The lattice dynamics and thermodynamics of the Mg2SiO4 polymorphs

We use an approach based upon the Born model of solids, in which potential functions represent the interactions between atoms in a structure, to calculate the phonon dispersion of forsterite and the lattice dynamical behaviour of the beta-phase and spinel polymorphs of Mg₂SiO₄. The potential used (THB1) was derived largely empirically using data from simple binary oxides, and has previously been successfully used to model the infrared and Raman behaviour of forsterite. It includes ‘bond bending’ terms, that model the directionality of the Si-O bond, in addition to the pair-wise additive Coulombic and short range terms. The phonon dispersion relationships of the Mg₂SiO₄ polymorphs predicted by THB1 were used to calculate the heat capacities, entropies, thermal expansion coefficients and Gruneisen parameters of these phases. The predicted heat capacities and entropies are in outstandingly good agreement with those determined experimentally. The predicted thermodynamic data of these phases were used to construct a phase diagram for this system, which has Clausius-Clapeyron slopes in very close agreement with those found by experiment, but which has predicted transformation pressures that show less close agreement with those inferred from experiment. The overall success, however, that we have in predicting the lattice dynamical and thermodynamic properties of the Mg₂SiO₄ polymorphs shows that our potential THB1 represents a significant step towards finding the elusive quantitative link between the microscopic or atomistic behaviour of minerals and their macroscopic properties.     

Sulphur uptake by salt grasses,mangroves, and seagrasses in anaerobic sediments

Stable sulfur isotope analyses show that rooted estuarine plants growing in anoxic sediments incorporate substantial amounts of ³⁴S-depleted sulfides, or oxidation products thereof. In roots, this incorporation predominates over sulfate uptake from interstitial porewater. Either the plants incorporate normally toxic sulfides, or they are creating and using a specialized nutrient pool of oxidized sulfides at the root-sediment interface.     

Coarsening of three-dimensional structured and unstructured grids for subsurface flow

We present a generic, semi-automated algorithm for generating non-uniform coarse grids for modeling subsurface flow. The method is applicable to arbitrary grids and does not impose smoothness constraints on the coarse grid. One therefore avoids conventional smoothing procedures that are commonly used to ensure that the grids obtained with standard coarsening procedures are not too rough. The coarsening algorithm is very simple and essentially involves only two parameters that specify the level of coarsening. Consequently the algorithm allows the user to specify the simulation grid dynamically to fit available computer resources, and, e.g., use the original geomodel as input for flow simulations. This is of great importance since coarse grid-generation is normally the most time-consuming part of an upscaling phase, and therefore the main obstacle that has prevented simulation workflows with user-defined resolution. We apply the coarsening algorithm to a series of two-phase flow problems on both structured (Cartesian) and unstructured grids. The numerical results demonstrate that one consistently obtains significantly more accurate results using the proposed non-uniform coarsening strategy than with corresponding uniform coarse grids with roughly the same number of cells.     

Geomorphic and dendroecological impacts of slushflows in central Gaspé Peninsula (Québec, Canada)

Slushflows are rare phenomena in southeastern Canada. Here we report for the first time the occurrence of slushflows in a subalpine environment in eastern Canada (Mt. Albert, Gaspé Peninsula, Québec). Because nothing is known of their frequency- magnitude in the area, we reconstructed the chronology of slushflow events over the past century using dendrogeomorphic techniques based on impact scars, reaction wood and traumatic resin ducts. Slushflows contributed to the formation of a tongue-shaped accumulation of 17900 m² at the outlet of a firstorder drainage basin. The slushflow boulder tongue was composed of heterogeneous-sized, angular and unoriented clasts, which are markedly different from the sediments of an adjacent alluvial fan. Although movements were initiated above the subalpine forest limit, slushflows induced forest fragmentation along the treed slope. Three slushflow events were identified over the past century, in 1925, 1964 and 1988, respectively, which indicate exceptional initiation conditions and considerable geomorphic activity of individual events.     

Comparison Of Three Uncertainty-Analysis Methods To Assess Impacts On Groundwater Of Constituents Leached From Land-Disposed Waste

Assessment of the environmental fate and behavior of constituents that have the potential to leach from waste-disposal pits that are associated with petroleum exploration and production activities is a problem of interest to industry and regulatory agencies. A stochastic modeling approach for the migration of constituents in soil and groundwater was developed to assess the impact on groundwater at receptors that are downgradient from a waste pit. The model evaluates uncertainties in constituent concentrations in groundwater due to uncertainties in waste-composition and hydrogeologic properties of waste sites, and it determines the probability distributions of constituent concentration at receptor points by using Monte Carlo (MC), First-Order (FO), and Point-Estimate (PE) methods. Application of the FO and PE methods to assess probability distributions requires an assumption of the form of the probability density function for concentration at a receptor point. A log-normal distribution is employed here. A comparison of the three uncertainty-analysis methods is performed to evaluate the efficiency and accuracy of the FO and PE methods relative to the MC method. Results suggest that for non-reactive and conservative constituents the level of accuracy provided by FO method is similar to that of the MC method. The computational effort for the FO method is about 1 percent of that for the MC method. For nonconservative constituents, the FO method compared less favorably with the MC results. Thus, the use of the MC method is warranted, for nonconservative constituents or for cases where a higher degree of precision in the probability distribution is needed. RÉSUMÉ: L'industrie et les organismes de contrôle s'intéressent particulièrement au problème de la prédiction du devenir et du comportement environnemental de composés susceptibles de lixivier des pollutants à partir de puits de stockage de déchets associés à des zones d'exploration et de production pétrolières. Une modélisation stochastique de la migration de composées dans le sol et les eaux souterraines est proposée en vue de prédire l'impact sur les eaux souterraines en des points de prélèvement situés en aval-gradient d'un puits de stockage. Le modèle fournit une estimation des incertitudes sur les teneurs des composés dans les eaux souterraines en fonction de la composition des déchets et des propriétés hydrogéologiques des sites de stockage; il détermine les distributions de probabilité de la concentration des composés à des points de prélèvement au moyen des méthodes de Monte-Carlo (MC), du Premier Ordre (PO) et de l'Estimation Ponctuelle (EP). Le recours aux méthodes PO et EP pour prédire les distributions de probabilité impose une hypothèse sur la forme de la fonction de densité de probabilité pour la concentration en un point de prélèvement. Une distrubution log-normale est utilisée ici. Une comparaison des trois méthodes d'analyse de l'incertude a été réalisée afin d'estimer l'efficacité et la précision des méthodes PO et EP par rapport à la méthode MC. Les résultats indiquent que, pour des composés conservatifs, le degré de précision atteint par la méthode PO est comparable à celle de la méthode MC. La puissance de calcul requise par la méthode PO est 1% environ de celle nécessaire pour la méthode MC. Pour des composés non conservatifs, la comparaison avec la méthode MC est moins favorable à la méthode PO. Par conséquent, la méthode MC est préférable pour les composés non conservatifs ou dans les cas où un meilleur degré de précision de la distribution de probabilité est nécessaire. RESUMEN: La evaluación del comportamiento de constituyentes lixiviables desde vertidos de residuos asociados a actividades de exploración y producción petrolífera, así como su posible impacto ambiental, es un problema de interés para la industria y las agencias reguladoras. Se ha desarrollado una modelación estocástica para estudiar la migración de los constituyentes en el suelo y el agua subterránea, con el objetivo de evaluar su impacto en receptores situados aguas abajo de un vertido. El modelo evalúa las incertidumbres en las concentraciones de los constituyentes debidas a las incertidumbre en la composición de los residuos y de las propiedades hidrogeológicas de la zona de vertido y determina las distribuciones de probabilidad de dichas concentraciones en puntos de recepción mediante los métodos de Monte Carlo (MC), Primer-Orden (FO) y Estimación Puntual (PE). La aplicación de los métodos FO y PE para evaluar las distribuciones de probabilidad reqiere suponer conocida la forma de la función de densidad de probabilidad para la concentración en el punto receptor. En este caso, se emplea una distribución log-normal. Se lleva a cabo una comparación entre los tres métodos de análisis de errores para evaluar la eficiencia y exactitud de los métodos FO y PE respecto al MC. Los resultados sugieren que para constituyentes conservativos no-reactivos, el nivel de exactitud suministrado por el método FO es comparable con el del MC. El esfuerzo computacional para el método FO, en cambio, es alrededor del 1% del método MC. Para constituyentes no conservativos, es método FO no compara tan favorablemente frente a los resultados del MC. Por tanto, el uso del método MC está obligado para constituyentes no conservativos y para casos en los que se requiere un alto nivel de precisión en la distribución de probabilidad.     

Organic carbon isotope ratios in Quaternary cores from the Gulf of Mexico

All of the major deep-water sedimentary provinces of the Gulf of Mexico were sampled with 48 piston cores, representative of the late Quaternary. The amount (per cent) and δ5C¹³ of the organic carbon in the sediment was measured at intervals within each core.Graphs of δC¹³ versus depth for each core give an indication of the sedimentological history of the Gulf. They show the extent of terrestrial influence on the Gulf during the late Pleistocene.Changes in δC¹³ of up to 6.0%.(from ~ ?19%.to ?25%. vs NBS-20) were measured across the Pleistocene-Holocene boundary in cores from the abyssal plain. These changes are consistent with a model wherein varying amounts of land-derived organic carbon were transported to the Gulf basin during glacial periods.By comparing graphs for cores from different areas, it was concluded that the major parameter affecting the δC¹³ values of organic carbon from marine sediments is the relative amount of terrestrial material present in the sediment. The maximum possible effect of the Pleistocene-Holocene temperature change in the Gulf was determined to be ~1.0%, if such an effect occurs at all.