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Combining an atomistic many-body potential with a classical spin Hamiltonian parameterized by first principles calculations, molecular-spin dynamics computer simulations were performed to investigate phonon-magnon interactions in body centered cubic iron. Results obtained for spin-spin and density-density dynamic structure factors show that noticeable softening and damping of magnon modes occur due to the presence of lattice vibrations. Furthermore, as a result of the phonon-magnon coupling, additional longitudinal spin wave excitations are observed, with the same frequencies as the longitudinal phonon modes.
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In this work, the novel concept of a combined membrane-adsorptive reactor sequence (MRAR) is developed and implemented in an Integrated Gasification Combined Cycle (IGCC) plant. This novel MR-AR IGCC plant is subsequently analyzed from an economic viewpoint through a techno-economic analysis (TEA) of the proposed plant. This novel design can achieve over 90% carbon capture without the use of a Dual-Stage Selexol unit. The resultant intensified design is more efficient from both an economic and power production perspective than the traditional IGCC plants with pre-combustion Carbon-Capture Storage (CCS) technology. The COMSOL software package is utilized to simulate the MR-AR sequence proposed in this work, and the UNISIM software (HoneywellTM) is used to create an intensified process flowsheet of the proposed MR-AR IGCC plant, which is subsequently heat-integrated. The TEA developed for the MR-AR IGCC power plant will be used to identify the extent of process intensification the proposed design has over the traditional IGCC plants with pre-combustion CCS. Furthermore, the results demonstrate a reduction in both the cost-of-electricity (COE) and in the capital cost of the proposed design over the baseline case.
Grain size is an important factor in controlling the swelling behavior in irradiated U-Mo dispersion fuels. Increasing the grain size in U-Mo fuel particles by heat treatment is believed to delay the fuel swelling at high fission density. In this work, a multiscale simulation approach combining first-principles calculation and phase field modeling is used to investigate the grain growth behavior in U-7Mo alloy. The density functional theory based first-principles calculations were used to predict the material properties of U-7Mo alloy. The obtained grain boundary energies were then adopted as an input parameter for mesoscale phase field simulations. The effects of annealing temperature, annealing time and initial grain structures of fuel particles on the grain growth in U-7Mo alloy were examined. The predicted grain growth rate was compared well with the empirical correlation derived from experiments.
Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.
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Here, we present maps of the Large and Small Magellanic Clouds from combined South Pole Telescope (SPT) and Planck data. Both instruments are designed to make measurements of the cosmic microwave background but are sensitive to any source of millimeter-wave (mm-wave) emission. The Planck satellite observes in nine mm-wave bands, while the SPT data used in this work were taken with the three-band SPT-SZ camera. The SPT-SZ bands correspond closely to three of the nine Planck bands, namely those centered at 1.4, 2.1, and 3.0 mm. The angular resolution of the Planck data in these bands ranges from 5 to 10 arcmin, while the SPT resolution in these bands ranges from 1.0 to 1.7 arcmin. The combined maps take advantage of the high resolution of the SPT data and the long-timescale stability of the space-based Planck observations to deliver high signal-to-noise and robust brightness measurements on scales from the size of the maps down to ~1 arcmin. In each of the three bands, we first calibrate and color-correct the SPT data to match the Planck data, then we use noise estimates from each instrument and knowledge of each instrument's beam, or point-spread function, to make the inverse-variance-weighted combination of the two instruments' data as a function of angular scale. Furthermore, we create maps assuming a range of underlying emission spectra (for the color correction) and at a range of final resolutions. We perform several consistency tests on the combined maps and estimate the expected noise in measurements of features in the maps. Finally, we compare the maps of the Large Magellanic Cloud (LMC) from this work to maps from the Herschel HERITAGE survey, finding general consistency between the datasets. Furthermore, the broad wavelength coverage provides evidence of different emission mechanisms at work in different environments in the LMC.
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The wakefield generated in a plasma by incoherently combining a large number of low energy laser pulses (i.e., without constraining the pulse phases) is studied analytically and by means of fully self-consistent particle-in-cell simulations. The structure of the wakefield has been characterized and its amplitude compared with the amplitude of the wake generated by a single (coherent) laser pulse. We show that, in spite of the incoherent nature of the wakefield within the volume occupied by the laser pulses, behind this region, the structure of the wakefield can be regular with an amplitude comparable or equal to that obtained from a single pulse with the same energy. Wake generation requires that the incoherent structures in the laser energy density produced by the combined pulses exist on a time scale short compared to the plasma period. Incoherent combination of multiple laser pulses may enable a technologically simpler path to high-repetition rate, high-average power laser-plasma accelerators, and associated applications.
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Systematic flow-through column experiments were conducted using sediments and ground water collected from different subsurface localities at the U.S. Department of Energy's Integrated Field Research Challenge site in Rifle, Colorado. The principal purpose of this study is to gain a better understanding of the interactive effects of groundwater geochemistry, sediment mineralogy, and indigenous bacterial community structures on the efficacy of uranium removal from the groundwater with/without acetate amendment. Overall, we find that the subtle variations in the sediments' mineralogy, particle size, redox conditions, as well as contents of metal(loid) co-contaminants showed a pronounced effect on the associated bacterial population and composition, which mainly determines the system's performance with respect to uranium removal. Positive relationship was identified between the abundance of dissimilatory sulfate-reduction genes (i.e., drsA), markers of sulfatereducing bacteria, and the sediments' propensity to sequester aqueous uranium. In contrast, no obvious connections were observed between the abundance of common iron-reducing bacteria, e.g., Geobacter spp., and the sediments' ability to sequester uranium. In the sediments with low bacterial biomass and the absence of sulfate-reducing conditions, abiotic adsorption onto mineral surfaces such as phyllosilicates likely played a relatively major role in the attenuation of aqueous uranium; however, in these scenarios, acetate amendment induced detectable rebounds in the effluent uranium concentrations. The results of this study suggest that reductive immobilization of uranium can be achieved under predominantly sulfate-reducing conditions, and provide insight into the integrated roles of various biogeochemical components in long-term uranium sequestration.
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