Water structure at hematite-water interfaces

The atomic-level structure of water at mineral surfaces is an important controlling factor in interfacial reactions such as foreign ion incorporation, crystal growth and dissolution, and redox reactions. Molecular dynamics simulations with four different models based on interatomic potentials have been carried out to determine the atomic-level structure of three hematite-water interfaces. In addition, for each of the three surfaces, different terminations or protonation schemes were considered. The availability of surface X-ray scattering data for the surfaces considered here allowed for an extensive comparison with experimental data. Qualitatively, with the exception of one termination with one model, all models predict the correct arrangement of water molecules at the interface. Quantitatively, the agreement with experimental positions, distances, and layer occupancies is good to excellent, especially given the range of values reported in published experimental studies. Therefore, this study provides further evidence that interatomic potential models can be used to reliably predict the structure of mineral-water interfaces. In addition, molecular simulations are a valuable source of information to complement surface X-ray scattering experiments owing to their ability to directly determine the position of hydrogen atoms and to yield three-dimensional predicted structures at no added cost, as demonstrated in this work. Indeed, the molecular dynamics trajectories were analyzed to determine the surface structural controls on the interfacial water structure. Each of the three surface functional groups present at the surfaces considered in this work, namely, triply-coordinated oxo, doubly-coordinated hydroxo, and singly-coordinated aquo groups, was found to form similar hydrogen bond configurations with adsorbed water molecules at all surfaces. Oxo groups accept long-lasting and linear hydrogen bonds from adsorbed water molecules; hydroxo groups can form hydrogen bonds with other surface functional groups as well as with adsorbed water molecules; and aquo groups normally only donate hydrogen bonds to other surface groups or adsorbed water molecules. Additionally, the majority of adsorbed water molecules were found to adopt multiple configurations and orientations. This information was used to evaluate three-dimensional structural models of the interfaces, which were previously derived experimentally from one-dimensional electron density profiles and steric considerations.     

Evolutionary unification in composite active galactic nuclei

In this paper, we present an evolutionary unification scenario, involving supermassive black holes (SMBHs) and starbursts (SBs) with outflow (OF), that seems capable of explaining most of the observational properties (of at least part) of active galactic nuclei (AGN).
The scenario includes a nuclear/circumnuclear SB closely associated with the AGN where the narrow-line region (NLR), broad-line region (BLR) and broad absorption line (BAL) region are produced in part by the OF process with shells and in compact supernova remnants (cSNRs).
The OF process in BAL quasi-stellar objects (QSOs) with extreme infrared (IR) and Fe  ii emission is studied. In addition, the Fe  ii problem regarding the BLR of AGN is analysed. The correlations between the BAL, IR emission, Fe  ii intensity and the intrinsic properties of the AGN are not clearly understood. We suggest here that the behaviour of the BAL, IR and Fe  ii emission in AGN can be understood within an evolutionary and composite model for AGN.
In our model, strong BAL systems and Fe  ii emission are present (and intense) in young IR objects. Parameters like the BALs, IR emission, Fe  ii /Hβ intensity ratio, Fe  ii equivalent width (EW), broad-line width, [O  iii ]λ5007-Å intensity and width, NLR size, X-ray spectral slope in radio quiet (RQ) AGN plus lobe separation, and lobe to core intensity ratio in radio loud (RL) AGN are proposed to be fundamentally time-dependent variables inside time-scales of the order of 10⁸ yr. Orientation/obscuration effects take the role of a second parameter providing the segregation between Seyfert 1/Seyfert 2 galaxies (Sy1/Sy2) and broad-/narrow-line radio galaxies (BLRG/NLRG).     

Photometric correction and in-flight calibration of Chang’ E-1 Interference Imaging Spectrometer (IIM) data

The main objective of this study is to develop a new photometric correction that is suitable for global Chang’ E-1 (CE-1) Interference Imaging Spectrometer (IIM) data. We considered two improvements in the accuracy of the photometric correction: (1) classifying the whole Moon’s surface into four classes (very bright rays, mature highlands, low FeO basalts, and high FeO basalts) based on the FeO contents; (2) decoupling the combined effects of the solar photometry and the detector responsivity along the cross-track. The results showed that our decoupling method could correct the non-uniformity of detector response but retain the cross-track photometry. Based on these in-flight calibrated data, spectrally continuous photometric functions of the four classes were obtained. By eliminating the contamination from highlands ejecta and low FeO basalts, the opposition surge of the high FeO maria was evident for the first time. The amplitude and width of the opposition surge presents wavelength dependence, which suggests that shadow hiding is the mechanism responsible for the opposition surge. A global lunar reflectance map whose boundaries between adjacent orbits are invisible was generated using the new four-type photometric functions. The quality of the global mosaic and the consistency of the reflectance spectra of the same area obtained in different orbits indicate the effectiveness of our photometric correction method. Although our method was specifically applied to the IIM data, the photometric correction method and the parameter values derived in this study is expected to be suitable for other optical instruments.     

Conditional Simulation of Complex Geological Structures Using Multiple-Point Statistics

In many earth sciences applications, the geological objects or structures to be reproduced are curvilinear, e.g., sand channels in a clastic reservoir. Their modeling requires multiple-point statistics involving jointly three or more points at a time, much beyond the traditional two-point variogram statistics. Actual data from the field being modeled, particularly if it is subsurface, are rarely enough to allow inference of such multiple-point statistics. The approach proposed in this paper consists of borrowing the required multiple-point statistics from training images depicting the expected patterns of geological heterogeneities. Several training images can be used, reflecting different scales of variability and styles of heterogeneities. The multiple-point statistics inferred from these training image(s) are exported to the geostatistical numerical model where they are anchored to the actual data, both hard and soft, in a sequential simulation mode. The algorithm and code developed are tested for the simulation of a fluvial hydrocarbon reservoir with meandering channels. The methodology proposed appears to be simple (multiple-point statistics are scanned directly from training images), general (any type of random geometry can be considered), and fast enough to handle large 3D simulation grids.     

Geochemistry of Adakites from the Philippines: Constraints on Their Origins

Abstract. We have identified in the Philippine Archipelago 230 samples of Late Miocene to Quaternary intermediate and evolved magmatic rocks or glasses, the compositions of which plot within the adakitic field defined by Defant and Drum-mond (1990) using Sr/Y ratios versus Y contents. These rocks belong to four different subductions, along the Manila Trench (Batan, Northern Luzon, Central Luzon), the Negros and Sulu Trenches (Negros and Western Mindano), the Cotobato Trench (Southern Mindanao) and the Philippine Trench (Eastern Mindanao). Lavas from Central Mindanao overlie the deep remnants of the Molucca Sea Plate, and were emplaced in a post-collision setting.
All these samples show a significant depletion in Y and HREE with respect to their "normal" calc-alkaline equivalents, suggesting that garnet was either a residual phase during partial melting or a fractionating mineral during differentiation or assimilation coupled with fractional crystallisation (AFC). However, only 19 samples out of our set (i.e., 8 %) display very high Sr/Y ratios (100–250). Our preferred model for the genesis of these "typical adakites" is ca. 20 % partial melting of subducted altered oceanic metabasalts converted to eclogite. This melting process could have been triggered by water from the underlying serpentinites. Most of the samples, termed "intermediate adakites", display major and trace element chemical features intermediate between those of the former group and those of normal calc-alkaline lavas. We show that magma mixing between slab-derived adakitic magmas and mafic mantle-derived melts accounts for most of the trends linking typical and intermediate adakites, although an additional contribution of mantle is required in some cases.     

Ultraprecise age and formation temperature of the Australasian tektites constrained by 40Ar/39Ar analyses

The Australasian tektites are quench melt glass ejecta particles distributed over the Asian, Australian, and Antarctic regions, the source crater of which is currently elusive. New ⁴⁰Ar/³⁹Ar age data from four tektites: one each from Thailand, China, Vietnam, and Australia measured using three different instruments from two different laboratories and combined with published ⁴⁰Ar/³⁹Ar data yield a weighted mean age of 788.1 ± 2.8 ka (±3.0 ka, including all sources of uncertainties) (P = 0.54). This age is five times more precise compared to previous results thanks, in part, to the multicollection capabilities of the ARGUS VI noble gas mass spectrometer, which allows an improvement of almost fourfold on a single plateau age measurement. Diffusion experiments on tektites combined with synthetic age spectra and Monte Carlo diffusion models suggest that the minimum temperature of formation of the Thai tektite is between 2350 °C and 3950 °C, hence a strict minimum value of 2350 °C.     

Detecting co-seismic displacements in glaciated regions: An example from the great November 2002 Denali earthquake using SPOT horizontal offsets

We use SPOT image pairs to determine horizontal offsets associated with the Mw 7.9 November 2002 Denali earthquake in the vicinity of Slate Creek, AK. Field measurements and aerial photographs are used to further characterize the geometry of the surface rupture. Aerial photographs show that shear localization occurs where the rupture trace is linear, and distributed off-fault deformation is common at fault bends and step-overs, or at geologic contacts between rock, glacial sediments, and ice. The displacement field is generated using a sub-pixel cross correlation technique between SPOT images taken before and after the earthquake. We identify the effects of glacier motion in order to isolate the tectonic displacements associated with the Denali earthquake. The resulting horizontal displacement field shows an along-strike variation in dextral shear, with a maximum of approximately 7.5 m in the east near 144° 52′W, which decreases to about 5 m to the west near 145° 45′W. If the November 2002 earthquake represents the long-term behavior of the Denali fault, it implies a westward decrease in the long-term dextral slip rate. A possible mechanism to accommodate the westward decreasing slip on the Denali fault is to transfer fault slip to adjacent east-trending contractional structures in the western region of the central Alaskan Range.