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DOE OSTI2016

Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073–2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127–135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260–1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and atomic number (Z) reconstructions to a significant extent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Lead-free Zr-doped ceria ceramics with low permittivity displaying giant electrostriction

Electrostrictors, materials developing mechanical strain proportional to the square of the applied electric field, present many advantages for mechanical actuation as they convert electrical energy into mechanical, but not vice versa. Both high relative permittivity and reliance on Pb as the key component in commercial electrostrictors pose serious practical and health problems. Here we describe a low relative permittivity (<250) ceramic, Zr x Ce 1-x O 2 (x < 0.2), that displays electromechanical properties rivaling those of the best performing electrostrictors: longitudinal electrostriction strain coefficient ~10 -16 m 2 /V 2 ; relaxation frequency ≈ a few kHz; and strain ≥0.02%. Combining X-ray absorption spectroscopy, atomic-level modeling and electromechanical measurements, here we show that electrostriction in Zr x Ce 1-x O 2 is enabled by elastic dipoles produced by anharmonic motion of the smaller isovalent dopant (Zr). Unlike the elastic dipoles in aliovalent doped ceria, which are present even in the absence of an applied elastic or electric field, the elastic dipoles in Zr x Ce 1-x O 2 are formed only under applied anisotropic field. The local descriptors of electrostrictive strain, namely, the cation size mismatch and dynamic anharmonicity, are sufficiently versatile to guide future searches in other polycrystalline solids.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Measurements of air-broadened and nitrogen-broadened Lorentz width coefficients and pressure shift coefficients in the nu4 and nu2 bands of C-12H4

Air-broadened and N2-broadened halfwidth and pressure shift coefficients of 294 transitions in the nu4 and nu2 bands of C-12H4 have been measured from laboratory absorption spectra recorded at room temperature with the Fourier transform spectrometer in the McMath solar telescope facility of the National Solar Observatory. Total pressures of up to 551 Torr were employed with absorption paths of 5-150 cm, CH4 volume mixing ratios of 2.6 percent or less, and resolutions of 0.005 and 0.01/cm. A nonlinear least-squares spectral fitting technique has been utilized in the analysis of the twenty-five measured spectra. Lines up to J double-prime = 18 in the nu4 band and J double-prime = 15 in the nu2 band have been analyzed.

Rinsland, Curtis P.↗

NASA NTRS1992

Sea surface velocities from visible and infrared multispectral atmospheric mapping sensor imagery

High resolution (100 m), sequential Multispectral Atmospheric Mapping Sensor (MAMS) images were used in a study to calculate advective surface velocities using the Maximum Cross Correlation (MCC) technique. Radiance and brightness temperature gradient magnitude images were formed from visible (0.48 microns) and infrared (11.12 microns) image pairs, respectively, of Chandeleur Sound, which is a shallow body of water northeast of the Mississippi delta, at 145546 GMT and 170701 GMT on 30 Mar. 1989. The gradient magnitude images enhanced the surface water feature boundaries, and a lower cutoff on the gradient magnitudes calculated allowed the undesirable sunglare and backscatter gradients in the visible images, and the water vapor absorption gradients in the infrared images, to be reduced in strength. Requiring high (greater than 0.4) maximum cross correlation coefficients and spatial coherence of the vector field aided in the selection of an optimal template size of 10 x 10 pixels (first image) and search limit of 20 pixels (second image) to use in the MCC technique. Use of these optimum input parameters to the MCC algorithm, and high correlation and spatial coherence filtering of the resulting velocity field from the MCC calculation yielded a clustered velocity distribution over the visible and infrared gradient images. The velocity field calculated from the visible gradient image pair agreed well with a subjective analysis of the motion, but the velocity field from the infrared gradient image pair did not. This was attributed to the changing shapes of the gradient features, their nonuniqueness, and large displacements relative to the mean distance between them. These problems implied a lower repeat time for the imagery was needed in order to improve the velocity field derived from gradient imagery. Suggestions are given for optimizing the repeat time of sequential imagery when using the MCC method for motion studies. Applying the MCC method to the infrared brightness temperature imagery yielded a velocity field which did agree with the subjective analysis of the motion and that derived from the visible gradient imagery. Differences between the visible and infrared derived velocities were 14.9 cm/s in speed and 56.7 degrees in direction. Both of these velocity fields also agreed well with the motion expected from considerations of the ocean bottom topography and wind and tidal forcing in the study area during the 2.175 hour time interval.

Pope, P. A.↗

DOE OSTI2017

Seven years of aerosol scattering hygroscopic growth measurements from SGP: Factors influencing water uptake: Aerosol Scattering Hygroscopic Growth

Long-term measurements of changes in the aerosol scattering coefficient hygroscopic growth at the U.S. Department of Energy Southern Great Plains site provide information on the seasonal as well as size and chemical dependence of aerosol hygroscopic growth. Annual average sub 10 um fRH values (the ratio of aerosol scattering at 85%/40% RH) were 1.75 and 1.87 for the gamma and kappa fit algorithms, respectively. The study found higher growth rates in the winter and spring seasons that correlated with high aerosol nitrate mass fraction. FRH, exhibited strong, but differing correlations with the scattering Ångström exponent and backscatter fraction, two optical size-dependent parameters. The aerosol organic fraction had a strong influence, with fRH decreasing with increases in the organic mass fraction and absorption Ångström exponent and increasing with the aerosol single scatter albedo. Uncertainty analysis if the fit algorithms revealed high uncertainty at low scattering coefficients and slight increases in uncertainty at high RH and fit parameters values.

Jefferson, A.↗

DOE OSTI2014

Nonlinear optical propagation in a tandem structure comprising nonlinear absorption and scattering materials

Laser propagation in a tandem structure comprising carbon nanotubes and phthalocyanines is studied by Z-scan method. Due to the different mechanisms of the two materials, the laser beam can be attenuated with different absorptivities, by changing the sequence of light passing through each material. Numerical simulations considering the effect of path length and the change of nonlinear coefficient within each material are conducted for understanding the distribution of laser intensity in the tandem system and hence, fitting of the asymmetric Z-scan curves. The results are helpful for the design of nonlinear optical devices comprising multiple nonlinear materials and mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

In Situ Optical Absorption Studies of Point Defect Kinetics and Thermodynamics in Oxide Thin Films

The authors discuss the use of in situ optical absorption to probe point defect equilibria and kinetics in oxides, with particular attention to thin films and high-temperature measurements evaluating changes in oxygen content. The introduction notes the effect of point defects on oxide behavior, including differences in thin films versus bulk materials, and describes methods to evaluate point defect equilibria and kinetics; advantages of optical absorption among these methods are highlighted. Section 2 provides an overview of how optical absorption and point defect concentrations are related, including various possible structural and electronic origins of defect-mediated absorption changes corresponding to oxygen content changes. Section 3 traces the development of historical understanding of optical absorption in nonstoichiometric oxides and emergence of thin film applications and measurement approaches that resulted. Section 4 details the procedure for determining surface exchange coefficients from optical transmission relaxation measurements and provides specific examples of how this approach uniquely has enabled new insights into thin film surface exchange behavior with and without current collectors. Section 5 provides examples of optically derived diffusivity measurements and comparisons of bulk and thin film defect equilibria. Section 7 outlines potential opportunities and future developments in this area, and Section 7 concludes the manuscript.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Kinetic-freezing and unfreezing of local-region fluctuations in a glass structure observed by heat capacity hysteresis

Fluctuations confined to local regions in the structure of a glass are observed as the Johari-Goldstein (JG) relaxation. Properties of these regions and their atomic configuration are currently studied by relaxation techniques, by electron microscopy, and by high-energy X-ray scattering and extended x-ray absorption fine structure methods. One expects that these fluctuations (i) would kinetically freeze on cooling a glass, and the temperature coefficient of its enthalpy, dH/dT, would consequently show a gradual decrease with decrease in T, (ii) would kinetically unfreeze on heating the glass toward the glass-liquid transition temperature, T{sub g}, and dH/dT would gradually increase, and (iii) there would be a thermal hysteresis indicating the time and temperature dependence of the enthalpy. Since no such features have been found, thermodynamic consequences of these fluctuations are debated. After searching for these features in glasses of different types, we found it in one of the most stable metal alloy glasses of composition Pd{sub 40}Ni{sub 10}Cu{sub 30}P{sub 20}. On cooling from its T{sub g}, dH/dT decreased along a broad sigmoid-shape path as local-region fluctuations kinetically froze. On heating thereafter, dH/dT increased along a similar path as these fluctuations unfroze, and there is hysteresis in the cooling and heating paths, similar to that observed in the T{sub g}-endotherm range. After eliminating other interpretations, we conclude that local-region fluctuations seen as the JG relaxation in the non-equilibrium state of a glass contribute to its entropy, and we suggest conditions under which such fluctuations may be observed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1975

Dynamical and photometric investigation of cometary type 2 tails

The absolute calibration of the photometric profile of the antitail of Comet Kohoutek 1973 XII on plates taken with the Curtis Schmidt telescope of the University of Michigan at the Cerro Tololo Inter-American Observatory is described in detail. The formula for the determination of the air mass, and the correction for atmospheric absorption and for the loss of light due to vignetting are included. The calibration stars were used to derive the coefficients converting the relative intensity scale to the absolute surface-brightness units. The extensive results of the study of the orbital evolution of vaporizing dust particles are listed in a tabular form. Gradual evaporation from the surface of a particle results typically in its expulsion from the solar system. The properties of the particle and the elements of its orbit at expulsion are given as functions of the particle's properties and orbit before appreciable evaporation commenced. Also given are circumstances at an encounter of an expelled particle with the earth as a function of the particle's properties. A few specific cases are represented graphically.

Sekanina, Z.↗

NASA NTRS1975

A laboratory Atlas of the 5 nu-1 NH3 absorption band at 6475 A with applications to Jupiter and Saturn

A complete atlas of the 5 nu-1 absorption band of NH3 is presented together with measurements of the total band intensity, line intensities, and self-broadening coefficients. The spectrum, which is displayed in the interval from 6418 to 6550 A, was obtained photoelectrically at a pressure of 0.061 atm, and many more lines were seen in this spectrum than in a previous one obtained at a pressure of 0.39 atm. The band intensity is used to derive the NH3 abundance in the atmospheres of Jupiter and Saturn, and the abundances in a single vertical path are found to be about 10 m amagat for Jupiter and 2 m amagat for Saturn. These results are shown to be in agreement with previous results obtained from higher resolution photographic spectra.

Giver, L. P.↗

NASA NTRS2003

Adaptation of SUBSTOR for controlled-environment potato production with elevated carbon dioxide

The SUBSTOR crop growth model was adapted for controlled-environment hydroponic production of potato (Solanum tuberosum L. cv. Norland) under elevated atmospheric carbon dioxide concentration. Adaptations included adjustment of input files to account for cultural differences between the field and controlled environments, calibration of genetic coefficients, and adjustment of crop parameters including radiation use efficiency. Source code modifications were also performed to account for the absorption of light reflected from the surface below the crop canopy, an increased leaf senescence rate, a carbon (mass) balance to the model, and to modify the response of crop growth rate to elevated atmospheric carbon dioxide concentration. Adaptations were primarily based on growth and phenological data obtained from growth chamber experiments at Rutgers University (New Brunswick, N.J.) and from the modeling literature. Modified-SUBSTOR predictions were compared with data from Kennedy Space Center's Biomass Production Chamber for verification. Results show that, with further development, modified-SUBSTOR will be a useful tool for analysis and optimization of potato growth in controlled environments.

NASA Discipline Life Support Systems↗

NASA NTRS2008

Synchrotron Photoionization Mass Spectrometry Measurements of Kinetics and Product Formation in the Allyl Radical (H2CCHCH2)Self Reaction

Product channels for the self-reaction of the resonance-stabilized allyl radical, C3H5 + C3H5, have been studied with isomeric specificity at temperatures from 300-600 K and pressures from 1-6 Torr using time-resolved multiplexed photoionization mass spectrometry. Under these conditions 1,5-hexadiene was the only C6H10 product isomer detected. The lack of isomerization of the C6H10 product is in marked contrast to the C6H6 product in the related C3H3 + C3H3 reaction, and is due to the more saturated electronic structure of the C6H10 system. The disproportionation product channel, yielding allene + propene, was also detected, with an upper limit on the branching fraction relative to recombination of 0.03. Analysis of the allyl radical decay at 298 K yielded a total rate coefficient of (2.7 +/- 0.8) x 10(exp -11) cu cm/molecule/s, in good agreement with pre.vious experimental measurements using ultraviolet kinetic absorption spectroscopy and a recent theoretical determination using variable reaction coordinate transition state theory. This result provides independent indirect support for the literature value of the allyl radical ultraviolet absorption cross-section near 223 nm.

Selby, Talitha M.↗

NASA NTRS2016

Nanostructure Neutron Converter Layer Development

Methods for making a neutron converter layer are provided. The various embodiment methods enable the formation of a single layer neutron converter material. The single layer neutron converter material formed according to the various embodiments may have a high neutron absorption cross section, tailored resistivity providing a good electric field penetration with submicron particles, and a high secondary electron emission coefficient. In an embodiment method a neutron converter layer may be formed by sequential supercritical fluid metallization of a porous nanostructure aerogel or polyimide film. In another embodiment method a neutron converter layer may be formed by simultaneous supercritical fluid metallization of a porous nanostructure aerogel or polyimide film. In a further embodiment method a neutron converter layer may be formed by in-situ metalized aerogel nanostructure development.

Park, Cheol↗

DOE OSTI2016

Sensitivity analysis of xenon reactivity temperature dependency for HTTR LOFC test by using Relap5-3D code - 18365

A high-temperature gas-cooled reactor (HTGR) has superior safety characteristics. A loss of forced cooling (LOFC) test using a high-temperature engineering test reactor (HTTR) was carried out to verify the inherent safety characteristic of HTGR when forced cooling is diminished without reactor scram. In the test, all-gas circulators were tripped with an initial reactor power of 9 MW. The reactor power decreased from 9 MW to 0 MW by negative reactivity feedback in the core. Re-criticality was shown after about 8 h. This study focused on developing a point kinetics method with RELAP5-3D code for an LOFC accident. For future HTGR design and safety analysis, point kinetics method is important because of simple method. One key element of the point kinetics method is the reactivity performance estimation. There is a large temperature difference between the inlet and outlet of the core in HTGR, and the temperature fluctuation range has been large in several accidents. We analyze the temperature dependency of xenon-135 reactivity and show that the temperature dependency of xenon-135 microscopic absorption cross-section affected the re-criticality time of the LOFC test. This finding will be useful for predicting the emerging time and the peak level of reactor power increase after becoming re-critical. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2014

A Novel Absorption Cycle for Combined Water Heating, Dehumidification, and Evaporative Cooling

In this study, development of a novel system for combined water heating, dehumidification, and space evaporative cooling is discussed. Ambient water vapor is used as a working fluid in an open system. First, water vapor is absorbed from an air stream into an absorbent solution. The latent heat of absorption is transferred into the process water that cools the absorber. The solution is then regenerated in the desorber, where it is heated by a heating fluid. The water vapor generated in the desorber is condensed and its heat of phase change is transferred to the process water in the condenser. The condensed water can then be used in an evaporative cooling process to cool the dehumidified air exiting the absorber, or it can be drained if primarily dehumidification is desired. Essentially, this open absorption cycle collects space heat and transfers it to process water. This technology is enabled by a membrane-based absorption/desorption process in which the absorbent is constrained by hydrophobic vapor-permeable membranes. Constraining the absorbent film has enabled fabrication of the absorber and desorber in a plate-and-frame configuration. An air stream can flow against the membrane at high speed without entraining the absorbent, which is a challenge in conventional dehumidifiers. Furthermore, the absorption and desorption rates of an absorbent constrained by a membrane are greatly enhanced. Isfahani and Moghaddam (Int. J. Heat Mass Transfer, 2013) demonstrated absorption rates of up to 0.008 kg/m2s in a membrane-based absorber and Isfahani et al. (Int. J. Multiphase Flow, 2013) have reported a desorption rate of 0.01 kg/m2s in a membrane-based desorber. The membrane-based architecture also enables economical small-scale systems, novel cycle configurations, and high efficiencies. The absorber, solution heat exchanger, and desorber are fabricated on a single metal sheet. In addition to the open arrangement and membrane-based architecture, another novel feature of the cycle is recovery of the solution heat energy exiting the desorber by process water (a process-solution heat exchanger ) rather than the absorber exiting solution (the conventional solution heat exchanger ). This approach has enabled heating the process water from an inlet temperature of 15 C to 57 C (conforming to the DOE water heater test standard) and interfacing the process water with absorbent on the opposite side of a single metal sheet encompassing the absorber, process-solution heat exchanger, and desorber. The system under development has a 3.2 kW water heating capacity and a target thermal coefficient of performance (COP) of 1.6.

Absorption Heat Pump↗

DOE OSTI2022

Process Modeling of CO 2 Absorption with Monoethanolamine Aqueous Solutions Using Rotating Packed Beds

A first-principle process simulation model is presented for the chemical absorption of carbon dioxide (CO 2 ) with monoethanolamine (MEA) aqueous solutions using rotating packed beds (RPB). Built on a proven rate-based packed bed absorber model, the RPB model rigorously simulates the phase and chemical equilibria at the vapor-liquid interface, the heat and mass transfer across the gas and liquid films, the fast reactions between MEA and CO 2 in the liquid film, and the RPB hydraulics. Here, estimation of the mass transfer rate across the liquid film is central to accurate simulation of the CO 2 absorption process with MEA aqueous solutions. We show that the literature lab-scale RPB data for CO 2 removal efficiency can be satisfactorily correlated by introducing a correction factor for the effective packing surface area predicted by the Onda correlation. Given the validated RPB model, we further show that, among the gas-phase mass transfer coefficient, the liquid-phase mass transfer coefficient, and the reaction rate constant for the reaction between amine and CO 2 , the reaction rate constant is the controlling step with the highest potential to enhance the CO 2 absorption performance in RPB.

42 ENGINEERING↗

DOE OSTI2018

Systematic DFT study of the impact of anionic variations on the physical properties of Cd1-xMnxX (XS, Se, Te; x = 6.25%)

Highlights: • The structural and electronic properties are investigated with most accurate mBJ potential. • The FM state stability is illustrated for Cd{sub 0.9375}Mn{sub 0.0625}S/Se/Te DMSs. • The FM semiconducting nature depicts potential applications in magneto-optic applications. • The absorption shifts within the visible range with S to Te variation that is verified by E{sub g}. • Thermoelectric properties indicate dominant hole-carriers and suitability at high temperatures. - Abstract: The structural and electronic properties are theoretically investigated for Cd{sub 1-x}Mn{sub x}X (XS, Se, Te; x = 6.25%) diluted magnetic semiconductors, which are further employed for extracting the magnetic, optical and thermoelectric properties using modified-Becke-Johnson (mBJ) potential. Ferromagnetic state stability is confirmed through the computed enthalpy of formation and the cohesive energies. The electronic properties elucidate Cd{sub 1-x}Mn{sub x}X (XS, Se, Te; x = 6.25%) as ferromagnetic semiconductors because both spin channels have Fermi energy level (E{sub F}) within the band gap, depicting potential applications in spintronic devices. The calculated optical response indicates shifts in the absorption within the visible energy that is consistent with the computed direct band gap values (1.9 eV–3.1 eV). Thermoelectric properties observed within 200 K–800 K show positive Seebeck coefficient indicating holes as majority charge carriers. Although Mn-doping suppresses the power factor, however, it improves with temperature, showing a potential for optimizing the thermoelectric performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Optical nonlinear dynamics in ZnS from femtosecond laser pulses

A wavelength swapping nondegenerate pump-probe technique to measure the magnitudes of the nonlinear optical dynamics as well as the relaxation time of electrons in high energy levels is presented using a ZnS single crystal wafer as an example. By pumping the sample with 800 nm femtosecond pulses and probing at 400 nm, nondegenerate two-photon absorption (N-2PA) happens exclusively, and the measured curves only show instantaneous features without relaxation tails. The N-2PA coefficient was derived explicitly as 7.52 cm/GW. Additionally, when the wavelengths of the pump and probe beams are swapped, extra information about the relaxation time of the hot electrons excited in the conduction band is obtained. The combined results above are helpful for evaluating the characteristics of an optical switches based on ZnS or other materials with respect to its nonlinear optical dynamic aspect.

36 MATERIALS SCIENCE↗