Computer simulation studies of Crystallization under confinement conditions

Crystallization under confinement conditions is a very important process in geochemistry and geophysics. Computer simulations of fluids in nanometer scale pore spaces can provide a unique microscopic insight into the structure, dynamics and forces arising from the crystallization process. We discuss in this paper molecular dynamics computer simulations of crystallization in pores of nanometer dimensions. The crystallization pressure due to the freezing of a model of Argon in a nanopore is computed using molecular dynamics simulations. We also investigate the influence of pore geometry in determining the dynamics of confined fluids, as well as mass separation in binary mixtures. It turns out that the pore geometry reveals itself as an important variable, leading to 1) new mechanisms for fast diffusion in confined spaces, and 2) accumulation of solute in specific regions inside the pore.     

Description and recognition of potassic-richterite,an amphibole supergroup mineral from the Pajsberg ore field,Värmland,Sweden

Mineralogy and Petrology - Potassic-richterite, ideally AKB(NaCa)CMg5TSi8O22W(OH)2, is recognized as a valid member of the amphibole supergroup (IMA-CNMNC 2017–102). Type material is from the...     

Genetic and chemical relationships between berthierine,chlorite and cordierite in nodules associated to granitic pegmatites of Sierra Albarrana (Iberian Massif,Spain)

Chlorite and berthierine occur through alteration of cordierite within enclaves of metamorphic rocks transformed by the Sierra Albarrana pegmatites. The coexistence of both phyllosilicates allows us to study their stability relationships and to compare their chemical compositions. Samples showing incipient replacement of cordierite by small cryptocrystalline aggregates can be identified by X-ray diffraction (XRD) as berthierine with small quantities of chlorite. Electron Microprobe (EMP) analyses give mixed compositions of berthierine and cordierite. Samples with extensive replacement of cordierite by aggregates show similar characteristics to those with incipient replacement, but some small crystals are present. The last type of sample shows complete replacement of cordierite by crystals showing optical properties of chlorite and EMPA compositions coherent with chlorite or berthierine. Their XRD pattern corresponds to chlorite and their high resolution transmission electron microscopy (HRTEM) images only show perfect sequences of 14 Å lattice fringes. The cryptocrystalline aggregates of the samples with incipient and extensive replacement present coexistent areas of 14 Å and 7 Å lattice fringes that are intergrown at different levels: (1) large areas (> 1 m) of 7 Å layers; (2) packets of 7 Å layers between 14 Å layer areas, with visible 7 Å to 14 Å lateral changes; (3) random mixed-layers 7 Å/14 Å. Chlorite is the final stable product of alteration of cordierite, with berthierine as an intermediate metastable phase. Energy dispersive X-ray spectrometry microanalyses of 14 Å, 7 Å and (14+7) Å areas show lack of systematic differences in chemical compositions between both phyllosilicates which may be considered as true polymorphs.     

Estimation of aquifer hydraulic parameters from surface geophysical measurements: a case study of the Upper Cretaceous aquifer, central Sinai, Egypt

The integration of geophysical data with direct hydrogeological measurements can provide a minimally invasive approach to characterize the subsurface at a variety of resolutions and over many spatial scales. The field of hydrogeophysics has attracted much attention during the last two decades. In this domain, the geophysical data inverted to geophysical models are interpreted in terms of the hydrogeology to serve as a basis for the definition of hydraulic models in the areas of interest. The hydraulic conductivity (K) value measured in a reference borehole has been combined with the electrical conductivity obtained from nearby geo-electromagnetic sounding data in the Cenomanian (Upper Cretaceous) aquifer, central Sinai, Egypt. The resulting relation was interpreted with Dar Zarrouk parameters to infer the transmissivity variations at other vertical electrical sounding locations, where K values are unknown. Coincident transient electromagnetic data have been adopted to increase accuracy while interpreting the aquifer geoelectrical properties. The results indicate that the transmissivity values in the aquifer of interest vary from 2,446 to 9,694 m²/day, and K varies from 12.9 to 57.0 m/day throughout the studied area.     

Microstructural evolution of the Seridó Belt, NE-Brazil: the effect of two tectonic events on development of c-axis preferred orientation in quartz

The polyphase evolution of the Seridó Belt (NE-Brazil) includes D₁ crust formation at 2.3–2.1 Ga, D₂ thrust tectonics at 1.9 Ga and crustal reworking by D₃ strike-slip shear zones at 600 Ma. Microstructural investigations within mylonites associated with D₂ and D₃ events were used to constrain the tectono-thermal evolution of the belt. D₂ shear zones commenced at deeper crustal levels and high amphibolite facies conditions (600–650 °C) through grain boundary migration, subgrain rotation and operation of quartz c-prism slip. Continued shearing and exhumation of the terrain forced the re-equilibration of high-T fabrics and the switching of slip systems from c-prism to positive and negative a-rhombs. During D₃, enhancement of ductility by dissipation of heat that came from syn-D₃ granites developed wide belts of amphibolite facies mylonites. Continued shearing, uplift and cooling of the region induced D₃ shear zones to act in ductile-brittle regimes, marked by fracturing and development of thinner belts of greenschist facies mylonites. During this event, switching from a-prism to a-basal slip indicates a thermal path from 600 to 350 °C. Therefore, microstructures and quartz c-axis fabrics in polydeformed rocks from the Seridó Belt preserve the record of two major events, which includes contrasting deformation mechanisms and thermal paths.     

Vulnerability assessment in a volcanic risk evaluation in Central Mexico through a multi-criteria-GIS approach

The Valley of Toluca is a major industrial and agricultural area in Central Mexico, especially the City of Toluca, the capital of The State of Mexico. The Nevado de Toluca volcano is located to the southwest of The Toluca Basin. Results obtained from the vulnerability assessment phase of the study area (5,040 km² and 42 municipalities) are presented here as a part of a comprehensive volcanic risk assessment of The Toluca Basin. Information has been gathered and processed at a municipal level including thematic maps at 1:250,000 scale. A database has been built, classified and analyzed within a GIS environment; additionally, a Multi-Criteria Evaluation (MCE) approach was applied as an aid for the decision-making process. Cartographic results were five vulnerability maps: (1) Total Population, (2) Land Use/Cover, (3) Infrastructure, (4) Economic Units and (5) Total Vulnerability. Our main results suggest that the Toluca and Tianguistenco urban and industrial areas, to the north and northeast of The Valley of Toluca, are the most vulnerable areas, for their high concentration of population, infrastructure, economic activity, and exposure to volcanic events.     

Catchment precipitation processes in the San Francisco valley in southern Ecuador: combined approach using high-resolution radar images and in situ observations

The precise estimation of precipitation quantities in tropical mountain regions is in great demand by ecological and hydrological studies, due to the heterogeneity of the rainfall distribution and the lack of meteorological station data. This study uses radar images and ground station data to provide the required high-resolution precipitation maps. Also wind data are taken into account, due to its influence on the precipitation formation and to demonstrate the relation between synoptic wind, topography and the precipitation distribution inside small mountain valleys. The study analyses the rainfall distribution and amounts of 4 days inside the San Francisco Valley, a small catchment in the tropical Andes of southern Ecuador, representing different seasons and the typical atmospheric flows, which are correlated to the annual precipitation map. The results show that the rainfall distribution and amounts are generally defined by the wind direction and velocity, besides the topographic location in relation to the main barriers and pathways. The dominant wind direction causes a division of the catchment in a wetter eastern and a dryer western part. Moreover, the annual seasons are reversed; the main rainy season for the eastern part occurs between June and August, while the western part reaches the precipitation maximum between January and March. This may have influence on the species composition at the different slopes and the annual hydrological cycle inside the catchment.     

Large-Eddy Simulation of Stably-Stratified Flow Over a Steep Hill

Large-eddy simulation (LES) is used to simulate stably-stratified turbulent boundary-layer flow over a steep two-dimensional hill. To parametrise the subgrid-scale (SGS) fluxes of heat and momentum, three different types of SGS models are tested: (a) the Smagorinsky model, (b) the Lagrangian dynamic model, and (c) the scale-dependent Lagrangian dynamic model (Stoll and Porté-Agel, Water Resour Res 2006, doi:). Simulation results obtained with the different models are compared with data from wind-tunnel experiments conducted at the Environmental Flow Research Laboratory (EnFlo), University of Surrey, U.K. (Ross et al., Boundary-Layer Meteorol 113:427–459, 2004). It is found that, in this stably-stratified boundary-layer flow simulation, the scale-dependent Lagrangian dynamic model is able to account for the scale dependence of the eddy-viscosity and eddy-diffusivity model coefficients associated with flow anisotropy in flow regions with large mean shear and/or strong flow stratification. As a result, simulations using this tuning-free model lead to turbulence statistics that are more realistic than those obtained with the other two models.