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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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Ultra-rapid rates of water splitting for biohydrogen gas production through in vitro artificial enzymatic pathways
Ultra-rapid biohydrogen production from water splitting energized by a natural energy storage compound starch with an artificial enzymatic biosystem.
A generalized van der Waals model for light gas adsorption prediction in IRMOFs
A generalized van der Waals model for predicting the adsorption isotherms in IRMOFs by defining different attractive regions.
Self-supported branched poly(ethyleneimine) materials for CO 2 adsorption from simulated flue gas
A family of self-supported, cross-linked PEI materials is demonstrated as promising CO 2 adsorbents, displaying (i) good CO 2 capacity (ii) rapid uptake kinetics, and (iii) good stability relative to conventional supported amine adsorbents.
Assessing the viability of K-Mo2C for reverse water-gas shift scale-up: molecular to laboratory to pilot scale
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Modulation doping to control the high-density electron gas at a polar/non-polar oxide interface
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van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals density functional (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate and robust functionals. A very recent functional within this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out in its attempt to use an exchange energy derived from the same plasmon-based theory from which the nonlocal correlation energy was derived. Encouraged by its good performance for solids, layered materials, and aromatic molecules, we apply it to several systems that are characterized by competing interactions. These include the ferroelectric response in PbTiO{sub 3}, the adsorption of small molecules within metal-organic frameworks, the graphite/diamond phase transition, and the adsorption of an aromatic-molecule on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well suited to tackle these challenging systems. In addition to being a competitive density functional for sparse matter, the vdW-DF-cx construction presents a more robust general-purpose functional that could be applied to a range of materials problems with a variety of competing interactions.
Composite thermochemistry of gas phase U(VI)-containing molecules
Reaction energies have been calculated for a series of reactions involving UF{sub 6}, UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2} using coupled cluster singles and doubles with perturbative triples, CCSD(T), with a series of correlation consistent basis sets, including newly developed pseudopotential (PP)- and all-electron (AE) Douglas-Kroll-Hess-based sets for the U atom. The energies were calculated using a Feller-Peterson-Dixon composite approach in which CCSD(T) complete basis set (CBS) limits were combined with a series of additive contributions for spin-orbit coupling, outer-core correlation, and quantum electrodynamics effects. The calculated reaction enthalpies (both PP and AE) were combined with the accurately known heat of formation of UF{sub 6} to determine the enthalpies of formation of UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2}. The contribution to the reaction enthalpies due to correlation of the 5s5p5d electrons of U was observed to be very slowly convergent with basis set and at the CBS limit their impact on the final enthalpies was on the order of 1 kcal/mol or less. For these closed shell molecules, spin-orbit effects contributed about 1 kcal/mol to the final enthalpies. Interestingly, the PP and AE approaches yielded quite different spin-orbit contributions (similar magnitude but opposite in sign), but the total scalar plus spin-orbit results from the two approaches agreed to within ∼1 kcal/mol of each other. The final composite heat of formation for UO{sub 2}F{sub 2} was in excellent agreement with experiment, while the two results obtained for UO{sub 3} were just outside the ±2.4 kcal/mol error bars of the currently recommended experimental value. An improved enthalpy of formation (298 K) for UO{sub 2}(OH){sub 2} is predicted from this work to be −288.7 ± 3 kcal/mol, compared to the currently accepted experimental value of −292.7 ± 6 kcal/mol.
Early-time radiation flux symmetry optimization and its effect on gas-filled hohlraum ignition targets on the National Ignition Facility
Achieving ignition on the National Ignition Facility (NIF) is tied to our ability to control and minimize deviations from sphericity of the capsule implosion. Low-mode asymmetries of the hot spot result from the combined effect of radiation drive asymmetries throughout the laser pulse and initial roughness on the capsule surface. In this paper, we report on simulations and experiments designed to assess, measure, and correct the drive asymmetries produced by the early-time (≈first 2 ns or “picket”) period of the laser pulse. The drive asymmetry during the picket is commonly thought to introduce distortions in the hot-spot shape at ignition time. However, a more subtle effect not previously considered is that it also leads to an asymmetry in shock velocity and timing, thereby increasing the fuel adiabat and reducing the margin for ignition. It is shown via hydrodynamic simulations that minimizing this effect requires that the early-time asymmetry be kept below 7.5% in the second Legendre mode (P{sub 2}), thus keeping the loss of performance margin below ≈10% for a layered implosion. Asymmetries during the picket of the laser pulse are measured using the instantaneous self-emission of a high-Z re-emission sphere in place of an ignition capsule in a hohlraum with large azimuthal diagnostic windows. Three dimensional simulations using the code HYDRA (to capture the effect of non-azimuthal hohlraum features) coupled to a cross-beam energy transfer model [Michel et al., Phys. Plasmas 17, 056305 (2010)] are used to establish the surrogacy of the re-emit target and to assess the early-time drive symmetry. Calculations using this model exhibit the same sensitivity to variations in the relative input powers between the different cones of NIF beams as measured for the “Rev5” CH target [Haan et al., Phys Plasmas 18, 051001 (2011)] and reported by Dewald et al. [Phys. Rev. Lett. 111, 235001 (2013)]. The same methodology applied to recently improved implosions using different hohlraum geometries and picket powers show good agreement with experimental data.
Electron temperature measurements inside the ablating plasma of gas-filled hohlraums at the National Ignition Facility
The first measurement of the electron temperature (T{sub e}) inside a National Ignition Facility hohlraum is obtained using temporally resolved K-shell X-ray spectroscopy of a mid-Z tracer dot. Both isoelectronic- and interstage-line ratios are used to calculate the local T{sub e} via the collisional–radiative atomic physics code SCRAM [Hansen et al., High Energy Density Phys 3, 109 (2007)]. The trajectory of the mid-Z dot as it is ablated from the capsule surface and moves toward the laser entrance hole (LEH) is measured using side-on x-ray imaging, characterizing the plasma flow of the ablating capsule. Data show that the measured dot location is farther away from the LEH in comparison to the radiation-hydrodynamics simulation prediction using HYDRA [Marinak et al., Phys. Plasmas 3, 2070 (1996)]. To account for this discrepancy, the predicted simulation T{sub e} is evaluated at the measured dot trajectory. The peak T{sub e}, measured to be 4.2 keV ± 0.2 keV, is ∼0.5 keV hotter than the simulation prediction.
Pressure Separation and Gas Flows in a Prototype Vacuum Pumped Solar Thermochemical Reactor.
Abstract not provided.
Examining astrophysical gas cloud collapse using an optical depth-scaled, x-ray-irradiated, carbon-foam sphere
When stellar radiation interacts with a molecular cloud, the cloud's fate depends on the strength of the incident radiation and the radiation's mean-free-path within the cloud [F. Bertoldi, Astrophys. J. 346, 735–755 (1989)]. Under the right conditions, the radiation compresses the cloud and a star formation may occur. Where and when the stellar formation occurs in the cloud's collapse are open questions. Direct observation of the complete star–cloud lifecycle is nearly impossible due to the immense timescales and distances over which the interaction occurs. Laboratory astrophysics offers a way to investigate such a system by scaling the important astrophysical parameters to the laboratory. This work describes laboratory experiments to study the radiation-driven implosion of clouds, using x rays from a laser-irradiated, thin, gold foil as a surrogate star and a carbon-foam sphere as a surrogate cloud. An optically thick system, theoretically corresponding to a star-forming regime, was selected by choice of the foam density. Gold foil and sphere motions were imaged by x-ray radiography. Radiographic images show the formation of an interface between rarefied gold and carbon plasmas, a shock moving into the sphere, and a blunting of the initial sphere's shape. Measurements show that the shock moved linearly around 64 μm/ns into the sphere, and the gold–carbon interface formed by 2 ns at the sphere edge remained stationary. The deformation of the sphere was driven by the incident radiation and not by mechanical pressures applied by gold plasma. The blunting of the sphere was likely due to the geometric reduction of flux near the sphere's poles. Higher x-ray flux near the sphere's equator caused high compression and a faster shock, which flattened the sphere. We will discuss the results and implications of our observations.
Constraints on the magnitude and rate of CO2 dissolution at Bravo Dome natural gas field
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Spin precession and spin waves in a chiral electron gas: Beyond Larmor's theorem
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Spin-orbital entangled two-dimensional electron gas at the LaAlO 3 / Sr 2 IrO 4 interface
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