Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study

Molecular dynamics computer simulations of the molecular structure, diffusive dynamics and hydration energetics of water adsorbed on (0 0 1) surfaces of brucite Mg(OH)₂, gibbsite Al(OH)₃, hydrotalcite Mg₂Al(OH)₆Cl · 2H₂O, muscovite KAl₂(Si₃Al)O₁₀(OH)₂, and talc Mg₃Si₄O₁₀(OH)₂ provide new insight into the relationships between the substrate structure and composition and the molecular-scale structure and properties of the interfacial water. For the three hydroxide phases studied here, the differences in the structural charge on the octahedral sheet, cation occupancies and distributions, and the orientations of OH groups all affect the surface water structure. The density profiles of water molecules perpendicular to the surface are very similar, due to the prevalent importance of H-bonding between the surface and the water and to their similar layered crystal structures. However, the predominant orientations of the surface water molecules and the detailed two-dimensional near-surface structure are quite different. The atomic density profiles and other structural characteristics of water at the two sheet silicate surfaces are very different, because the talc (0 0 1) surface is hydrophobic whereas the muscovite (0 0 1) surface is hydrophilic. At the hydrophilic and electrostatically neutral brucite and gibbsite (0 0 1) surfaces, both donating and accepting H-bonds from the H₂O molecules are important for the development of a continuous hydrogen bonding network across the interfacial region. For the hydrophilic but charged hydrotalcite and muscovite (0 0 1) surfaces, only accepting or donating H-bonds from the water molecules contribute to the formation of the H-bonding network at the negatively and positively charged interfaces, respectively. For the hydrophobic talc (0 0 1) surface, H-bonds between water molecules and the surface sites are very weak, and the H-bonds among H₂O molecules dominate the interfacial H-bonding network. For all the systems studied, the orientation of the interfacial water molecules in the first few layers is influenced by both the substrate surface charge and the ability by the surfaces to facilitate H-bond formation. The first layer of water molecules at all surfaces is well ordered in the xy plane (parallel to the surface) and the atomic density distributions reflect the substrate crystal structure. The enhanced ordering of water molecules at the interfaces indicates reduced orientational and translational entropy. In thin films, water molecules are more mobile parallel to the surface than perpendicular to it due to spatial constraints. At neutral, hydrophilic substrates, single-monolayer surface coverage stabilizes the adsorbed water molecules and results in a minimum of the surface hydration energy. In contrast, at the charged and hydrophilic muscovite surface, the hydration energy increases monotonically with increasing water coverage over the range of coverages studied. At the neutral and hydrophobic talc surface, the adsorption of H₂O is unfavorable at all surface coverages, and the hydration energy decreases monotonically with increasing coverage.     

The earth system model of intermediate complexity CLIMBER-3α. Part I: description and performance for present-day conditions

We herein present the CLIMBER-3α Earth System Model of Intermediate Complexity (EMIC), which has evolved from the CLIMBER-2 EMIC. The main difference with respect to CLIMBER-2 is its oceanic component, which has been replaced by a state-of-the-art ocean model, which includes an ocean general circulation model (GCM), a biogeochemistry module, and a state-of-the-art sea-ice model. Thus, CLIMBER-3α includes modules describing the atmosphere, land-surface scheme, terrestrial vegetation, ocean, sea ice, and ocean biogeochemistry. Owing to its relatively simple atmospheric component, it is approximately two orders of magnitude faster than coupled GCMs, allowing the performance of a much larger number of integrations and sensitivity studies as well as longer ones. At the same time its oceanic component confers on it a larger degree of realism compared to those EMICs which include simpler oceanic components. The coupling does not include heat or freshwater flux corrections. The comparison against the climatologies shows that CLIMBER-3α satisfactorily describes the large-scale characteristics of the atmosphere, ocean and sea ice on seasonal timescales. As a result of the tracer advection scheme employed, the ocean component satisfactorily simulates the large-scale oceanic circulation with very little numerical and explicit vertical diffusion. The model is thus suited for the study of the large-scale climate and large-scale ocean dynamics. We herein describe its performance for present-day boundary conditions. In a companion paper (Part II), the sensitivity of the model to variations in the external forcing, as well as the role of certain model parameterisations and internal parameters, will be analysed.     

Systematic Errors of High–Precision Photometric Catalogues

A very accurate imitation of Hipparcos and Tycho Hp, B _T, andV _T magnitudes was made using W, B, V, R magnitudes from the Tien Shan photometric catalogue. The calculated magnitudes were compared to the observed ones. It is shown that there are systematic differences between calculated and observed magnitudes. The systematic errors are supposed to be bound up with the sky scanning procedure on the Hipparcos satellite. Polynomials in powers of coordinates have been proposed to take into account the systematic errors. 6558 stars have been found to be appropriate high-precision photometric standards. This revised version was published online in July 2006 with corrections to the Cover Date.     

Intergranular diamonds derived from partial melting of crustal rocks at ultrahigh-pressure metamorphic conditions

By reporting for the first time intergranular diamond in quartz–feldspar (Qtz–Kfs) aggregates, the processes of metamorphic diamond formation have to be reconsidered. Based on their Kfs/Qtz ratio, the texture of these aggregates are proposed to result from ‘granitic’ melt with a calculated composition that corresponds well with that of experimental data for the pelitic system. Taking into account experiments on CO₂ solubility in silicate melt under ultrahigh‐pressure conditions, a granitic melt is further suggested to act as a crystallization medium as well as a transport medium for producing metamorphic diamond.     

History of the Cartography and Toponymy of the Valley of Geysers (Kronotsky Reserve,Kamchatka Peninsula,Russia): From Field Drawings to 3D Documents

The article describes the evolution of the cartography and toponymy of the second largest geyser field in the world – the Valley of Geysers in the Kronotsky Reserve (Kamchatka Peninsula, Russia), discovered in 1941. The toponymy evolved in close connection with the development of the cartographic base that passed through the three stages from the first manual drawings to large-scale maps and to 3D models of the territory. The number of geysers with personal names increased gradually from twelve to more than one hundred. The article presents examples of diagrams and maps as well as tables of thermal features with coordinates. All main sources of literature were analysed for the period of 1941–2017, and the article presents a comprehensive historiography on the investigated topic. The evolution of instruments for the measurement of geyser activity is also briefly overviewed with examples of data obtained using the different methods.     

A new climatology of the Okhotsk Sea derived from the FERHRI database

This paper introduces a new hydrographic climatology of the Okhotsk Sea; this climatology was constructed from the Far Eastern Regional Hydrometeorological Research Institute (FERHRI) database. The FERHRI database has a volume of data three to five times larger than the data used in previous studies because unpublished Russian observation data have been included in the FERHRI database. After removing erroneous data from the database by pertinent quality control methods, the climatology for 1/4°?×?1/4° grids is produced by applying objective analysis procedures. Features similar to those in previous studies are seen in the intermediate layers in the Okhotsk Sea, whereas our climatology provides values that fill in gaps in previous climatologies. It is obvious from the monthly climatologies that temperature and salinity distributions evolve in accordance with seasonal variations in the Eastern Sakhalin Current and inflow from the North Pacific. We also reconstructed climatologies for the winter mixed layer and dense shelf water from data obtained from the temperature minimum waters identified as the remnants of these two layers. Free access to the 1°?×?1° versions of all climatologies constructed in this study is available through the website.     

Outlier Problem in Evaluating Similarity Functions in the Stable Atmospheric Boundary Layer

The gradient-based similarity approach removes turbulent fluxes as governing parameters and replaces them with vertical gradients of mean wind speed and potential temperature. As a result, the gradient Richardson number, Ri, appears as a stability parameter instead of the Monin–Obukhov stability parameter z/L (L is the Obukhov length). The gradient-based scaling is more appropriate for moderate and very stable conditions when the gradients are large and their errors are relatively small whereas z/L becomes ambiguous in these conditions because turbulent fluxes are small. However, the gradient-based formulation is faced with a problem related to the influence of Ri outliers: outliers with high values of Ri can exist in conditions that are really near-neutral. These outliers are mapped into the very stable range in plots in which Ri is the independent variable and may lead to spurious dependencies for bin-averaged data (spurious bin-averaging). This effect is quite large for functions that are steep for the gradient-based scaling. The present study uses the Surface Heat Budget of the Arctic Ocean (SHEBA) data to examine the problem and proposes two methods, conditional analysis and independent binning, to limit the influence of outliers on bin-averaging. A disadvantage of the conditional analysis is associated with eliminating outliers based on criteria that could be considered as subjective. The independent bin-averaging method does not have this disadvantage, but the scatter of the bin-averaged points is higher than for the conditional analysis, rendering data analysis and interpretation difficult.     

Landslide investigations in Russia and the former USSR

Landslide hazard has always been a focus of research of scientific and industrial organizations in Russia, as well as the former Soviet Union . This research included a broad spectrum of studies of landslide processes based on monitoring data collected at specialized stations nationwide, as well as the data collected and analyzed by various government and academic research institutions. The current study summarizes a vast body of knowledge encompassing an inventory of landslide cases, overview of mechanisms of landslide development and monitoring and slope stability assessments. It presents a new mechanism-based landslide classification and proposes a practical method of increasing slope resistance. Partial findings have been previously presented in numerous publications. We believe these findings have a worldwide significance and can be applied in different regions of our planet.