Atomistic simulation of the structure and elastic properties of pyrite (FeS2) as a function of pressure

Interatomic potential parameters have been derived at simulated temperatures of 0 K and 300 K to model pyrite FeS₂. The predicted pyrite structures are within 1% of those determined experimentally, while the calculated bulk modulus is within 7%. The model is also able to simulate the properties of marcasite, even though no data for this phase were included in the fitting procedure. There is almost no difference in results obtained for pyrite using the two potential sets; however, when used to model FeS₂ marcasite, the potential fitted at 0 K performs better. The potentials have also been used to study the high-pressure behaviour of pyrite up to 44 GPa. The calculated equation of state gives good agreement with experiment and shows that the Fe–S bonds shorten more rapidly that the S–S dimer bonds. The behaviour of marcasite at high pressure is found to be similar to that of pyrite.     

俯伪斜分段密集采煤法三维有限元数值模拟研究

俯伪斜分段密集采煤法,作为一种较新的采煤方法,在我国技术上还不很成熟,因此,首次针对京煤集团木城涧矿大台井的地质条件和赋煤状况,通过简化建立三维立体有限元模型,模拟计算了该矿煤层顶底板在开采前后运动变化情况。结果表明:煤层倾角、推采距离和开采巷道数三者是影响煤层顶底板运动规律的重要因素,得到了表征顶底板运动规律的顶底板法向最大应力和法向最大位移与三影响因素关系曲线,详细阐述了三影响因素下的煤层顶底板运动规律;同时,对现场开采中支撑压力大小,特别是在三影响因素下,超前支撑压力的作用范围与应力峰值位置进行了数值计算,并总结了其影响规律;最后,指出了该数值分析方法对现场开采将具有十分重要的应用价值和指导意义。     

从118.75 GHz附近六通道亮温反演大气温度廓线的数值模拟研究

为了能在静止气象卫星上实现微波被动遥感探测大气温度廓线,并保持一定的地面空间分辨率(如视场小于60 km),就需要使用高频微波及大天线.欧洲和美国下一代静止气象卫星上都已考虑采用118.75 GHz附近通道.为了充分了解118.75 GHz附近通道遥感反演温度廓线的能力,为仪器研制及今后资料的解释反演提供必要的基础数据,作者开展了采用118.75 GHz附近六个通道遥感反演大气温度廓线的数值模拟研究.统计反演的数值试验表明,118.75 GHz附近六通道对温度垂直分布有一定的遥感反演能力;温度反演较好的层次对应于权重函数峰值所在的位置.     

Effects of geology and human activity on the dynamics of salt-water intrusion in three coastal aquifers in southern Spain

 Mathematical modelling of salt-water intrusion processes in three aquifers on the southern coast of Spain (Río Verde, Río Vélez and Castell de Ferro) reveals that, although all three systems are subject to the same climate and seasonal over-exploitation, geological and human factors have very different effects on the dynamics of contamination. In the Río Verde aquifer, the most important influence is the high volume of extractions occurring during the dry season; in Río Vélez, the intrusion is strongly controlled by infiltration of water from the river to the aquifer, and, in the Castell de Ferro system, an intensely karstified carbonate massif lying in contact with both the sea water and the detrital aquifer represents the main entrance point for influx of sea water and subsequent washing of the aquifer. We have undertaken a mathematical simulation of various possible measures to counteract intrusion, according to the specific characteristics of the process in each aquifer. These measures include artificial recharge, use of natural recharge from the river as a hydraulic barrier, and the construction of a low-permeability barrier. Received: 5 December 1995 · Accepted: 12 April 1996     

Extreme value theory based on the r largest annual events: a robust approach

In Smith (1986, J. Hydrol. 86, 27–43), a family of statistical distributions and estimators for extreme values based on a fixed number r > = 1 of the largest annual events are presented. The method of estimation was numerical maximum likelihood. In this paper, we consider the robust estimation of parameters in such families of distributions. The estimation technique, which is based on optimal B-robust estimates, will assign weights to each observation and give estimates of the parameters based on the data which are well modeled by the distribution. Thus, observations which are not consistent with the proposed distribution can be identified and the validity of the model can be assessed. The method is illustrated on Venice sea level data.     

Large-Eddy Simulation of Turbulent Flow Over a Rough Surface

A family of wall models is proposed that exhibits moresatisfactory performance than previousmodels for the large-eddy simulation (LES) of the turbulentboundary layer over a rough surface.The time and horizontally averaged statistics such asmean vertical profiles of windvelocity, Reynolds stress, turbulent intensities, turbulentkinetic energy and alsospectra are compared with wind-tunnel experimental data.The purpose of the present study is to obtain simulatedturbulent flows that are comparable with wind-tunnelmeasurements for use as the wind environment for thenumerical prediction by LES of source dispersion in theneutral atmospheric boundary layer.     

Turbulent Pressure Statistics in the Atmospheric Boundary Layer from Large-Eddy Simulation

We use large-eddy simulation (LES) to study the turbulent pressure field in atmospheric boundary layers with free convection, forced convection, and stable stratification. We use the Poisson equation for pressure to represent the pressure field as the sum of mean-shear, turbulence–turbulence, subfilter-scale, Coriolis, and buoyancy contributions. We isolate these contributions and study them separately. We find that in the energy-containing range in the free-convection case the turbulence–turbulence pressure dominates over the entire boundary layer. That part dominates also up to midlayer in the forced-convection case; above that the mean-shear pressure dominates. In the stable case the mean-shear pressure dominates over the entire boundary layer.We find evidence of an inertial subrange in the pressure spectrum in the free and forced-convection cases; it is dominated by the turbulence–turbulence pressure and has a three-dimensional spectral constant of about 4.0. This agrees well with quasi-Gaussian predictions but is a factor of 2 less than recent results from direct numerical simulations at moderate Reynolds numbers. Measurements of the inertial subrange pressure spectral constant at high Reynolds numbers, which might now be possible, would be most useful.     

The role of diapycnal mixing for the equilibrium response of thermohaline circulation

Using a zonally averaged, one-hemispheric numerical model of the thermohaline circulation, the dependence of the overturning strength on the surface equator-to-pole density difference is investigated. It is found that the qualitative behavior of the thermohaline circulation depends crucially on the nature of the small-scale vertical mixing in the interior of the ocean. Two different representations of this process are considered: constant vertical diffusivity and the case where the rate of mixing energy supply is taken to be a fixed quantity, implying that the vertical diffusivity decreases with increasing stability of the water column. When the stability-dependent diffusivity parameterization is applied, a weaker density difference is associated with a stronger circulation, contrary to the results for a fixed diffusivity. A counterintuitive consequence of the stability-dependent mixing is that the poleward atmospheric freshwater flux, which acts to reduce the thermally imposed density contrast, strengthens the thermally dominated circulation and its attendant poleward heat transport. However, for a critical value of the freshwater forcing, the thermally dominated branch of steady states becomes unstable, and is succeeded by strongly time-dependent states that oscillate between phases of forward and partly reversed circulation. When a constant vertical diffusivity is employed, on the other hand, the thermally dominated circulation is replaced by a steady salinity-dominated state with reversed flow. Thus in this model, the features of the vertical mixing are essential for the steady-state response to freshwater forcing as well as for the character of flow that is attained when the thermally dominated circulation becomes unstable.Responsible Editor: Jin-Song von Storch