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Measuring Long-Range 13 C– 13 C Correlations on a Surface under Natural Abundance Using Dynamic Nuclear Polarization-Enhanced Solid-State Nuclear Magnetic Resonance [Measuring Long Range 13 C– 13 C Correlations on Surface under Natural Abundance Using DNP-enhanced Solid-state NMR]
Here, we report that spatial (<1 nm) proximity between different molecules in solid bulk materials and, for the first time, different moieties on the surface of a catalyst, can be established without isotope enrichment by means of homonuclear CHHC solid-state nuclear magnetic resonance experiment. This 13 C– 13 C correlation measurement, which hitherto was not possible for natural-abundance solids, was enabled by the use of dynamic nuclear polarization. Importantly, it allows the study of long-range correlations in a variety of materials with high resolution.
Endogenous Dynamic Nuclear Polarization for Natural Abundance 17O and Lithium NMR in the Bulk of Inorganic Solids
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Oil & Natural Gas Technology A new approach to understanding the occurrence and volume of natural gas hydrate in the northern Gulf of Mexico using petroleum industry well logs
The northern Gulf of Mexico has been the target for the petroleum industry for exploration of conventional energy resource for decades. We have used the rich existing petroleum industry well logs to find the occurrences of natural gas hydrate in the northern Gulf of Mexico. We have identified 798 wells with well log data within the gas hydrate stability zone. Out of those 798 wells, we have found evidence of gas hydrate in well logs in 124 wells (15% of wells). We have built a dataset of gas hydrate providing information such as location, interval of hydrate occurrence (if any) and the overall quality of probable gas hydrate. Our dataset provides a wide, new perspective on the overall distribution of gas hydrate in the northern Gulf of Mexico and will be the key to future gas hydrate research and prospecting in the area.
Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study
A combination of density functional theory and experimental measurements via ultraviolet and X-ray photoelectron spectroscopies is used to explore the nature of the interface between the stoichiometric molybdenum trioxide (MoO3) or its under-stoichiometric counterpart with oxygen vacancies, and an organic hole-transport layer represented by 4,4'-N,N'-dicarbazole-biphenyl (CBP). Upon adsorption of CBP, special attention is paid to i) the appearance of gap states and the reduction of the molybdenum oxide surface, and ii) the evolution of the work function. Very good agreement is found between theory and experiment. The near alignment of the CBP highest occupied molecular orbital with the Fermi level and the conduction band edge of molybdenum oxide points to facile hole collection or injection.
Natural transition orbitals for complex two-component excited state calculations
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Experimental Investigation and Computational Fluid Dynamics Simulation of a Novel Flash Ironmaking Process Based on Partial Combustion of Natural Gas in a Reactor
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Quality assurance of temporal variability of natural decay chain and neutron induced background for low-level NORM analysis
In this study, twenty-one high purity germanium (HPGe) background spectra were collected over 2 years at Los Alamos National Laboratory. A quality assurance methodology was developed to monitor spectral background levels from thermal and fast neutron flux levels and naturally occurring radioactive material decay series radionuclides. 238 U decay products above 222 Rn demonstrated minimal temporal variability beyond that expected from counting statistics. 238 U and 232 Th progeny below Rn gas displayed at most twice the expected variability. Further, an analysis of the 139 keV 74 Ge(n, γ) and 691 keV 72 Ge(n, n') spectral features demonstrated temporal stability for both thermal and fast neutron fluxes.
Sorption-enhanced synthetic natural gas (SNG) production from syngas: A novel process combining CO methanation, water-gas shift, and CO2 capture
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Large-scale optimal control of interconnected natural gas and electrical transmission systems
We present a detailed optimal control model that captures spatiotemporal interactions between gas and electric transmission networks. We use the model to study flexibility and economic opportunities provided by coordination. A large-scale case study in the Illinois system reveals that coordination can enable the delivery of significantly larger amounts of natural gas to the power grid. In particular, under a coordinated setting, gas-fired generators act as distributed demand response resources that can be controlled by the gas pipeline operator. This enables more efficient control of pressures and flows in space and time and overcomes delivery bottlenecks. We demonstrate that the additional flexibility not only can benefit the gas operator but can also lead to more efficient power grid operations and results in increased revenue for gas-fired power plants. We also use the optimal control model to analyze computational issues arising in these complex models. We demonstrate that the interconnected Illinois system with full physical resolution gives rise to a highly nonlinear optimal control problem with 4400 differential and algebraic equations and 1040 controls that can be solved with a state-of-the-art sparse optimization solver. (C) 2016 Elsevier Ltd. All rights reserved.
Comparison of the Kinetic Rate Law Parameters for the Dissolution of Natural and Synthetic Autunite in the Presence of Aqueous Bicarbonate Ions
Bicarbonate is one of the most significant components within the uranium geochemical cycle. In aqueous solutions, bicarbonate forms strong complexes with uranium. As such, aqueous bicarbonate may significantly increase the rate of uranium release from uranium minerals. Quantifying the relationship of aqueous bicarbonate concentration to the rate of uranium release during dissolution is critical to understanding the long-term fate of uranium within the environment. Single-pass flow-through (SPTF) experiments were conducted to estimate the rate of uranium release from Na meta-autunite as a function of bicarbonate (0.0005-0.003 M) under the pH range of 6-11 and a temperature range of 5-60oC. Consistent with the results of previous investigation, the rate of uranium release exhibited minimal dependency on temperature; but were strongly dependent on pH. Increasing aqueous bicarbonate concentrations afforded comparable increases in the rate of release of uranium. Most notably under low pH conditions the aqueous bicarbonate resulted in up to 370 fold increases in the rate of uranium release in relative to the rate of uranium release in the absence of bicarbonate. However, the effect of aqueous bicarbonate on the release of uranium was significantly less under higher pH conditions. It is postulated that at high pH values, surface sites are saturated with carbonate, thus the addition of more bicarbonate would have less effect on uranium release.
Spinel-olivine-pryoxene equilibrium iron isotopic fractionation and applications to natural peridotites
Eight spinel-group minerals were synthesized by a flux-growth method producing spinels with varying composition and Fe3+/Fe-tot ratios. The mean force constants of iron bonds in these minerals were determined by synchrotron nuclear resonant inelastic X-ray scattering (NRIXS) in order to determine the reduced isotopic partition function ratios (beta-factors) of these spinels. The mean force constants are strongly dependent on the Fe3+/Fe-tot of the spinel but are independent, or weakly dependent on other structural and compositional parameters. From our spectroscopic data, it is found that a single redox-dependent calibration line accounts for the effects of Fe3+/Fe-tot on the beta-factors of spinels. This calibration successfully describes the equilibrium Fe isotopes fractionation factors between spinels and silicates (olivine and pyroxenes). Our predictions are in excellent agreement with independent determinations for the equilibrium Fe isotopic fractionations for the magnetite- fayalite and the magnetite-hedenbergite couples. Our calibration applies to the entire range of Fe3+/Fe-tot ratios found in natural spinels and provides a basis for interpreting iron isotopic variations documented in mantle peridotites. Except for a few exceptions, most of the samples measured so far are in isotopic disequilibrium, reflecting metasomatism and partial melting processes.
The natural armors of fish: A comparison of the lamination pattern and structure of scales
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Controls of nature: Secondary, tertiary, and quaternary structure of the enamel protein amelogenin in solution and on hydroxyapatite
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