农业污染物在多孔介质中迁移的研究进展

为有效地预测和控制农业污染物对土壤及地下水资源的污染 ,需要建立相应的数学模型。在数学模型的应用中 ,模型参数的确定是关键。本文简要回顾了农业污染物在多孔介质迁移模型研究的进展 ,指出了各自的适用条件及存在的问题。

遵义市岩溶水地下水流和污染物运移数值模拟研究

地下水数值模拟技术已成为评估人类活动对地下水质和量的影响、评价地下水资源、预测地下水污染发展趋势等的最主要的方法和手段。喀斯特含水层由于含水介质和地下水流场的非均质性和各向异性，对其进行地下水流的数值模拟一直是水文地质学界的难题。 遵义市地处我国西南喀斯特发育区，为贵州省第二大工业城市，属重度缺水地区，地下水资源的开发利用极大缓解了区内的缺水危机。但长期以来，由于对地下水资源的开发利用缺乏合理的统筹规划和强有力的管理，引发了一些环境地质问题，如地下水降落漏斗、岩溶塌陷、地下水质恶化等。因此选择遵义市进行地下水流和污染物运移数值模拟研究具有理论和实际意义。 通过ArcGIS平台建立了研究区的水文地质信息数据库，对研究区地下水的水位动态以及水化学特征做了简单分析。概要总结和阐述了高桥－河溪坝块段的自然地理、地质概况和水文地质条件，建立了水文地质概念模型；在水文地质概念模型的基础上，利用Groundwater Vistas软件建立了枯水期和丰水期的二维非均质各向异性稳定流模型，三维有限差分地下水流模拟程序MODFLOW用于模拟地下水水流，三维溶质运移模块MT3DMS用于模拟污染物在对流弥散情况下的迁移。根据分析和模拟结果可以得出如下几点结论： 1、基岩裂隙水水位峰值滞后大气降水峰值2～3个月，属渐峰型动态；岩溶水水位、地下河出口和泉流量变化步调与降水强度一致，对降水响应敏感。 2、对NH4+、NO3-、NO2-、SO42-、Mn五种组分含量进行了时空分析，结果表明地下水污染物的含量可能受人为活动输入物质的不均匀性和降雨等各方面因素控制，各组分每年的污染面积不一致，没有明显的规律性；受污染的一般是岩溶水，尤其是在石灰岩溶洞、地下河强烈发育而三废排放量大的居民集中地区面积较大。 3、为了有效地进行地下水资源管理，论文对高桥－河溪坝岩溶含水系统进行了一定的概化，将岩溶含水介质近似作为等价多孔介质（Equivalent Porous Media, EPM）模型来进行研究，采用MODFLOW的六个子程序模拟含水层系统的源汇项：降水子程序包RCH模拟降水入渗量、井流子程序包WEL模拟抽水量、通用水头子程序包GHB模拟侧向补给/排泄量、排水沟渠子程序包DRN模拟地下河出口流量、河流子程序包RIV模拟河流与地下水的交换量和已知水头边界子程序包CHD。从水位观测点和地下水位等势面两者结合来校正模型，结果表明能够达到相应国家标准规定的要求。因此EPM模型是可以适用于我国西南喀斯特地区的地下水流模拟的。 4、通过稳定流模型识别了枯水期和丰水期的渗透系数。在高桥和茅草铺附近渗透系数较高，枯水期介于100～400 m/d，而丰水期在高桥最高可达到3220m/d；其余单元渗透系数低于100 m/d，大多数小于10m/d。总体来说，由于丰水期含水层的饱水度大，渗透系数要高于枯水期。 5、通过地下水均衡计算，确定了各补给项和排泄项的水量。枯水期最重要的补给来源是研究区东北角的侧向补给量，占总补给量的70％，人工开采是最大的排泄项；丰水期最重要的补给源是西部的已知水头边界，占总补给量的49％，东北角的侧向补给量是第二补给源，占39％，地下河出口是最主要的排泄方式，达到排泄总量的74％。 6、对水文地质参数和源汇项敏感度分析的结果表明，不管是枯水期还是丰水期，对研究区水位影响最大的是渗透系数，外部源汇项中则是抽水量对地下水流形态的影响最大。 7、研究区岩溶地下水流速很大，污染物的运移是一个对流占绝对优势的问题，弥散的作用则相对很小。通过在茅草铺地区假设污染源，用MT3DMS程序模拟了地下水污染物在时间和空间上的迁移特征。结果发现：污染羽的形状和扩散方位主要受地下水流场的控制，而污染物的浓度与水量多少相关。

Growth of Silicon Carbide Bulk Crystals by Physical Vapor Transport Method and Modeling Efforts in the Process Optimization

Silicon carbide bulk crystals were grown in an induction-heating furnace using the physical vapor transport method. Crystal growth modeling was performed to obtain the required inert gas pressure and temperatures for sufficiently large growth rates. The SiC crystals were expanded by designing a growth chamber having a positive temperature gradient along the growth interface. The obtained 6H-SiC crystals were cut into wafers and characterized by Raman scattering spectroscopy and X-ray diffraction, and the results showed that most parts of the crystals had good crystallographic structures.

Thermoelastic Stresses in SiC Single Crystals Grown by the Physical Vapor Transport Method

A finite element-based thermoelastic anisotropic stress model for hexagonal silicon carbide polytype is developed for the calculation of thermal stresses in SiC crystals grown by the physical vapor transport method. The composite structure of the growing SiC crystal and graphite lid is considered in the model. The thermal expansion match between the crucible lid and SiC crystal is studied for the first time. The influence of thermal stress on the dislocation density and crystal quality is discussed.

Modeling Ammonothermal Growth of GaN Single Crystals: The Role of Transport

Single crystal gallium nitride (GaN) is an important technological material used primarily for the manufacture of blue light lasers. An important area of contemporary research is developing a viable growth technique. The ammonothermal technique is an important candidate among many others with promise of commercially viable growth rates and material quality. The GaN growth rates are a complicated function of dissolution kinetics, transport by thermal convection and crystallization kinetics. A complete modeling effort for the growth would involve modeling each of these phenomena and also the coupling between these. As a first step, the crystallization and dissolution kinetics were idealized and the growth rates as determined purely by transport were investigated. The growth rates thus obtained were termed ‘transport determined growth rates’ and in principle are the maximum growth rates that can be obtained for a given configuration of the system. Using this concept, a parametric study was conducted primarily on the geometric and the thermal boundary conditions of the system to optimize the ‘transport determined growth rate’ and determine conditions when transport might be a bottleneck.

Wind Tunnel Experimental Investigation Of Sand Velocity In Aeolian Sand Transport

Sand velocity in aeolian sand transport was measured using the laser Doppler technique of PDPA (Phase Doppler Particle Analyzer) in a wind tunnel. The sand velocity profile, probability distribution of particle velocity, particle velocity fluctuation and particle turbulence were analyzed in detail. The experimental results verified that the sand horizontal velocity profile can be expressed by a logarithmic function above 0.01 in, while a deviation occurs below 0.01 m. The mean vertical velocity of grains generally ranges from -0.2 m/s to 0.2 m/s, and is downward at the lower height, upward at the higher height. The probability distributions of the horizontal velocity of ascending and descending particles have a typical peak and are right-skewed at a height of 4 turn in the lower part of saltation layer. The vertical profile of the horizontal RMS velocity fluctuation of particles shows a single peak. The horizontal RMS velocity fluctuation of sand particles is generally larger than the vertical RMS velocity fluctuation. The RMS velocity fluctuations of grains in both horizontal and vertical directions increase with wind velocity. The particle turbulence intensity decreases with height. The present investigation is helpful in understanding the sand movement mechanism in windblown sand transport and also provides a reference for the study of blowing sand velocity. (C) 2007 Elsevier B.V All rights reserved.

A non-equilibrium sediment transport model for rill erosion

Sediment transport in rill flows exhibits the characteristics of non-equilibrium transport, and the sediment transport rate of rill flow gradually recovers along the flow direction by erosion. By employing the concept of partial equilibrium sediment transport from open channel hydraulics, a dynamic model of rill erosion on hillslopes was developed. In the model, a parameter, called the restoration coefficient of sediment transport capacity, was used to express the recovery process of sediment transport rate, which was analysed by dimensional analysis and determined from laboratory experimental data. The values of soil loss simulated by the model were in agreement with observed values. The model results showed that the length and gradient of the hillslope and rainfall intensity had different influences on rill erosion. Copyright (c) 2006 John Wiley & Sons, Ltd.

A New Model for Sediment Transport

The problem of predicting sediment transportation by water waves is treated analytically with the rate of wave energy dissipation or wave damping. With resorting to the theory of shallow water waves and the basis of Yamamoto’s Coulomb-damped poroelastic model, the Boussinesq-type equation has been derived over a variation depth bed. For convenience Cnoidal wave is just discussed, The Cnoidal wave with complex wave length and wave velocity, which are as a function of wave frequency, water depth, permeability, Poisson’s ratio and complex elastic moduli of bed soil, is applied to analyse the rate of sediment transportation. Considering the sediment transportation depended on the shear stress near-bed or the horizontal velocity, the conclusion of Yamamoto’s experiment in clay bed has been extended to general situation. It could be figured out that the model should provide a method to avoid the undistinguishable factors during sediment transport processes and relate mass transport with the sediment peculiarities.

Transport Phenomena in Ammonothermal Growth of Gallium Nitride

GaN can be used to fabricate blue/green/UV LEDs and high temperature, high power electronic devices. Ideal substrates are needed for high quality III-nitride epitaxy, which is an essential step for the manufacture of LEDs. GaN substrates are ideal to be lattice matched and isomorphic to nitride-based films. Bulk single crystals of GaN can be grown from supercritical fluids using the ammonothermal method, which utilizes ammonia as fluid rather than water as in the hydrothermal process. In this process, a mineralizer such as amide, imide or azide is used to attack a bulk nitride feedstock at temperatures from 200 - 500癈 and pressures from 1 - 4 kbar. Baffle design is essential for successful growth of GaN crystals. Baffle is used to separate the dissolving zone from the growth zone, and to maintain a temperature difference between the two zones. For solubility curve with a positive coefficient with respect to temperature, the growth zone is maintained at a lower temperature than that in the dissolving zone, thus the nutrient becomes supersaturated in the growth zone. The baffle opening is used to control the mixing of nutrients in the two zones, thus the transfer of nutrient from the lower part to the upper part. Ammonothermal systems have been modeled here using fluid dynamics, thermodynamics and heat transfer models. The nutrient is considered as a porous media bed and the flow is simulated using the Darcy-Brinkman-Forchheimer model. The resulting governing equations are solved using the finite volume method. We investigated the effects of baffle opening and position on the transport phenomena of nutrient from dissolving zone to the growth zone. Simulation data have been compared qualitatively with experimental data.

Growth of Silicon Carbide Bulk Crystals by Physical Vapor Transport Method and Modeling Efforts in the Process Optimization

Silicon carbide bulk crystals were grown in an induction-heating furnace using the physical vapor transport method. Crystal growth modeling was performed to obtain the required inert gas pressure and temperatures for sufficiently large growth rates. The SiC crystals were expanded by designing a growth chamber having a positive temperature gradient along the growth interface. The obtained 6H-SiC crystals were cut into wafers and characterized by Raman scattering spectroscopy and X-ray diffraction, and the results showed that most parts of the crystals had good crystallographic structures.

Transport Properties And Induced Voltage In The Structure Of Water-Filled Single-Walled Boron-Nitrogen Nanotubes

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes

Density functional theory/molecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration the diffusion coefficient the dipole orientation and the density distribution and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.

Solute transport in nanochannels with roughness-like structures

Newfound attention has been given to solute transport in nanochannels. Because the electric double layer (EDL) thickness is comparable to characteristic channel dimensions, nanochannels have been used to separate ionic species with a constant charge-to-size ratio (i.e., electrophoretic mobility) that otherwise cannot be separated in electroosmotic or pressure- driven flow along microchannels. In nanochannels, the electrical fields within the EDL cause transverse ion distributions and thus yield charge-dependent mean ion speeds in the flow. Surface roughness is usually inevitable during microfabrication of microchannels or nanochannels. Surface roughness is usually inevitable during the fabrication of nanochannels. In the present study, we develop a numerical model to investigate the transport of charged solutes in nanochannels with hundreds of roughness-like structures. The model is based on continuum theory that couples Navier-Stokes equations for flows, Poisson-Boltzmann equation for electrical fields, and Nernst-Planck equation for solute transports. Different operating conditions are considered and the solute transport patterns in rough channels are compared with those in smooth channels. Results indicate that solutes move slower in rough nanochannels than in smooth ones for both pressure- driven and electroosmotic flows. Moreover, solute separation can be significantly improved by surface roughness under certain circumstances.

Ballistic Electron Transport In Hybrid Ferromagnet/Two-Dimensional Electron Gas Sandwich Nanostructure: Spin Polarization And Magnetoresistance Effect

We have theoretically investigated ballistic electron transport through a combination of magnetic-electric barrier based on a vertical ferromagnet/two-dimensional electron gas/ferromagnet sandwich structure, which can be experimentally realized by depositing asymmetric metallic magnetic stripes both on top and bottom of modulation-doped semiconductor heterostructures. Our numerical results have confirmed the existence of finite spin polarization even though only antisymmetric stray field B-z is considered. By switching the relative magnetization of ferromagnetic layers, the device in discussion shows evident magnetoconductance. In particular, both spin polarization and magnetoconductance can be efficiently enhanced by proper electrostatic barrier up to the optimal value relying on the specific magnetic-electric modulation. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3041477]