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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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Developing a Predictive Solubility Model for Monomeric and Oligomeric Cyclopropenium-Based Flow Battery Catholytes
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A simple constrained machine learning model for predicting high-pressure-hydrogen-compressor materials
Here we present the results of using techno-economic analysis as constraints for machine learning guided studies of new metal hydride materials.
The importance of anharmonicity in thermal transport across solid-solid interfaces
Understanding interfacial thermal transport is of great importance for applications like energy devices and thermal management of electronics. Despite the significant efforts in the past few decades, thermal transport across solid-solid interfaces is still not fully understood and cannot be accurately predicted. Anharmonicity is often ignored in many prediction models, such as the mismatch models, the wave-packet method, and the Atomic Green's function. In this paper, we use molecular dynamics to systematically study the role of anharmonicity in thermal transport across solid-solid interfaces. The interatomic interactions are modeled using force constants up to the third order. This model allows controlling the anharmonicity independently by tuning the cubic force constants. The interfacial thermal conductance as a function of anharmonicity inside the materials and that at the interface is studied. We found that the anharmonicity inside the materials plays an important role in the interfacial thermal transport by facilitating the energy communication between different phonon modes. The anharmonicity at the interface has much less impact on the interfacial thermal transport. These results are important to the modification of traditional models to improve their prediction power.
Atomistic simulation of laser-pulse surface modification: Predictions of models with various length and time scales
In this work, the femtosecond laser pulse modification of surface is studied for aluminium (Al) and gold (Au) by use of two-temperature atomistic simulation. The results are obtained for various atomistic models with different scales: from pseudo-one-dimensional to full-scale three-dimensional simulation. The surface modification after laser irradiation can be caused by ablation and melting. For low energy laser pulses, the nanoscale ripples may be induced on a surface by melting without laser ablation. In this case, nanoscale changes of the surface are due to a splash of molten metal under temperature gradient. Laser ablation occurs at a higher pulse energy when a crater is formed on the surface. There are essential differences between Al ablation and Au ablation. In the first step of shock-wave induced ablation, swelling and void formation occur for both metals. However, the simulation of ablation in gold shows an additional athermal type of ablation that is associated with electron pressure relaxation. This type of ablation takes place at the surface layer, at a depth of several nanometers, and does not induce swelling.
A predictive analytic model for high-performance tunneling field-effect transistors approaching non-equilibrium Green's function simulations
A new compact modeling approach is presented which describes the full current-voltage (I-V) characteristic of high-performance (aggressively scaled-down) tunneling field-effect-transistors (TFETs) based on homojunction direct-bandgap semiconductors. The model is based on an analytic description of two key features, which capture the main physical phenomena related to TFETs: (1) the potential profile from source to channel and (2) the elliptic curvature of the complex bands in the bandgap region. It is proposed to use 1D Poisson's equations in the source and the channel to describe the potential profile in homojunction TFETs. This allows to quantify the impact of source/drain doping on device performance, an aspect usually ignored in TFET modeling but highly relevant in ultra-scaled devices. The compact model is validated by comparison with state-of-the-art quantum transport simulations using a 3D full band atomistic approach based on non-equilibrium Green's functions. It is shown that the model reproduces with good accuracy the data obtained from the simulations in all regions of operation: the on/off states and the n/p branches of conduction. This approach allows calculation of energy-dependent band-to-band tunneling currents in TFETs, a feature that allows gaining deep insights into the underlying device physics. The simplicity and accuracy of the approach provide a powerful tool to explore in a quantitatively manner how a wide variety of parameters (material-, size-, and/or geometry-dependent) impact the TFET performance under any bias conditions. The proposed model presents thus a practical complement to computationally expensive simulations such as the 3D NEGF approach.
Analytic insights into nonlocal energy transport. III. steady state Fokker Planck theory in spherical and planar geometry
This paper develops an approximate steady state Fokker Planck theory for energetic electron transport in a spherical laser fusion target. First, we apply the theory to only a small population of electrons, which is specified at the outset. Then, one determines the nonlocal electron energy flux of these electrons at a particular position. These energetic electrons may either come from the tail of the thermal distribution function or be generated by an instability. This paper develops two approximate methods of solution, which we call the “characteristic method” and “sparse eigenfunction.” The former works only in planar geometry and the latter in both planar and spherical geometry. Comparison of the two methods in planar geometry shows that even though the approximations are very different, they give about the same result, increasing their credibility. For the example we have chosen, spherical effects are not important for electrons from the tail of the distribution function but may well be for instability generated electrons, which have much higher energy. Comparing planar to spherical, one finds an additional spherical barrier protecting the fuel. It turns out that the associated fuel preheat a Fokker Planck model predicts is considerably less than that predicted by the Krook models as developed at both NRL and other places.
Parameterization of cloud transmittance for expeditious assessment and forecasting of all-sky DNI
Radiative transfer models require vast computing resources to solve cloud transmittance and reflectance from the radiative transfer equation. As a result, models offering precise simulation in operations often acquire individual cloud transmittance or reflectance from a lookup table precomputed for practicable scenarios. To further expedite the computation of global horizontal irradiance and to reduce the storage requirements, the Fast All-sky Radiation Model for Solar applications (FARMS) parameterized the lookup table using elementary functions with specified coefficients. This study extends FARMS direct normal irradiance (DNI) computation by utilizing hyperbolic tangent functions and various polynomial functions to parameterize the cloud transmittance for scattered solar radiation in the circumsolar region. The parameterization is implemented in FARMS with DNI (FARMS-DNI) and accounts for the circumsolar radiation when assessing or forecasting DNI. The evaluation, with long-term observations at the National Renewable Energy Laboratory's, Solar Radiation Research Laboratory, and the Atmospheric Radiation Measurement, Southern Great Plains, Central Facility, shows that the parameterized DNIs are virtually identical with those computed by coupling FARMS-DNI to a lookup table of cloud transmittance. This parameterization has diverse applications in radiative transfer models and numerical weather prediction models used to assess or forecast direct solar radiation.
A Global Model for Predicting Vacuum Drying of Used Nuclear Fuel Assemblies
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ISOTOPIC RATIOS IN TITAN's METHANE: MEASUREMENTS AND MODELING
The existence of methane in Titan's atmosphere ({approx}6% level at the surface) presents a unique enigma, as photochemical models predict that the current inventory will be entirely depleted by photochemistry in a timescale of {approx}20 Myr. In this paper, we examine the clues available from isotopic ratios ({sup 12}C/{sup 13}C and D/H) in Titan's methane as to the past atmosphere history of this species. We first analyze recent infrared spectra of CH{sub 4} collected by the Cassini Composite Infrared Spectrometer, measuring simultaneously for the first time the abundances of all three detected minor isotopologues: {sup 13}CH{sub 4}, {sup 12}CH{sub 3}D, and {sup 13}CH{sub 3}D. From these we compute estimates of {sup 12}C/{sup 13}C = 86.5 {+-} 8.2 and D/H = (1.59 {+-} 0.33) Multiplication-Sign 10{sup -4}, in agreement with recent results from the Huygens GCMS and Cassini INMS instruments. We also use the transition state theory to estimate the fractionation that occurs in carbon and hydrogen during a critical reaction that plays a key role in the chemical depletion of Titan's methane: CH{sub 4} + C{sub 2}H {yields} CH{sub 3} + C{sub 2}H{sub 2}. Using these new measurements and predictions we proceed to model the time evolution of {sup 12}C/{sup 13}C and D/H in Titan's methane under several prototypical replenishment scenarios. In our Model 1 (no resupply of CH{sub 4}), we find that the present-day {sup 12}C/{sup 13}C implies that the CH{sub 4} entered the atmosphere 60-1600 Myr ago if methane is depleted by chemistry and photolysis alone, but much more recently-most likely less than 10 Myr ago-if hydrodynamic escape is also occurring. On the other hand, if methane has been continuously supplied at the replenishment rate then the isotopic ratios provide no constraints, and likewise for the case where atmospheric methane is increasing. We conclude by discussing how these findings may be combined with other evidence to constrain the overall history of the atmospheric methane.
Hot gaseous coronae around spiral galaxies: Probing the Illustris Simulation
The presence of hot gaseous coronae around present-day massive spiral galaxies is a fundamental prediction of galaxy formation models. However, our observational knowledge remains scarce, since to date only four gaseous coronae have been detected around spirals with massive stellar bodies (≳2×10{sup 11} M{sub ⊙}). To explore the hot coronae around lower mass spiral galaxies, we utilized Chandra X-ray observations of a sample of eight normal spiral galaxies with stellar masses of (0.7−2.0)×10{sup 11} M{sub ⊙}. Although statistically significant diffuse X-ray emission is not detected beyond the optical radii (∼20 kpc) of the galaxies, we derive 3σ limits on the characteristics of the coronae. These limits, complemented with previous detections of NGC 1961 and NGC 6753, are used to probe the Illustris Simulation. The observed 3σ upper limits on the X-ray luminosities and gas masses exceed or are at the upper end of the model predictions. For NGC 1961 and NGC 6753 the observed gas temperatures, metal abundances, and electron density profiles broadly agree with those predicted by Illustris. These results hint that the physics modules of Illustris are broadly consistent with the observed properties of hot coronae around spiral galaxies. However, one shortcoming of Illustris is that massive black holes, mostly residing in giant ellipticals, give rise to powerful radio-mode active galactic nucleus feedback, which results in under-luminous coronae for ellipticals.
Parameters of cosmological models and recent astronomical observations
For different gravitational models we consider limitations on their parameters coming from recent observational data for type Ia supernovae, baryon acoustic oscillations, and from 34 data points for the Hubble parameter H(z) depending on redshift. We calculate parameters of 3 models describing accelerated expansion of the universe: the ΛCDM model, the model with generalized Chaplygin gas (GCG) and the multidimensional model of I. Pahwa, D. Choudhury and T.R. Seshadri. In particular, for the ΛCDM model 1σ estimates of parameters are: H{sub 0}=70.262±0.319 km {sup -1}Mp {sup -1}, Ω{sub m}=0.276{sub -0.008}{sup +0.009}, Ω{sub Λ}=0.769±0.029, Ω{sub k}=-0.045±0.032. The GCG model under restriction 0α≥ is reduced to the ΛCDM model. Predictions of the multidimensional model essentially depend on 3 data points for H(z) with z≥2.3.
SULFUR MOLECULE CHEMISTRY IN SUPERNOVA EJECTA RECORDED BY SILICON CARBIDE STARDUST
We studied about 3400 presolar silicon carbide (SiC) grains from the Murchison CM2 meteorite for C- and Si-isotopic compositions. Among these grains we identified 7 unusual or type C SiC (U/C) grains, characterized by isotopically heavy Si, and 36 supernova type X SiC grains, characterized by isotopically light Si. Selected U/C and X grains were also measured for S-, Mg-Al-, and Ca-Ti-isotopic compositions. We show that the U/C grains incorporated radioactive {sup 44}Ti, which is evidence that they formed in the ejecta of Type II supernova (SNII) explosions. Abundances of radioactive {sup 26}Al and {sup 44}Ti are compatible with those observed in X grains. U/C and X grains carry light S with enrichments in {sup 32}S of up to a factor of 2.7. The combination of heavy Si and light S observed in U/C grains is not consistent with abundance predictions of simple supernova models. The isotope data suggest preferential trapping of S from the innermost supernova zones, the production site of radioactive {sup 44}Ti, by the growing silicon carbide particles. A way to achieve this is by sulfur molecule chemistry in the still unmixed ejecta. This confirms model predictions of molecule formation in SNII ejecta and shows that sulfur molecule chemistry operates in the harsh and hot environments of stellar explosions.
Metals Coprecipitation with Barite: Nano-XRF Observation of Enhanced Strontium Incorporation
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Probing star formation in the dense environments of z 1 lensing haloes aligned with dusty star-forming galaxies detected with the South Pole Telescope
We probe star formation in the environments of massive ~1013M⊙ dark matter halos at redshifts of z~1. This star formation is linked to a sub-millimetre clustering signal which we detect in maps of the Planck High Frequency Instrument that are stacked at the positions of a sample of high-redshift (z>2) strongly-lensed dusty star-forming galaxies (DSFGs) selected from the South Pole Telescope (SPT) 2500 deg2 survey. The clustering signal has sub-millimetre colours which are consistent with the mean redshift of the foreground lensing halos (z~1). We report a mean excess of star formation rate (SFR) compared to the field, of (2700±700)M⊙yr-1 from all galaxies contributing to this clustering signal within a radius of 3.5' from the SPT DSFGs. The magnitude of the Planck excess is in broad agreement with predictions of a current model of the cosmic infrared background. The model predicts that 80% of the excess emission measured by Planck originates from galaxies lying in the neighbouring halos of the lensing halo. Using Herschel maps of the same fields, we find a clear excess, relative to the field, of individual sources which contribute to the Planck excess. The mean excess SFR compared to the field is measured to be (370±40)M⊙yr-1 per resolved, clustered source. Our findings suggest that the environments around these massive z~1 lensing halos host intense star formation out to about 2Mpc. The flux enhancement due to clustering should also be considered when measuring flux densities of galaxies in Planck data.
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