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.     

Mesoscale circulation along the Sakhalin Island eastern coast

The seasonal and interannual variability of mesoscale circulation along the eastern coast of the Sakhalin Island in the Okhotsk Sea is investigated using the AVISO velocity field and oceanographic data for the period from 1993 to 2016. It is found that mesoscale cyclones with the horizontal dimension of about 100 km occur there predominantly during summer, whereas anticyclones occur predominantly during fall and winter. The cyclones are generated due to a coastal upwelling forced by northward winds and the positive wind stress curl along the Sakhalin coast. The anticyclones are formed due to an inflow of low-salinity Amur River waters from the Sakhalin Gulf intensified by southward winds and the negative wind stress curl in the cold season. The mesoscale cyclones support the high biological productivity at the eastern Sakhalin shelf in July– August.     

Kara-Bogaz-Gol Bay: Physical and Chemical Evolution

Kara-Bogaz-Gol Bay is a large (around 18,000 km²) and shallow (few meters deep) lagoon located east of the Caspian Sea. Its water surface was several meters to several dozens cm lower than in the Caspian Sea, so water flows from the Caspian Sea through a narrow strait into the bay, where it evaporates. Kara-Bogaz-Gol Bay is one of the saltiest bodies of water in the world; its water salinity amounts to 270–300 g/l. Different kinds of salts available in this natural evaporative basin has been used commercially since at least the 1920s. In March 1980, in order to decelerate a continuous fall of the Caspian Sea level, which in 1977 was the lowest over the last 400 years (?29 m), the Kara-Bogaz-Gol Strait was dammed. In response to this human intervention, the bay had already dried up completely by November 1983. In 1992, the dam was destroyed, and Kara-Bogaz-Gol Bay had been filling up with the Caspian Sea water at a rate of about 1.7 m/year up to 1996 as observed by the TOPEX/Poseidon satellite altimetry mission. Since then, Kara-Bogaz-Gol Bay level evolution with characteristic seasonal and interannual oscillations has been similar to that of the Caspian Sea. Physical and chemical evolution of the bay in the twentieth and twenty-first centuries is traced in detail in the paper.     

Relaxation time distribution from time domain induced polarization measurements

We propose an algorithm for inverting time domain induced polarization data to a relaxation time distribution. The algorithm is based on the (Tikhonov) regularized solution of the 1^st kind Fredholm integral equation. We test the algorithm on synthetic data, and show its robustness for a noise level, typical of laboratory time domain measurements. We also show that, for the inversion purpose, the time domain data must be obtained with the different current wavelengths. We then test the algorithm on the experimental data recently obtained on brine-saturated medium-grained quartz sand (average grain diameter of 4 × 10⁻⁴ m), and on sand mixtures. For the medium-grained sand, relaxation time distribution contains a main peak at 25 s. Different amounts (3%, 8% and 12%) of fine-grained quartz sand (average grain diameter of 1.12 × 10⁻⁴ m) were added to the medium-grained quartz sand. For the sand mixture, an additional peak is observed in the relaxation time distributions, in the time range from 1.0 to 2.5 s. The magnitude of the second peak increases with the increase of the fine-grained sand content. Therefore, the experimental data show that peaks in the relaxation time distributions are related to the grain size. On the basis of the known peak location, and of the known grain size value, we obtained the values of the diffusion coefficient, which were found to be of the same order of magnitude as those in the bulk solution.     

3 Ma以来轨道尺度东亚冬季风演化的模拟研究

轨道尺度东亚冬季风变率对认识第四纪东亚环境演化和北半球冰盖演化具有重要的作用。文章利用德国波茨坦气候影响研究所的中等复杂程度地球系统模式(CLIMBER-2)对过去3 Ma气候和环境的模拟结果,探讨了轨道尺度东亚冬季风演化特征及其变化机制。采用两种指数反映东亚冬季风强度,分别指示中纬度西风强度(EAWMU)和东亚北风强度(EAWMV)。CLIMBER-2较好地模拟出了3 Ma以来地球冰期-间冰期旋回特征,以及第四纪以来全球变冷趋势。东亚冬季风在过去3 Ma以来呈现逐渐增强的趋势,EAWMV和EAWMU分别在约2.6 Ma和约1.5 Ma突然增强。EAWMV(EAWMU)在约2.2 Ma(约1.5 Ma)之前主要以20 ka岁差周期为主导,约2.2~1.0 Ma(约1.5~1.0 Ma)的转型期以41 ka倾角周期和20 ka岁差周期为主导,约1.0 Ma之后则均出现100 ka、41 ka和20 ka这3个轨道周期特征,并以100 ka偏心率周期为主导。在约2.2 Ma(约1.5 Ma)之前,EAWMV(EAWMU)主要受控于太阳辐射的直接强迫作用,北半球冰盖的作用相对较弱,在此之后北半球冰盖起主导作用,太阳辐射的直接强迫作用相对较弱。因此,第四纪东亚冬季风与北半球冰盖存在复杂的耦合关系,当冰盖规模较小时,它们的关系很弱;反之,当冰盖规模较大时,它们的联系加强。

     

Spectroscopic and photometric observations of symbiotic nova PU Vul during 2009–2016

A new set of low-resolution spectral and UBVJHKL-photometric observations of the symbiotic nova PU Vul is presented. The binary has been evolving after its symbiotic nova outburst in 1977 and now it is in the nebular stage. It is found that the third orbital cycle(after 1977) was characterized by great changes in associated light curves. Now, PU Vul exhibits a sine-wave shape in all the light curves(with an amplitude in the U band of about 0.7 mag), which is typical for symbiotic stars in the quiescent state. Brightness variability due to pulsations of the cool component is now clearly visible in the VRI light curves. The amplitude of the pulsations increases from 0.5 mag in the V band to 0.8 mag in the I band. These two types of variability, as well as a very slow change in the physical parameters of the hot component due to evolution after the outburst of 1977, influence the spectral energy distribution(SED)of the system. The variability of emission lines is highly complex. Only hydrogen line fluxes vary with orbital phase. An important feature of the third orbital cycle is the first emergence of the OVI, 6828  Raman scattering line. We determine the temperature of the hot component by means of the Zanstra method applied to the He II, 4686  line. Our estimate is about 150 000 K for the spectrum obtained near orbital maximum in 2014. The VO spectral index derived near pulsation minimum corresponds to M6 spectral class for the cool component of PU Vul.     

From Big to Little Rip in modified F(R,G) gravity

We discuss the cosmological reconstruction in modified Gauss-Bonnet (GB) gravity. It is demonstrated that the modified GB gravity may describe the most interesting features of late-time cosmology. We derive explicit form of effective phantom cosmological models ending by the finite-time future singularity (Big Rip) and without singularities in the future (Little Rip).     

Features of the long-term transformation of the Krasnodar reservoir,near the mouth of the Kuban River,Russia

The article considers the long-term(1941–2018) transformation of the Krasnodar valley reservoir, the largest in the North Caucasus. The main functions of the Krasnodar reservoir are irrigation of rice systems and flood protection of land in the Krasnodar reservoir region and the Republic of Adygea. According to topographic maps, Landsat satellite images(1974–2018) and field observations(2016–2018), four stages of transformation of the floodplain reservoir are identified. The selected stages are characterized by both natural causes(the transformation of the filling deltas into the extended deltas, etc.) and man-made causes(runoff diversions in the delta areas, etc.). The key factor of transformation is the formation of deltas of rivers flowing into the reservoir. Each of the selected stages, against the background of a gradual reduction in the area and volume of the reservoir, is characterized by the peculiarities of the formation of river deltas with the formation of genetically homogeneous sections of delta regions. During the period of operation of the reservoir, the delta of the main Kuban River moved up to 32.4 km and took away an area of 35.4 km~2 of the reservoir. During the formation of the deltas of the Kuban and Belaya rivers, a bridge was formed on the Krasnodar reservoir. The evolution of the delta regions led to the division of the reservoir into two autonomous reservoirs. The total area of the delta regions was 85.9 km~2 by 2018, i.e., 21% of the initial area of the reservoir. The transformation of the Krasnodar reservoir leads to a decrease in its regulated volume and gradual degradation.     

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.