediction code such as WRF will enable a wide range of studies related to the interaction of wind turbines with the atmosphere and surface.

17 WIND ENERGY↗
DOE OSTI2015

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

THE SPITZER INTERACTING GALAXIES SURVEY: A MID-INFRARED ATLAS OF STAR FORMATION

The Spitzer Interacting Galaxies Survey is a sample of 103 nearby galaxies in 48 systems, selected using association likelihoods and therefore free from disturbed morphology biases. All galaxies have been observed with Infrared Array Camera and MIPS 24 μm bands from the Spitzer Space Telescope. This catalog presents the global flux densities and colors of all systems and correlations between the interacting systems and their specific star formation rate (sSFR). This sample contains a wide variety of galaxy interactions with systems ranging in mass, mass ratios, and gas-content as well as interaction strength. This study seeks to identify the process of triggering star formation in galaxy interactions, therefore, we focus on the non-active galactic nucleus spiral galaxies only. From this subset of 70 spiral galaxies we have determined that this sample has enhanced sSFR compared to a sample of non-interacting field galaxies. Through optical data we have classified each system by “interaction strength”; the strongly interacting (Stage 4) galaxies have higher sSFR values than the weakly (Stage 2) and moderately (Stage 3) interacting systems. However, the Stage 2 and 3 systems have statistically identical sSFR properties, despite the lack of optical interaction signatures exhibited by the Stage 2 galaxies. We suggest that the similarity of sSFR in these stages could be a consequence of some of these Stage 2 systems actually being post-perigalactic and having had sufficient time for their tidal features to fade to undetectable levels. This interpretation is consistent with the correlation of sSFR with separation, which we have determined to have little variation up to 100 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Spectral Function of the Chiral One-Dimensional Fermi Liquid in the Regime of Strong Interactions

We study momentum-resolved tunneling into a system of spinless chiral one-dimensional fermions, such as electrons at the edge of an integer quantum Hall system. Interactions between particles give rise to broadening of the spectral function of the system. We develop an approach that enables one to obtain the shape of the peak in the spectral function in the regime of strong interaction. We apply our technique to the special cases of short-range and Coulomb interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

New instrumentation and tools to study dynamic (non-equilibrium) physico-chemical interfacial processes across large length, rates, and time scales (Final Report)

The hydrophobic interaction dictates the behavior of many systems relevant to biological and industrial processes. However, the origin of the hydrophobic interaction has been extensively debated. In this article, we demonstrate the use of nanostructured surfaces to control the range of the hydrophobic interaction. We measure the strength and range of the hydrophobic interaction using bubble probe force microscopy, and interpret our results using the Stokes–Reynolds–Young–Laplace model. Our findings give insights into the mechanisms of the hydrophobic interaction and will lead to better understanding and control of diverse colloidal and interfacial phenomena.

Moskovits, Martin↗