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Fast transport simulation with an adaptive grid refinement 总被引：2，自引：0，他引：2
One of the main difficulties in transport modeling and calibration is the extraordinarily long computing times necessary for simulation runs. Improved execution time is a prerequisite for calibration in transport modeling. In this paper we investigate the problem of code acceleration using an adaptive grid refinement, neglecting subdomains, and devising a method by which the Courant condition can be ignored while maintaining accurate solutions. Grid refinement is based on dividing selected cells into regular subcells and including the balance equations of subcells in the equation system. The connection of coarse and refined cells satisfies the mass balance with an interpolation scheme that is implicitly included in the equation system. The refined subdomain can move with the average transport velocity of the subdomain. Very small time steps are required on a fine or a refined grid, because of the combined effect of the Courant and Peclet conditions. Therefore, we have developed a special upwind technique in small grid cells with high velocities (velocity suppression). We have neglected grid subdomains with very small concentration gradients (zero suppression). The resulting software, MODCALIF, is a three-dimensional, modularly constructed FORTRAN code. For convenience, the package names used by the well-known MODFLOW and MT3D computer programs are adopted, and the same input file structure and format is used, but the program presented here is separate and independent. Also, MODCALIF includes algorithms for variable density modeling and model calibration. The method is tested by comparison with an analytical solution, and illustrated by means of a two-dimensional theoretical example and three-dimensional simulations of the variable-density Cape Cod and SALTPOOL experiments. Crossing from fine to coarse grid produces numerical dispersion when the whole subdomain of interest is refined; however, we show that accurate solutions can be obtained using a fraction of the execution time required by uniformly fine-grid solutions. 相似文献
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Fe-Ni-Co-O-S Phase Relations in Peridotite-Seawater Interactions 总被引：4，自引：0，他引：4
Serpentinization of abyssal peridotites is known to produceextremely reducing conditions as a result of dihydrogen (H2,aq)release upon oxidation of ferrous iron in primary phases toferric iron in secondary minerals by H2O. We have compiled andevaluated thermodynamic data for Fe–Ni–Co–O–Sphases and computed phase relations in fO2,g–fS2,g andaH2,aq–aH2S,aq diagrams for temperatures between 150 and400°C at 50 MPa. We use the relations and compositions ofFe–Ni–Co–O–S phases to trace changesin oxygen and sulfur fugacities during progressive serpentinizationand steatitization of peridotites from the Mid-Atlantic Ridgein the 15°20'N Fracture Zone area (Ocean Drilling ProgramLeg 209). Petrographic observations suggest a systematic changefrom awaruite–magnetite–pentlandite and heazlewoodite–magnetite–pentlanditeassemblages forming in the early stages of serpentinizationto millerite–pyrite–polydymite-dominated assemblagesin steatized rocks. Awaruite is observed in all brucite-bearingpartly serpentinized rocks. Apparently, buffering of silicaactivities to low values by the presence of brucite facilitatesthe formation of large amounts of hydrogen, which leads to theformation of awaruite. Associated with the prominent desulfurizationof pentlandite, sulfide is removed from the rock during theinitial stage of serpentinization. In contrast, steatitizationindicates increased silica activities and that high-sulfur-fugacitysulfides, such as polydymite and pyrite–vaesite solidsolution, form as the reducing capacity of the peridotite isexhausted and H2 activities drop. Under these conditions, sulfideswill not desulfurize but precipitate and the sulfur contentof the rock increases. The co-evolution of fO2,g–fS2,gin the system follows an isopotential of H2S,aq, indicatingthat H2S in vent fluids is buffered. In contrast, H2 in ventfluids is not buffered by Fe–Ni–Co–O–Sphases, which merely monitor the evolution of H2 activitiesin the fluids in the course of progressive rock alteration.The co-occurrence of pentlandite–awaruite–magnetiteindicates H2,aq activities in the interacting fluids near thestability limit of water. The presence of a hydrogen gas phasewould add to the catalyzing capacity of awaruite and would facilitatethe abiotic formation of organic compounds. KEY WORDS: serpentinization; ODP Expedition 209; sulfide; oxygen fugacity; sulfur fugacity; hydrothermal system; metasomatism; Mid-Atlantic Ridge 相似文献
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Open cast mining of lignite leads to dumps containing highly mineralised pore waters. To predict the impact of the dump waters on the undisturbed aquifers two steps are necessary. (1) The prediction of dump water quality at times when steady state flow conditions will be established. (2) The simulation of the dump ground water migration with a model that is able to handle the complexity of the homogeneous and heterogeneous interactions of the migration process.For the investigated site Jänschwalde, which is still dewatered, a chemical mass balance was performed. The predicted alkalinity potentials exceed acidity potentials for the dump as a whole. The distribution of these parameters show high alkalinity potentials for the northern part.In order to model the migration process the transport code PCGEOFIM® [Anwenderdokumentaion, IBGW Leipzig, (in German)] was coupled with the geochemical equilibrium code PHREEQC [USGS, Water-Resources Investigations Report]. This was done to simulate redox reactions, mineral dissolution and precipitation, and cation exchange in the ground water zone. The model is verified by a column flow test. The results of the simulations show a small effect of the migrating dump waters on the quartenary aquifer with respect to acidity changes. This results from calcite buffering and cation exchange. The impact on the quartenary aquifer by sulphate is much higher. 相似文献
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Stephan A. Klapp Frieder Enzmann Peter Walz Thomas Huthwelker Jürgen Tuckermann J.-Oliver Schwarz Thomas Pape Edward T. Peltzer Rajmund Mokso David Wangner Federica Marone Michael Kersten Gerhard Bohrmann Werner F. Kuhs Marco Stampanoni Peter G. Brewer 《Geo-Marine Letters》2012,32(5-6):555-562
Despite much progress over the past years in fundamental gas hydrate research, frontiers to the unknown are the early beginning and early decomposition of gas hydrates in their natural, submarine environment: gas bubbles meeting ocean water and forming hydrate, and gas starting to escape from the surface of a hydrate grain. In this paper we report on both of these topics, and present three-dimensional microstructure results obtained by synchrotron radiation X-ray cryo-tomographic microscopy (SRXCTM). Hydrates can precipitate when hydrate-forming molecules such as methane exceed solubility, and combine with water within the gas hydrate stability zone. Here we show hydrate formation on surfaces of bubbles from different gas mixtures and seawater, based on underwater robotic in situ experiments in the deep Monterey Canyon, offshore California. Hydrate begins to form from the surrounding water on the bubble surfaces, and subsequently grows inward into the bubble, evidenced by distinct edges. Over time, the bubbles become smaller while gas is being incorporated into newly formed hydrate. In contrast, current understanding has been that hydrate decomposition starts on the outer surface of hydrate aggregates and grains. It is shown that in an early stage of decomposition, newly found tube structures connect well-preserved gas hydrate patches to areas that are dissociating, demonstrating how dissociating areas in a hydrate grain are linked through hydrate that is still intact and will likely decompose at a later stage. Figure
The boundaries of a gas hydrate grain: excepting for the matrix (transparent, not shown), one can see tubular structures, pores from decomposition, and bubbles. 相似文献
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Frieder Klein Wolfgang Bach Tom McCollom Thelma Berquó 《Geochimica et cosmochimica acta》2009,73(22):6868-6893
Aqueous dihydrogen (H2,aq) is produced in copious amounts when seawater interacts with peridotite and H2O oxidizes ferrous iron in olivine to ferric iron in secondary magnetite and serpentine. Poorly understood in this process is the partitioning of iron and its oxidation state in serpentine, although both impose an important control on dihydrogen production. We present results of detailed petrographic, mineral chemical, magnetic and Mößbauer analyses of partially to fully serpentinized peridotites from the Ocean Drilling Program (ODP) Leg 209, Mid-Atlantic Ridge (MAR) 15°N area. These results are used to constrain the fate of iron during serpentinization and are compared with phase equilibria considerations and peridotite-seawater reaction path models. In samples from Hole 1274A, mesh-rims reveal a distinct in-to-out zoning from brucite at the interface with primary olivine, followed by a zone of serpentine + brucite ± magnetite and finally serpentine + magnetite in the outermost mesh-rim. The compositions of coexisting serpentine (Mg# 95) and brucite (Mg# 80) vary little throughout the core. About 30-50% of the iron in serpentine/brucite mesh-rims is trivalent, irrespective of subbasement depth and protolith (harzburgite versus dunite). Model calculations suggest that both partitioning and oxidation state of iron are very sensitive to temperature and water-to-rock ratio during serpentinization. At temperatures above 330 °C the dissolution of olivine and coeval formation of serpentine, magnetite and dihydrogen depends on the availability of an external silica source. At these temperatures the extent of olivine serpentinization is insufficient to produce much hydrogen, hence conditions are not reducing enough to form awaruite. At T < 330 °C, hydrogen generation is facilitated by the formation of brucite, as dissolution of olivine to form serpentine, magnetite and brucite requires no addition of silica. The model calculations suggest that the iron distribution observed in serpentine and brucite is consistent with formation temperatures ranging from <150 to 250 °C and bulk water-to-rock ratios between 0.1 and 5. These conditions coincide with peak hydrogen fugacities during serpentinization and are conducive to awaruite formation during main stage serpentinization. The development of the common brucite rims around olivine is either due to an arrested reaction olivine → brucite → serpentine + brucite, or reflects metastable olivine-brucite equilibria developing in the strong gradient in silica activity between orthopyroxene (talc-serpentine) and olivine (serpentine-brucite). 相似文献
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