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NASA NTRS1980

Venus nighttime hydrogen bulge

The concentration of atomic hydrogen in the Venus thermosphere near 165 km altitude and approximately 18 deg north latitude has been derived from Pioneer Venus in situ measurements of H(+), O(+), O and CO2 concentrations, under the assumption of chemical equilibrium. Altitude profiles of derived H concentration suggest that chemical equilibrium prevails to an altitude of at least 200 km on the dayside and to 165 km on the nightside. Measurements below these limits were made by the ion and neutral mass spectrometers on the orbiter spacecraft between December 1978 and July 1979, while periapsis traversed a complete diurnal cycle. The hydrogen concentration is found to rise sharply at both terminators from a dayside value of approximately 50,000/cu cm, and to exhibit an asymmetric nightside distribution with a peak density in the predawn sector approximately 400 times greater than the dayside value. Analysis suggests that wind-induced diffusion, combined with exospheric return flow, can account for the observed hydrogen behavior. The large day-night temperature contrast enhances advective transport, which produces the large H concentration diurnal variation; the shift of the H concentration nighttime maximum toward dawn is caused by atmospheric superrotation.

Brinton, H. C.↗

NASA NTRS1986

Magnetized thermal conduction fronts

The evolution of planar thermal conduction fronts in the presence of a dynamically weak, but otherwise self-consistent, magnetic field is considered. The field is assumed to be connected and untangled. In the diffusion limit for the thermal conductivity, these fronts exhibit self-similar behavior, even in the presence of a field. The role of the field is restricted to channeling the heat flux along its lines of force, and it enters into the problem as a dimensionless angle variable. 'Combing' (or opening) of insulating field lines by the evaporative flow is explicitly demonstrated. Unless the field is nearly perpendicular to the front normal in the hot gas, insulating effects are not profound. Self-similarity breaks down if the front becomes saturated, and under certain conditions magnetized saturated conduction fronts cannot propagate: the solution characteristics of the wave equation form caustics. The physical resolution is the advent of two-fluid (nonlocal) heating. Such Coulomb-heated fronts are expected to be relatively rare in typical astrophysical systems. The large-scale effects of a magnetic field on cloud evaporation in the interstellar medium are briefly discussed, and it is suggested that these fields preclude the presence of time-independent evaporative solutions. Thermal interfaces may then continue to evolve until radiative cooling halts their development; large tracts of warm 10,000 K gas may result.

Balbus, S. A.↗

NASA NTRS1991

Distribution of silicon between kamacite and taenite

Meteorites formed under highly reducing conditions can incorporate substantial amounts of Si in solid solution in their metallic phases. In enstatite meteorites, reduced Si appears in shreibersite, perryite and, in variable amounts, in the kamacite, taenite, and tetrataenite. Microprobe bulk analysis of Si in Fe,Ni particles of aubrites show a large variation from grain to grain; this large compositional range has been attributed to local equilibrium conditions in the specific T and/or fO2 environments in which they are formed. Si concentrations are homogeneous in the kamacite; in contrast, the Ni-rich phases (taenite and tetrataenite) show a characteristic Si profile. Concentrations of this element in tetrataenite are substantially higher than in the adjacent kamacite, and decrease smoothly towards the center of the taenite grain, matching very closely the M-shaped profile of Ni. Other elements with similar distribution patterns are Ge and Cu. A satisfactory explanation for this behavior cannot be given in the absence of experimental data for the diffusion of Si between alpha and gamma-Fe alloys. However, two end-member possibilities can be envisioned: the distribution of Si between kamacite and taenite may be controlled by (1) the crystallographic structure or (2) the chemical composition of the host phases. These possibilities are explored.

Casanova, Ignacio↗

NASA NTRS1992

NASA/DOD Aerospace Knowledge Diffusion Research Project. Paper 23: Information technology and aerospace knowledge diffusion: Exploring the intermediary-end user interface in a policy framework

Federal attempts to stimulate technological innovation have been unsuccessful because of the application of an inappropriate policy framework that lacks conceptual and empirical knowledge of the process of technological innovation and fails to acknowledge the relationship between knowled reproduction, transfer, and use as equally important components of the process of knowledge diffusion. It is argued that the potential contributions of high-speed computing and networking systems will be diminished unless empirically derived knowledge about the information-seeking behavior of the members of the social system is incorporated into a new policy framework. Findings from the NASA/DoD Aerospace Knowledge Diffusion Research Project are presented in support of this assertion.

Pinelli, Thomas E.↗

NASA NTRS1993

Evaporation of LOX under supercritical and subcritical conditions

The evaporation of LOX under supercritical and subcritical conditions was studied experimentally and theoretically. In experiments, the evaporation rate and surface temperature were measured for LOX strand vaporizing in helium environments at pressures ranging from 5 to 68 atmospheres. Gas sampling and chromatography analysis were also employed to profile the gas composition above the LOX surface for the purpose of model validation. A comprehensive theoretical model was formulated and solved numerically to simulate the evaporation process of LOX at high pressures. The model was based on the conservation equations of mass, momentum, energy, and species concentrations for a multicomponent system, with consideration of gravitational body force, solubility of ambient gases in liquid, and variable thermophysical properties. Good agreement between predictions and measured oxygen mole fraction profiles was obtained. The effect of pressure on the distribution of the Lewis number, as well as the effect of variable diffusion coefficient, were further examined to elucidate the high-pressure transport behavior exhibited in the LOX vaporization process.

Yang, A. S.↗

NASA NTRSDate not supplied

The Effect of Reduced Pressure on the Characteristics of Spreading Flames

Flame spread over solid fuels is a canonical problem in fire science, due to its direct implications on material flammability and importance in fire development. In a microgravity environment, such as onboard a spacecraft, flames can behave very differently than on Earth. This is concerning for spaceflight life safety, especially in higher-oxygen environments. Due to the difficulties associated with microgravity testing, low-pressure environments have been proposed as an alternative to approximately replicate the burning behavior of solid fuels observed in reduced gravity conditions because of similar diffusion and heat transfer mechanisms. However, the roles played by gravity and pressure on flame length, standoff distance, and flame spread rate vary with the burning configuration. In concurrent flame spread, the buoyant flow enhances the spread rate by bringing the flame closer to the fuel surface and increasing the heating of the solid fuel. In opposed flame spread, the sample is preheated by the flame ahead of the flame leading edge, which is strongly affected by the surrounding flow field. In this work, we consider flames spreading over thin cotton samples in both downward (opposed) and upward (concurrent) configurations to investigate the effect of pressure (30-100 kPa) on flame characteristics, such as spread rate and standoff distance. A small forced flow is induced upward so that the flames are exposed to a mixed (forced and free) flow. By reducing pressure, flames become less bright, their standoff distance increases, and their spread rates decrease similar to what is observed in low-gravity environments. These results could in help understanding the differences between flames spreading at low pressure and low gravity environments for these similar, yet very different, spreading configurations. They could also provide more information about potential Earth-based flammability testing of materials for spacecraft applications.

fire safety↗

NASA NTRSDate not supplied

The effect of reduced pressure on the characteristics of spreading flames

fire safety↗

NASA NTRS1996

Ignition Delay Associated with a Strained Strip

Ignition processes associated with two adjacent fuel-oxidizer interferences bounding a strained fuel strip are explored here using single-step activation energy asymptotics. Calculations are made for constant as well as temporally decaying strain fields. There possible models of ignition are determined: one in which the two interfaces ignite independently as diffusion flames; one in which the two interfaces ignite dependently and in which ignition occurs to form a single , premixed flame at very high strain rates before ignition is completely prevented. In contrast to a single, isolated interface in which ignition can be prevented by overmatching heat production with heat convection due to strain, ignition of a strained fuel strip can also be prevented if the finite extend of fuel is diluted by oxidizer more quickly than heat production can cause a positive feedback thermal runaway. These behaviors are dependent on the relative sizes of timescales associated with species and heat diffusion, with convection due to strain, and with the chemical reaction. The result here indicate that adjacent, strained species interfaces may ignite quite differently in nature from ignition of a single, strained intrface and that their interdependence should be considered as the interfaces are brought closer together in complex strain fields. Critical strain rates leading to complete ignition delay are found to be considerably smaller for the fuel strip than those for single interfaces as the fuel strip is made thin in comparison to diffusion and chemical length scales.

Gerk, T. J.↗

DOE OSTI2021

Oxygen-deficient ammonium vanadate for flexible aqueous zinc batteries with high energy density and rate capability at -30 °C

Aqueous zinc batteries (AZBs) have received significant attention owing to environmental friendliness, high energy density and inherent safety. However, lack of high-performance cathodes has become the main bottleneck of AZBs development. Here, oxygen-deficient NH 4 V 4 O 10–x ·nH 2 O (NVOH) microspheres are synthesized and used as cathodes for AZBs. The experimental test and theoretical calculations demonstrate that the oxygen vacancies in the lattice lower the Zn 2+ diffusion energy barrier, which enables fast Zn 2+ diffusion and good electrochemical performance in a wide temperature range. The suppressed side reactions also can help to improve the low temperature performance. NVOH shows a high energy density of 372.4 Wh kg –1 and 296 Wh kg –1 at room temperature and –30 °C, respectively. Moreover, NVOH maintains a 100% capacity retention after 100 cycles at 0.1 A g –1 and ~94% capacity retention after 2600 cycles at 2 A g –1 and –30 °C. Investigation into the mechanism of the process reveals that the capacity contribution of surface capacitive behaviors is dominant and capacity attenuation is mainly caused by the decay of diffusion-controlled capacity. As a result, flexible AZBs can steadily power portable electronics under different bending states, demonstrating its great potential in wide-temperature wearable device.

25 ENERGY STORAGE↗

DOE OSTI2021

Building and experimenting with an agent-based model to study the population-level impact of CommunityRx, a clinic-based community resource referral intervention

CommunityRx (CRx), an information technology intervention, provides patients with a personalized list of healthful community resources (HealtheRx). In repeated clinical studies, nearly half of those who received clinical “doses” of the HealtheRx shared their information with others (“social doses”). Clinical trial design cannot fully capture the impact of information diffusion, which can act as a force multiplier for the intervention. Furthermore, experimentation is needed to understand how intervention delivery can optimize social spread under varying circumstances. To study information diffusion from CRx under varying conditions, we built an agent-based model (ABM). This study describes the model building process and illustrates how an ABM provides insight about information diffusion through in silico experimentation. To build the ABM, we constructed a synthetic population (“agents”) using publicly-available data sources. Using clinical trial data, we developed empirically-informed processes simulating agent activities, resource knowledge evolution and information sharing. Using RepastHPC and chiSIM software, we replicated the intervention in silico, simulated information diffusion processes, and generated emergent information diffusion networks. The CRx ABM was calibrated using empirical data to replicate the CRx intervention in silico. We used the ABM to quantify information spread via social versus clinical dosing then conducted information diffusion experiments, comparing the social dosing effect of the intervention when delivered by physicians, nurses or clinical clerks. The synthetic population (N = 802,191) exhibited diverse behavioral characteristics, including activity and knowledge evolution patterns. In silico delivery of the intervention was replicated with high fidelity. Large-scale information diffusion networks emerged among agents exchanging resource information. Varying the propensity for information exchange resulted in networks with different topological characteristics. Community resource information spread via social dosing was nearly 4 fold that from clinical dosing alone and did not vary by delivery mode. This study, using CRx as an example, demonstrates the process of building and experimenting with an ABM to study information diffusion from, and the population-level impact of, a clinical information-based intervention. While the focus of the CRx ABM is to recreate the CRx intervention in silico, the general process of model building, and computational experimentation presented is generalizable to other large-scale ABMs of information diffusion.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Atomistic processes of surface-diffusion-induced abnormal softening in nanoscale metallic crystals

Abstract Ultrahigh surface-to-volume ratio in nanoscale materials, could dramatically facilitate mass transport, leading to surface-mediated diffusion similar to Coble-type creep in polycrystalline materials. Unfortunately, the Coble creep is just a conceptual model, and the associated physical mechanisms of mass transport have never been revealed at atomic scale. Akin to the ambiguities in Coble creep, atomic surface diffusion in nanoscale crystals remains largely unclear, especially when mediating yielding and plastic flow. Here, by using in situ nanomechanical testing under high-resolution transmission electron microscope, we find that the diffusion-assisted dislocation nucleation induces the transition from a normal to an inverse Hall-Petch-like relation of the strength-size dependence and the surface-creep leads to the abnormal softening in flow stress with the reduction in size of nanoscale silver, contrary to the classical “alternating dislocation starvation” behavior in nanoscale platinum. This work provides insights into the atomic-scale mechanisms of diffusion-mediated deformation in nanoscale materials, and impact on the design for ultrasmall-sized nanomechanical devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Explosive Soot Challenge (Final Report)

This project assembled a broad ensemble of modeling and experimentation tools to study the morphological and optical properties of detonation soots in explosive fireballs. A gram-scale hemispherical high explosive was studied in a low-pressure controlled environment using in-situ experimentation with diffusely illuminated visible absorption spectroscopy, particle sizing through light scattering techniques, and post-test collections with subsequent morphological analysis. Hydrocode modeling was performed to replicate the detonation flow observations, and subsequent aerosol kinetics models provided particle size distributions and extinction coefficients from the hydrocode results. Experimentally observed soot morphologies agreed with expectation from the literature - a bimodal distribution was found, brought upon by the particles growing to a size where their inertia and fluid wakes are non-negligible. The aerosol kinetics model did not replicate the observed bimodal size distribution for lack of a coagulation kernel to represent the behavior. To recover particulate optical properties, a spectrally resolved absorption spectroscopy method termed Spectral diffuse back-illuminated extinction imaging (SBI-EI) was developed and implemented on two explosive types. Inverting the absorption spectra using a Kramers-Kronig consistent method yielded the complex index of refraction for the soots produced by the explosives. This method resulted in an unrealistic index of refraction for one of the two explosives, and this is suspected to be due to the model neglecting scattering brought upon by the large particle sizes observed. In addition to the core work, three additional studies were performed in parallel. These investigated the impact of scattering on diffuse absorption spectroscopy, studied how soots oxidate and sublimate in a well-controlled shock tube, and laid the theoretical groundwork for a new collision kernel to replicate the bimodal size distribution from the observations. Summaries of these efforts are included at the end of this report.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2021

Revealing High-Temperature Reduction Dynamics of High-Entropy Alloy Nanoparticles via In Situ Transmission Electron Microscopy

Understanding the behavior of high-entropy alloy (HEA) materials under hydrogen (H 2 ) environment is of utmost importance for their promising applications in structural materials, catalysis, and energy-related reactions. Herein, the reduction behavior of oxidized FeCoNiCuPt HEA nanoparticles (NPs) in atmospheric pressure H-2 environment was investigated by in situ gas-cell transmission electron microscopy (TEM). The reduction reaction front was maintained at the external surface of the oxide. During reduction, the oxide layer expanded and transformed into porous structures where oxidized Cu was fully reduced to Cu NPs while Fe, Co, and Ni remained in the oxidized form. In situ chemical analysis showed that the expansion of the oxide layer resulted from the outward diffusion flux of all transition metals (Fe, Co, Ni, Cu). Revealing the H-2 reduction behavior of HEA NPs facilitates the development of advanced multicomponent alloys for applications targeting H 2 formation and storage, catalytic hydrogenation, and corrosion removal.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2020

A study of damage-free in-situ etching of GaN in metalorganic chemical vapor deposition (MOCVD) by tertiarybutylchloride (TBCl)

This paper reports a study of the effect of NH 3 flow rate and reactor temperature on the tertiarybutylchloride (TBCl) etching of patterned GaN-on-sapphire templates. It is found that a reduced NH 3 flow rate and an elevated reactor temperature can eliminate islands or dots on the surface, while at the same time, enhance the etching around dislocations. TBCl etching was also performed on planar bulk GaN templates with much lower dislocation density. We find an atomically flat and layer-by-layer etching behavior within the region free of dislocations. Surface kinetics analysis reveals a short diffusion length of etching products. Room-temperature photoluminescence (PL) and x-ray photoelectron spectroscopy (XPS) measurements confirm that TBCl etching is capable of removing the damage and impurities induced by plasma etching without introducing additional damage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The Triple Component Interface of Ni–Co–Ce: Growth, Chemical State, and Stability of NiCo Bimetallic Particles on Reducible CeO 2 (111) Thin Films

The growth of NiCo particles at low coverages over reducible CeO 2 (111) thin films producing a triple interface between Ni-Co-Ce was investigated by scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS), which was compared to that of monometallic Ni and Co particles. XPS data show that deposition of either Ni or Co on CeO 2 at 300 K causes a partial reduction of Ce 4+ cations to Ce 3+ ions. At 0.3 monolayer (ML), XPS detects Co 2+ on CeO 2 . However, both Ni 0 and Ni 2+ are present as major species at 300 K and annealing causes a significant increase of Ni 2+ in Ni particles. Deposition of 0.3 ML Co over 0.3 ML Ni on CeO 2 at 300 K induces reduction of Ni 2+ to metallic Ni and Ni 0 was found as predominant species. Unlike for Co/CeO 2 , metallic Co was also present over the Co-Ni/CeO 2 surface in addition to Co 2+ . Further, this behavior indicates the formation of NiCo bimetallic particles with the possibility of Co diffusion to the interface of Ni/ceria. With heating, the intermixing of Ni and Co atoms in bimetallic particles on CeO 2 was facilitated. Furthermore, oxidation of both metals and ceria occurred as a result of the diffusion of lattice oxygen from the bulk of ceria to the surface. A slight increase in Ni 2+ was observed after heating Co-Ni/CeO 2 to 500 K or higher. Co became Co 2+ with heating to 800 K. Our STM results confirm the formation of NiCo bimetallic particles on CeO 2 at 300 K and further suggest that the addition of Co can help inhibit the sintering of Ni particles at higher temperatures. Bimetallic particles were also obtained by depositing Ni over existing Co particles on CeO 2 . However, our XPS data demonstrate that the deposition order of Co and Ni plays a role in the chemical state of these two metals in bimetallic particles, likely attributed to the difference in their compositions at the bimetallic particle surface as well as the metal-support interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Collapse of Jahn-Teller phonons in La 1−x Sr x MnO 3 with weak magnetoresistance

Perovskite manganites are quantum materials exhibiting competing interactions inducing colossal magnetoresistance (CMR). The prevailing theory of CMR highlights the essential role of electron-phonon coupling (EPC), but mounting evidence suggests the underlying mechanism is more complicated. Here, we investigate phonons and spin-phonon coupling in ferromagnetic CMR manganites La 1−x Sr x MnO 3 (x=0.2,0.3) with relatively small CMR associated with melting of the magnetic order above room temperature. High-resolution neutron scattering experiments combined with density functional theory (DFT) show that the low-temperature ferromagnetic phase is conventional: neutron scattering from phonons agrees with DFT predictions and magnons follow sinusoidal dispersions. Fluctuating magnetic moments and low-energy phonons remain conventional in the high-temperature paramagnetic phase, indicating the Mn and La/Sr sublattices are not strongly perturbed by melting of ferromagnetism. In contrast, the Jahn–Teller-active optical oxygen vibrations collapse entirely above the Curie temperature, despite low CMR in these compositions, with some of the lost spectral weight reappearing as quasielastic scattering. We attribute this highly anomalous behavior to giant EPC in the charge and/or orbital channel. It drives cooperative diffusive motion of quasistatic carrier-trapping oxygen sublattice distortions once ferromagnetism disappears. We hypothesize the magnitude of magnetoresistance correlates with the rate of diffusion rather than with the strength of Jahn–Teller EPC.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Determination of Molecular Structure and Dynamics of Molten Salts by Advanced Neutron and X-ray Scattering Measurements and Computer Modeling

The design and development of fully functional Molten-Salt Reactors (MSR) require detailed knowledge of the molten salt properties in order to understand and predict the salt’s behavior. Fundamental properties of interest include molecular structure, speciation, and dynamics (such as diffusion coefficients) of salt components and dissolved corrosion and fission products. Computer modeling is necessary to predict changes in physical and chemical properties due to irradiation, burning of dissolved fuel, and corrosion. The modeling requires experimental data, and advanced neutron and x-ray scattering and spectroscopy provide the most reliable and direct determination of the structure (Pair-Distribution Functions, PDF), and dynamics of ions in the melt. This project dealt with both fluoride and chloride salts. The PDFs have been measured by a combination of neutron and x-ray diffraction. We utilized the techniques of isotope substitutions, a very powerful tool available for neutron-scattering, to extract the details of the liquid structure. Although similar measurements have been done before, modern advanced neutron and x-ray-scattering techniques allow collecting the data at much higher resolution and in a wider range of temperatures. Importantly, we were among the first to study fluoride salts by neutron scattering. The importance of impurities and their effects on salt properties have become apparent recently and so new methods of salt purification were developed. We took advantage of these developments to produce reliable data, which have been used for computer simulations of both clean salts and those with added fission and corrosion products most relevant for MSRs. Ab initio molecular dynamics simulations have been performed to understand the multi-component liquid solution, in particular solubility of impurities and thermodynamic interactions in relation to the ionic-cluster structure of the fluid. We applied machine learning to regress from the simulation and experimental data in order to develop a fast-acting model that can handle molten salt with an arbitrary (≥ 10) number of chemical elements and be able to predict chemical potential as a function of composition and temperature. This project resulted in a number of experimental and computer-simulation publications, a patent application, and numerous conference presentations (American Physical Society, American Chemical Society, and The Electrochemical Society among others). Multiple students and postdocs participated and collaborated on aspects of this project. This project seeded new collaborations between MIT and other institutions, such as the University of Massachusetts Lowell, the University of Illinois Urbana-Champaign, the University of California Berkeley, and Oak Ridge and Los Alamos National Labs. As such, this project has had a broad and lasting impact beyond its original scientific scope.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1981

A numerical model study of long-term planetary wave predictability

A numerical model was developed to study planetary wave behavior over periods up to 4 months under the influences of stochastic and diffusive forcing by synoptic scale motions and of sea surface temperature anomalies. The model is suitable for Monte Carlo experiments which provide ensemble mean and variance predictions and permit the response to heating anomalies to be partly separated from random variability. The model incorporates the linear-balanced dynamical equations for wind at two tropospheric levels and temperature at one level. The model atmosphere is forced by semiempirical January heating linearly dependent on local air temperature. Topography and the lower boundary layer are represented by vertical motion and drag functions, respectively, of the lower level wind. The linear phase speeds of Rossby waves are modified to reflect the effect of the stratosphere.

Wobus, R. L.↗