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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mechanistic Pathways for N 2 O Elimination from trans -R 3 Sn-O-N=N-O-SnR 3 and for Reversible Binding of CO 2 to R 3 Sn-O-SnR 3 (R = Ph, Cy)

The rate and mechanism of the elimination of N 2 O from trans-R 3 Sn-O-N=N-O-SnR 3 (R = Ph ( 1 Ph ) and R = Cy ( 1 Cy )) to form R 3 Sn-O-SnR 3 (R = Ph ( 2 Ph ) and R = Cy ( 2 Cy )) have been studied using both NMR and IR techniques to monitor the reactions in the temperature range of 39–79 °C in C 6 D 6 . Activation parameters for this reaction are ΔH ‡ = 15.8 ± 2.0 kcal·mol –1 and ΔS ‡ = –28.5 ± 5 cal·mol –1 ·K –1 for 1 Ph and ΔH ‡ = 22.7 ± 2.5 kcal·mol –1 and ΔS ‡ = –12.4 ± 6 cal·mol –1 ·K –1 for 1 Cy . Addition of O 2 , CO 2 , N 2 O, or PPh 3 to sealed tube NMR experiments did not alter in a detectable way the rate or product distribution of the reactions. Computational DFT studies of elimination of hyponitrite from trans-Me 3 Sn-O-N=N-O-SnMe 3 ( 1 Me ) yield a mechanism involving initial migration of the R 3 Sn group from O to N passing through a marginally stable intermediate product and subsequent N 2 O elimination. Reactions of 1 Ph with protic acids HX are rapid and lead to formation of R 3 SnX and trans-H 2 N 2 O 2 . Reaction of 1 Ph with the metal radical •Cr(CO) 3 C 5 Me 5 at low concentrations results in rapid evolution of N 2 O. At higher •Cr(CO) 3 C 5 Me 5 concentrations, evolution of CO 2 rather than N 2 O is observed. Addition of 1 atm or less CO 2 to benzene or toluene solutions of 2 Ph and 2 Cy resulted in very rapid reaction to form the corresponding carbonates R 3 Sn-O-C(=O)-O-SnR 3 (R = Ph ( 3 Ph ) and R = Cy ( 3 Cy )) at room temperature. Evacuation results in fast loss of bound CO 2 and regeneration of 2 Ph and 2 Cy . Variable temperature data for formation of 3 Cy yield ΔH o = –8.7 ± 0.6 kcal·mol –1 , ΔS o = –17.1 ± 2.0 cal·mol –1 ·K –1 , and ΔG o 298K = –3.6 ± 1.2 kcal·mol –1 . Furthermore, DFT studies were performed and provide additional insight into the energetics and mechanisms for the reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Towards a More Earth-Like Circulation in Idealized Models

Idealized models are useful for the investigation of dynamical phenomena in which physical processes play a secondary role. Typically, such models employ highly idealized topography and zonally symmetric equilibrium temperatures as forcings. However, these simplifications are somewhat unrealistic and make these models unfit for investigations in which similarity with the real atmosphere is crucial. In this study, we present a new idealized model of the stratosphere-troposphere system which has a more Earth-like circulation than previous models. We accomplish this by introducing into the dry dynamical core of the Geophysical Fluid Dynamics Laboratory realistic topography and equilibrium temperatures with zonal asymmetries. We then explore the model's sensitivity to the prescribed strength of the surface momentum drag. We find improvements in the model's circulation when validating against reanalysis. Most notably, the strength and structure of the winds, the spectrum of planetary waves, and the frequency of stratospheric sudden warming events are more realistic than in traditional idealized models. In the extratropics, the diagnosed diabatic forcing of the model also compares favorably against the observations. We further find that variations in the surface momentum damping exert an important control on the model's circulation, including the frequency of stratospheric sudden warming events. We believe that the new model reduces the gap between traditional idealized models and full models and that it is useful for the investigation of phenomena in which greater similarity with the real system is needed. The code for the new model and its equilibrium temperature data set is published on GitHub.

58 GEOSCIENCES↗
DOE OSTI2019

Do Surface and Air Temperatures Contain Similar Imprints of Evaporative Conditions?

Abstract Generally, surface and air temperatures seem closely related but we show that they respond differently to evaporative conditions. We evaluate the temperature increase in response to solar radiation for different evaporative fractions, using observations from the Southern Great Plains. The warming rate of air temperature decreases only by 1.7 × 10 −3 K/(W m −2 ) from dry to moist conditions compared to a stronger reduction by 14 × 10 −3 K/(W m −2 ) for surface temperature. The weaker response of air temperature to evaporative fraction is explained by the larger growth of boundary layer on drier days, which suppresses the warming of air. Estimates based on this explanation reproduce the warming rate of air temperature in observations. Our results show that diurnal variations of surface temperatures contain imprints of evapotranspiration while air temperatures do not. These findings appear important to be considered when using, analyzing, or interpreting temperature data in studies dealing with climate change, hydrology, or land‐atmosphere interactions.

Panwar, Annu↗
DOE OSTI2022

Soil Carbonyl Sulfide (OCS) Fluxes in Terrestrial Ecosystems: An Empirical Model

Measurements of carbonyl sulfide (OCS) enable independent estimates of regional stomatal conductance provided that non-stomatal OCS fluxes are well constrained. OCS is taken up through plant leaves, following the same pathway as CO 2 ; in contrast to CO 2 , OCS is irreversibly destroyed in plant leaves and plants do not typically exhibit OCS emissions. Ecosystem uptake of OCS can indicate changes in stomatal opening. Here we present an empirical model to assess the potential impact of soil OCS exchange, the non-Stomatal OCS exchange Empirical Model (SOCSEM, version 0). We created biome-specific response curves characterizing soil OCS exchange and restricted the model design to require only knowledge of soil moisture and surface temperature because remote sensing observations are available for these two features. Comparing the model to field-based chamber observations reveal deviations that can be attributed to missing complexity of the ground surface (having excluded litter and plants without regulated stomata), shortwave radiation, or the soil environment. For agricultural regions with known net emissions, we use remotely-sensed surface temperature data and demonstrate that data resolution can affect anticipated fluxes. We further investigate the influence of regions with unknown soil OCS responses, for example, Arctic tundra. We compare our model to a process-based and respiration-based soil OCS exchange model that has been implemented in a land surface model. Further field study of tropical and arctic ecosystems in conjunction with studies of non-stomatal surfaces in addition to soil (e.g., bryophytes) will increase confidence in applying OCS as a regional tracer for stomatal conductance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Impact of Freeze‐Thaw History on Soil Carbon Response to Experimental Freeze‐Thaw Cycles

Abstract Freeze‐thaw is a disturbance process in cold regions where permafrost soils are becoming vulnerable to temperature fluctuations above 0°C. Freeze‐thaw alters soil physical and biogeochemical properties with implications for carbon persistence and emissions in Arctic landscapes. We examined whether different freeze‐thaw histories in two soil systems led to contrasting biogeochemical responses under a laboratory‐controlled freeze‐thaw incubation. We investigated controls on carbon composition through Fourier‐transform ion cyclotron resonance mass spectrometry (FT‐ICR‐MS) to identify nominal carbon oxidation states and relative abundances of aliphatic‐type carbon molecules in both surface and subsurface soils. Soil cores (∼60 cm‐depth) were sampled from two sites in Alaskan permafrost landscapes with different in situ freeze‐thaw characteristics: Healy (>40 freeze‐thaw cycles annually) and Toolik (<15 freeze‐thaw cycles annually). FT‐ICR‐MS was coupled with in situ temperature data and soil properties (i.e., soil texture, mineralogy) to assess (a) differences in soil organic matter composition associated with previous freeze‐thaw history and (b) sensitivity to experimental freeze‐thaw in the extracted cores. Control (freeze‐only) samples showed greater carbon oxidation in Healy soils compared with Toolik, even in lower mineral horizons where freeze‐thaw history was comparable across both sites. Healy showed the most loss of carbon compounds following experimental freeze‐thaw in the lower mineral depths, including a decrease in aliphatics. Toolik soils responded more slowly to freeze‐thaw as shown by intermediary carbon oxidation distributed across multiple carbon compound classes. Variations in the response of permafrost carbon chemistry to freeze‐thaw is an important factor for predicting changes in soil function as permafrost thaws in high northern latitudes.

Rooney, Erin C.↗
DOE OSTI2023

Steady global surface warming from 1973 to 2022 but increased warming rate after 1990

The change in global mean surface temperature is a crucial and broadly used indicator of the evolution of climate change. Any decadal scale changes in warming rate are however obfuscated by internal variability. Here we show that the surface temperature increase through the recent La Nina influenced years (2022) is consistent with the 50-year trend of 0.18 °C/decade. We use an Earth System Model based tool to filter out modulations to the warming rate by sea-surface temperature patterns and find consistent warming rates in four major global temperature data series. However, we also find clear indications, in all observational series, of a step-up in warming rate since around 1990. CMIP6 models generally do not capture this observed combination of long-term warming rate and recent increase.

58 GEOSCIENCES↗
DOE OSTI2014

Fixed-target protein serial microcrystallography with an x-ray free electron laser

We present results from experiments at the Linac Coherent Light Source (LCLS) demonstrating that serial femtosecond crystallography (SFX) can be performed to high resolution (,2.5 Å) using protein microcrystals deposited on an ultra-thin silicon nitride membrane and embedded in a preservation medium at room temperature. Data can be acquired at a high acquisition rate using x-ray free electron laser sources to overcome radiation damage, while sample consumption is dramatically reduced compared to flowing jet methods. We achieved a peak data acquisition rate of 10 Hz with a hit rate of ,38%, indicating that a complete data set could be acquired in about one 12-hour LCLS shift using the setup described here, or in even less time using hardware optimized for fixed target SFX. This demonstration opens the door to ultra low sample consumption SFX using the technique of diffraction-before-destruction on proteins that exist in only small quantities and/or do not produce the copious quantities of microcrystals required for flowing jet methods.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Time- and angle-resolved x-ray diffraction to probe structural and chemical evolution during Al-Ni intermetallic reactions

We present novel time- and angle-resolved x-ray diffraction (TARXD) capable of probing structural and chemical evolutions during rapidly propagating exothermic intermetallic reactions between Ni-Al multilayers. The system utilizes monochromatic synchrotron x-rays and a two-dimensional (2D) pixel array x-ray detector in combination of a fast-rotating diffraction beam chopper, providing a time (in azimuth) and angle (in distance) resolved x-ray diffraction image continuously recorded at a time resolution of {approx}30 {micro}s over a time period of 3 ms. Multiple frames of the TARXD images can also be obtained with time resolutions between 30 and 300 {micro}s over three to several hundreds of milliseconds. The present method is coupled with a high-speed camera and a six-channel optical pyrometer to determine the reaction characteristics including the propagation speed of 7.6 m/s, adiabatic heating rate of 4.0 x 10{sup 6} K/s, and conductive cooling rate of 4.5 x 10{sup 4} K/s. These time-dependent structural and temperature data provide evidences for the rapid formation of intermetallic NiAl alloy within 45 {micro}s, thermal expansion coefficient of 1.1 x 10{sup -6} K for NiAl, and crystallization of V and Ag{sub 3}In in later time.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Synthesis and magnetic properties of nickel nanoparticles

Monodisperse nickel nanoparticles (Ni-NPs) were synthesized via a thermal decomposition process. The NPs were characterized by X-ray diffraction (XRD) and transmission electron microscopy (TEM). They were spherical with mean diameter of 4 nm. Zero field cooled (ZFC) and field cooled (FC) magnetization versus temperature data displayed interesting magnetic interactions. ZFC showed a peak at 4.49 K, indicating the super paramagnetic behavior. Magnetic anisotropic constant was estimated to be 4.62×10{sup 5} erg/cm{sup 3} and coercive field was 168 Oe at 3 K.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C{sub 1} − C{sub 10}

A compendium of phase change enthalpies published in 2010 is updated to include the period 1880–2015. Phase change enthalpies including fusion, vaporization, and sublimation enthalpies are included for organic, organometallic, and a few inorganic compounds. Part 1 of this compendium includes organic compounds from C{sub 1} to C{sub 10}. Part 2 of this compendium, to be published separately, will include organic and organometallic compounds from C{sub 11} to C{sub 192}. Sufficient data are presently available to permit thermodynamic cycles to be constructed as an independent means of evaluating the reliability of the data. Temperature adjustments of phase change enthalpies from the temperature of measurement to the standard reference temperature, T = 298.15 K, and a protocol for doing so are briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

In many fields, from semiconductors for opto-electronic applications to ionic liquids (ILs) for separations, the glass transition temperature (Tg) of a material is a useful gauge for its potential use in practical settings. As a result, there is a great deal of interest in predicting Tg using molecular simulations. However, the uncertainty and variation in the trend shift method, a common approach in simulations to predict Tg, can be high. This is due to the need for human intervention in defining a fitting range for linear fits of density with temperature assumed for the liquid and glass phases across the simulated cooling. The definition of such fitting ranges then defines the estimate for the Tg as the intersection of linear fits. We eliminate this need for human intervention by leveraging the Shapiro–Wilk normality test and proposing an algorithm to define the fitting ranges and, consequently, Tg. Through this integration, we incorporate into our automated methodology that residuals must be normally distributed around zero for any fit, a requirement that must be met for any regression problem. Consequently, fitting ranges for realizing linear fits for each phase are statistically defined rather than visually inferred, obtaining an estimate for Tg without any human intervention. The method is also capable of finding multiple linear regimes across density vs temperature curves. We compare the predictions of our proposed method across multiple IL and semiconductor molecular dynamics simulation results from the literature and compare other proposed methods for automatically detecting Tg from density–temperature data. We believe that our proposed method would allow for more consistent predictions of Tg. We make this methodology available and open source through GitHub.

Chemistry↗
DOE OSTI2019

Liquid Metal Diagnostics

Liquid metal (LM) plasma-facing components (PFCs) (LM-PFCs) within next-generation fusion reactors are expected to enhance plasma confinement, facilitate tritium breeding, improve reactor thermal efficiency, and withstand large heat and particle fluxes better than solid components made from tungsten, molybdenum, or graphite. Some LM divertor concepts intended for long-pulse operation at >20 MW/m 2 incorporate thin (~1 cm), fast-moving (~5 to 10 m/s), free-surface flows. Such systems will require a range of diagnostics to monitor and control the velocity, flow depth, temperature, and impurity concentration of the LM. As such, this paper will highlight technologies developed for the fission and casting/metallurgical industries that can be adapted to meet the needs of LM-PFC research. This paper is divided into four major parts. The first part will look at noncontact flowmeter technologies that are suitable for high-temperature alkali metal systems. These technologies include rotating Lorentz-force flowmeters for bulk flow rate measurements and particle tracking techniques for surface velocity measurements. Second, this paper will detail the operation of a new inductive level sensor that can be used within free-surface LM-PFCs. This robust level sensor can be mounted below the substrate that supports the LM, so it is simple to install and is protected from the damaging conditions inside a fusion reactor. It has been shown that this level sensor can be calibrated using either numerical or experimental techniques. Third, distributed temperature sensors based on fiber-optic technologies will be discussed. This advanced measurement technique provides temperature data with high spatial resolution and has recently been successfully tested in LM systems. Last, diagnostics to measure impurity concentration, such as electrochemical cells, plugging meters, and spectroscopic systems, will be addressed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

The Knotted Sky I: Planck constraints on the primordial power spectrum

Using the temperature data from Planck we search for departures from a power-law primordial power spectrum, employing Bayesian model-selection and posterior probabilities. We parametrize the spectrum with n knots located at arbitrary values of logk, with both linear and cubic splines. This formulation recovers both slow modulations and sharp transitions in the primordial spectrum. The power spectrum is well-fit by a featureless, power-law at wavenumbers k>10{sup -3} Mpc{sup -1}. A modulated primordial spectrum yields a better fit relative to ΛCDM at large scales, but there is no strong evidence for a departure from a power-law spectrum. Moreover, using simulated maps we show that a local feature at k ∼ 10{sup -3} Mpc{sup -1} can mimic the suppression of large-scale power. With multi-knot spectra we see only small changes in the posterior distributions for the other free parameters in the standard ΛCDM universe. Lastly, we investigate whether the hemispherical power asymmetry is explained by independent features in the primordial power spectrum in each ecliptic hemisphere, but find no significant differences between them.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Observed parity-odd CMB temperature bispectrum

Parity-odd non-Gaussianities create a variety of temperature bispectra in the cosmic microwave background (CMB), defined in the domain: ℓ{sub 1} + ℓ{sub 2} + ℓ{sub 3} = odd. These models are yet unconstrained in the literature, that so far focused exclusively on the more common parity-even scenarios. In this work, we provide the first experimental constraints on parity-odd bispectrum signals in WMAP 9-year temperature data, using a separable modal parity-odd estimator. Comparing theoretical bispectrum templates to the observed bispectrum, we place constraints on the so-called nonlineality parameters of parity-odd tensor non-Gaussianities predicted by several Early Universe models. Our technique also generates a model-independent, smoothed reconstruction of the bispectrum of the data for parity-odd configurations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Neutrinos in the holographic dark energy model: constraints from latest measurements of expansion history and growth of structure

The model of holographic dark energy (HDE) with massive neutrinos and/or dark radiation is investigated in detail. The background and perturbation evolutions in the HDE model are calculated. We employ the PPF approach to overcome the gravity instability difficulty (perturbation divergence of dark energy) led by the equation-of-state parameter w evolving across the phantom divide w=−1 in the HDE model with c<1. We thus derive the evolutions of density perturbations of various components and metric fluctuations in the HDE model. The impacts of massive neutrino and dark radiation on the CMB anisotropy power spectrum and the matter power spectrum in the HDE scenario are discussed. Furthermore, we constrain the models of HDE with massive neutrinos and/or dark radiation by using the latest measurements of expansion history and growth of structure, including the Planck CMB temperature data, the baryon acoustic oscillation data, the JLA supernova data, the Hubble constant direct measurement, the cosmic shear data of weak lensing, the Planck CMB lensing data, and the redshift space distortions data. We find that ∑ m{sub ν}<0.186 eV (95% CL) and N{sub eff}=3.75{sup +0.28}{sub −0.32} in the HDE model from the constraints of these data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Anisotropic inflation reexamined: upper bound on broken rotational invariance during inflation

The presence of a light vector field coupled to a scalar field during inflation makes a distinct prediction: the observed correlation functions of the cosmic microwave background (CMB) become statistically anisotropic. We study the implications of the current bound on statistical anisotropy derived from the Planck 2013 CMB temperature data for such a model. The previous calculations based on the attractor solution indicate that the magnitude of anisotropy in the power spectrum is proportional to N{sup 2}, where N is the number of e-folds of inflation counted from the end of inflation. In this paper, we show that the attractor solution is not necessarily compatible with the current bound, and derive new predictions using another branch of anisotropic inflation. In addition, we improve upon the calculation of the mode function of perturbations by including the leading-order slow-roll corrections. We find that the anisotropy is roughly proportional to [2(ε{sub H}+4η{sub H})/3−4(c−1)]{sup −2}, where ε{sub H} and η{sub H} are the usual slow-roll parameters and c is the parameter in the model, regardless of the form of potential of an inflaton field. The bound from Planck implies that breaking of rotational invariance during inflation (characterized by the background homogeneous shear divided by the Hubble rate) is limited to be less than O(10{sup −9}). This bound is many orders of magnitude smaller than the amplitude of breaking of time translation invariance, which is observed to be O(10{sup −2})

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Constraining dark sector perturbations I: cosmic shear and CMB lensing

We present current and future constraints on equations of state for dark sector perturbations. The equations of state considered are those corresponding to a generalized scalar field model and time-diffeomorphism invariant L(g) theories that are equivalent to models of a relativistic elastic medium and also Lorentz violating massive gravity. We develop a theoretical understanding of the observable impact of these models. In order to constrain these models we use CMB temperature data from Planck, BAO measurements, CMB lensing data from Planck and the South Pole Telescope, and weak galaxy lensing data from CFHTLenS. We find non-trivial exclusions on the range of parameters, although the data remains compatible with w=−1. We gauge how future experiments will help to constrain the parameters. This is done via a likelihood analysis for CMB experiments such as CoRE and PRISM, and tomographic galaxy weak lensing surveys, focussing in on the potential discriminatory power of Euclid on mildly non-linear scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Bias of damped Lyman-α systems from their cross-correlation with CMB lensing

We cross-correlate the positions of damped Lyman-α systems (DLAs) and their parent quasar catalog with a convergence map derived from the Planck cosmic microwave background (CMB) temperature data. We then make consistent measurements of the lensing signal of both samples in both Fourier and configuration space. By interpreting the excess signal present in the DLA catalog with respect to the parent quasar catalog as caused by the large scale structure traced by DLAs, we are able to infer the bias of these objects: b DLA =2.6±0.9. These results are consistent with previous measurements made in cross-correlation with the Lyman-α forest, although the current noise in the lensing data and the low number density of DLAs limits the constraining power of this measurement. We discuss the robustness of the analysis with respect to a number different systematic effects and forecast prospects of carrying out this measurement with data from future experiments.

79 ASTRONOMY AND ASTROPHYSICS↗