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83.
Bijaya B. Karki Dipesh Bhattarai Mainak Mookherjee Lars Stixrude 《Physics and Chemistry of Minerals》2010,37(2):103-117
We have explored first-principles molecular dynamics simulation data for hydrous MgSiO3 liquid (with 10 wt% water) to gain insight into its structural and dynamical behavior as a function of pressure (0–150 GPa)
and temperature (2,000–6,000 K). By visualizing/analyzing a number of parameters associated with short- and mid-range orders,
we have shown that the melt structure changes substantially on compression. The speciation of the water component at low pressures
is dominated by the isolated structures (with over 90% hydrogen participated) consisting of hydroxyls, water molecules, O–H–O
bridging and four-atom (O–H–O–H and H–O–H–O) groups, where every oxygen atom may be a part of polyhedron or free (i.e., bound
to only magnesium atom). Hydroxyls favor polyhedral sites over magnesium sites whereas molecular water is almost entirely
bound to magnesium sites, and also interpolyhedral bridging (Si–O–H–O–Si) dominates other types of bridging. Water content
is shown to enhance and suppress, respectively, the proportions of hydroxyls and molecular water. As compression increases,
these isolated structures increasingly combine with each other to form extended structures involving a total of five or more
O and H atoms and also containing threefold coordination species, which together consume over 80% hydrogen at the highest
compression studied. Our results show that water lowers the mean coordination numbers of different types including all cation–anion
environments. The hydrous melt tends to be more tetrahedrally coordinated but with the Si–Si network being more disrupted
compared to the anhydrous melt. Protons increase the content of non-bridging oxygen and decrease the contents of bridging
oxygen as well as oxygen triclusters (present at pressures above 10 GPa). The calculated self-diffusion coefficients of all
atomic species are enhanced in the presence of water compared to those of the anhydrous melt. This is consistent with the
prediction that water depolymerizes the melt structure at all pressures. Our analysis also suggests that proton diffusion
involves two processes—the transfer of H atoms (requiring the rupture and formation of O–H bonds) and the motion of hydroxyls
as hydrogen carriers (requiring the rupture and formation of Si–O and/or Mg–O bonds). Both the processes are operative at
low compression whereas only the first process is operative at high compression. 相似文献
84.
Lars Olov Andersson 《Physics and Chemistry of Minerals》2010,37(7):435-451
A number of different impurities are located in the open channels of natural beryl crystals. The rare Maxixe beryl contains
an unusual amount of NO2. The isoelectronic CO2
− radical is found in the irradiated Maxixe-type beryl. The NO2 radicals are distributed in the Be–Al plane of the crystal, with the nitrogen atom close to the oxygens of the beryl cavity
wall. These oxygens repel the negative CO2
− radical, which is located at the center of the beryl cavity and rotates around its O–O axis, which is parallel to the crystal
c-axis. When there is a nearby alkali ion at the center of the beryl channel, it reorients the CO2
− radical so that its bisector is parallel to the c-axis and points toward the positive ion. Different signals are analyzed for Li+, Na+, and another counter-ion, which probably is Cs+. The related NO3 and CO3
− radicals are the color centers in the investigated deep blue beryls. The slow decay of the color, which makes these beryls
useless as gem stones, is related to the decay of the hydrogen atoms which are present in these crystals. Evidence is given
that NO3 is created in Maxixe beryl by a natural process, while CO3
− in Maxixe-type beryl has been created by irradiation. The temperature dependence of the EPR signals of these two radicals
was investigated, but a definitive proof that they rotate at the center of the beryl cavity could not be given. EPR signals
from some other radicals in beryl have been observed and described. 相似文献
85.
Robert Minch Leonid Dubrovinsky Alexandr Kurnosov Lars Ehm Karsten Knorr Wulf Depmeier 《Physics and Chemistry of Minerals》2010,37(1):45-56
Cerussite (PbCO3) has been investigated by high-pressure and high-temperature Raman spectroscopy up to pressures of 17.2 GPa and temperatures of 723 K. Two pressure induced phase transitions were observed at about 8.0(2) and 16.0(2) GPa, respectively. The post-aragonite transition (PbCO3-II) at 8.0(2) GPa is accompanied by softening of the v 2-out-of-plane mode of the CO 3 2? group and disappearance of the B1g (v 4-in-plane band of the CO 3 2? group) mode. Stronger shifts of the carbonate group modes after the phase transition suggest that the new structure is more compressible. The formation of a second high-pressure polymorph begins at about 10 GPa. It is accompanied by the occurrence of three new bands at different pressures and splitting of the v 1-symmetric C–O stretching mode of the CO 3 2? group. The transitions are reversible on pressure release. A semi-quantitative phase diagram for PbCO3 as a function of pressure and temperature is proposed. 相似文献
86.
A hybrid, porous breakwater-Oscillating Water Column(OWC) Wave Energy Converter(WEC) system is put forward and its hydrodynamic performance is investigated using the fully nonlinear, open-source computational fluid dynamics(CFD) model, OpenFOAM. The permeable structure is positioned at the weather side of the OWC device and adjoined to its front wall. A numerical modelling approach is employed in which the interstices within the porous structure are explicitly defined. This permits the flow fiel... 相似文献
87.
Samaneh Masoumi Lars Reuning Stefan Back Alessandro Sandrin Peter A. Kukla 《International Journal of Earth Sciences》2014,103(2):563-578
Three-dimensional (3D) seismic data from the southern Danish North Sea were used to analyse the morphology and spatial distribution of depressions in the Danian Chalk deposit. Previously, these depressions were either interpreted as karst structures or pockmarks. The observed depressions occur in an interval from 25 ms below to 12 ms above the Top Chalk surface. Three types of depressions were differentiated based on their plan-view geometry and their degree of symmetry: Type 1, comprising sub-circular and symmetrical depressions, is the dominant group (ca. 70 %). Type 2, elongated and symmetrical depressions, represents only a small fraction (ca. 5 %). The elongated and asymmetrical depressions of Type 3 compose ca. 25 %. In cross section, each depression type can be either characterised by a V- or a U-shape. The maximum size of the depressions ranges from 50 to 580 m, with an average internal depth of 10 m. We interpret the depressions as pockmarks formed by the expulsion of biogenic or thermogenic fluids at the Danian seafloor. Likely, the initial form of the pockmarks has been circular (Type 1) and was subsequently modified for Types 2 and 3 to an elongated form by currents. The long axis of the pockmarks is interpreted to represent the effective current direction. The inferred direction is sub-parallel to the palaeobathymetric contours. The 3D seismic interpretation of pockmarks presented in this paper contributes to the understanding of fluid migration and palaeocirculation patterns during the sedimentation of the terminal Chalk Group in the southern Danish North Sea. 相似文献
88.
Juan Pedro Rodríguez‐López Lars B. Clemmensen Nick Lancaster Nigel P. Mountney Gonzalo D. Veiga 《Sedimentology》2014,61(6):1487-1534
The sedimentary record of aeolian sand systems extends from the Archean to the Quaternary, yet current understanding of aeolian sedimentary processes and product remains limited. Most preserved aeolian successions represent inland sand‐sea or dunefield (erg) deposits, whereas coastal systems are primarily known from the Cenozoic. The complexity of aeolian sedimentary processes and facies variability are under‐represented and excessively simplified in current facies models, which are not sufficiently refined to reliably account for the complexity inherent in bedform morphology and migratory behaviour, and therefore cannot be used to consistently account for and predict the nature of the preserved sedimentary record in terms of formative processes. Archean and Neoproterozoic aeolian successions remain poorly constrained. Palaeozoic ergs developed and accumulated in relation to the palaeogeographical location of land masses and desert belts. During the Triassic, widespread desert conditions prevailed across much of Europe. During the Jurassic, extensive ergs developed in North America and gave rise to anomalously thick aeolian successions. Cretaceous aeolian successions are widespread in South America, Africa, Asia, and locally in Europe (Spain) and the USA. Several Eocene to Pliocene successions represent the direct precursors to the present‐day systems. Quaternary systems include major sand seas (ergs) in low‐lattitude and mid‐latitude arid regions, Pleistocene carbonate and Holocene–Modern siliciclastic coastal systems. The sedimentary record of most modern aeolian systems remains largely unknown. The majority of palaeoenvironmental reconstructions of aeolian systems envisage transverse dunes, whereas successions representing linear and star dunes remain under‐recognized. Research questions that remain to be answered include: (i) what factors control the preservation potential of different types of aeolian bedforms and what are the characteristics of the deposits of different bedform types that can be used for effective reconstruction of original bedform morphology; (ii) what specific set of controlling conditions allow for sustained bedform climb versus episodic sequence accumulation and preservation; (iii) can sophisticated four‐dimensional models be developed for complex patterns of spatial and temporal transition between different mechanisms of accumulation and preservation; and (iv) is it reasonable to assume that the deposits of preserved aeolian successions necessarily represent an unbiased record of the conditions that prevailed during episodes of Earth history when large‐scale aeolian systems were active, or has the evidence to support the existence of other major desert basins been lost for many periods throughout Earth history? 相似文献
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90.