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应用BPW91/Lanl2dz/6-31g(d)方法深入研究Al原子掺杂Fen(n≤8)团簇的基态结构和稳定性,获得较为准确的几何信息.为了消除基组误差,在Lanl2dz/6-31g(d)混合基组优化结构的基础上,应用全电子基组(6-311 g(2d,2p)进行单点计算,获得的能量与该基组全优化结果一致.通过计算发现1个Al原子很难掺杂到铁团簇结构的中间,倾向于分布在铁簇的表面,并且它的掺杂也难以改变铁簇的主体结构.对Fen-1Al团簇进行稳定性分析,二级能量差分、HOMO-LUMO能隙以及垂直电离势都一致表明Fe3Al具有特殊的稳定性.而Fe3Al金属间化合物具有优异的抗氧化、抗硫化以及耐海水等腐蚀性能,很好地支持了作者的理论结果.因此,应用密度泛函方法获得的量化参数能从原子、分子角度反映Fe-Al合金的耐腐蚀性能. 相似文献
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基于器件模拟仿真,设计了一种1.5 μm波长InGaAsP-InP晶体管激光器材料外延结构. 其多量子阱有源区置于基区非对称波导中. 仿真结果显示该外延结构能够获得较好的光场限制和侧向电流限制. 对该材料MOCVD生长研究表明,基极重掺杂接触层中Zn2+扩散将导致量子阱严重退化. 通过对其扩散过程的模拟仿真,采用平均掺杂浓度为1×1018 cm-3的梯度掺杂,有效地抑制了Zn2+向量子阱区的扩散. 所获得的外延材料在 相似文献
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通过采用Car-Parrinello分子动力学方法对掺杂Ti前后的NaAlH4(001)2×2×1超晶胞表面晶体在333 K(60 ℃)温度条件催化脱氢的空间构型做了理论研究,发现掺杂Ti的合金中AlH4团的其中两个Al—H键长分别从约1.64 (1 =0.1 nm)增大至1.74和1.93 ,而未掺杂合金表面中AlH4团的4个Al—H键长基本不变,这意味着掺杂Ti相对未掺杂的合金更易于放氢.但在模拟温度条件下并未发现Ti-Al成键趋 相似文献
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基于势流理论和时域高阶边界元方法,建立了三维完全非线性数值波浪水槽模型.利用源造波法产生入射波浪,应用五阶斯托克斯波理论给定波浪速度;采用混合欧拉-拉格朗日方法追踪流体瞬时水面,将二阶泰勒级数展开法应用于更新下一时间步的波面和速度势;通过加速势的方法准确计算自由水面速度的法向导数和物面速度势的时间导数.对完全非线性波浪进行了模拟,得到了稳定的波形.当波浪非线性较小时,与四阶Runge- Kutta法(RK4)计算结果和五阶斯托克斯波理论解均吻合良好;随着波浪非线性的增大,计算结果误差逐渐增大.通过数值试验分析,在满足精度要求的基础上,本方法计算时间略大于四阶Runge- Kutta法的四分之一,大大减少了计算量. 相似文献
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GM(1,1)模型研究及其在水质预测中的应用 总被引：1，自引：0，他引：1
对GM ( 1, 1 ) 模型原始数列进行对数变换,减缓了数据变化的趋势,并通过matlab编程实现模型计算,简化了模型计算.将模型应用于胶州湾前湾海域水质预测,结果表明,模型对于单调数列的预测精度较高,预测结果与实测值吻合较好. 相似文献
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为提高复杂区域内风暴潮的预测能力,以上海黄浦江、长江口和沿岸近海为研究对象,构建了基于浅水方程的风暴潮模型。模型运用HLLC格式计算通量,具有高空间分辨率,能够模拟风暴潮、天文潮、洪水等多重因素作用下潮水位过程变化。它采用了非结构的四边形和三角形混合网格,适合应用于跨尺度河渠和河口等区域潮汐交互作用的分析模拟。为了验证模型,开展了0012号派比安台风和0509号麦莎台风影响下的潮汐变化过程计算。结果表明,该模型能够分析天文潮和台风组合作用下的潮水位变化,能够满足风暴潮预报要求。 相似文献
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在潮流数值模拟的基础上,建立余氯的二维输运-扩散模型.并将模型应用于胶南发电厂温排水工程,预测了胶南发电厂温排水中余氯排海后在海洋中的浓度分布,并计算其造成的渔业损失量,为我国以自然水为冷却用水的企业确定水体加氯浓度和制定冷却水余氯排放标准提供科学依据,并为电厂的渔业资源补偿提供参考. 相似文献
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为研究河流入海口处盐度周期变化时铝牺牲阳极对钢结构的保护效果,测试对比了盐度固定与盐度循环条件下Q235钢有无阳极保护时的腐蚀失重和电位变化、铝牺牲阳极的电流效率。结果表明盐度循环会造成Q235钢的严重腐蚀,盐度差越大腐蚀越严重,甚至可能超过天然海水的腐蚀程度;在盐度循环条件下铝牺牲阳极对Q235钢具有良好的保护效果,但与稳定的盐度相比,阳极的消耗量增加、电流效率降低;在稳定的低盐度条件（0.5%）下,虽然铝牺牲阳极的电流效率较高,被保护的Q235钢电位足够负,但是保护效果不理想。本文通过Q235钢腐蚀失重数据检验铝牺牲阳极的保护效果,得到了不同盐度循环条件下铝牺牲阳极的初步性能数据,为河流入海口处钢结构设施的阴极保护提供了依据。 相似文献
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以电沉积方法制备了非晶态Ni-S合金,用差示扫描量热(DSC)和X-射线衍射(XRD)方法对非晶态Ni-S合金的晶化温度、晶化过程和晶体结构的转化等行为进行了研究。结果表明镀层在380K有少量Ni发生晶化,在440K发生3Ni+2S生成Ni 相似文献
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Peter J. Hanson David W. Evans David R. ColbyVincent S. Zdanowicz 《Marine environmental research》1993,36(4)
Sediment of variable mineralogical, textural and metal contaminant composition was collected from 38 estuaries along the Atlantic and Gulf of Mexico coasts of the United States and analyzed for total Al, Ag, As, Cd, Cr, Cu, Fe, Hg, Mn, Ni, Pb, Se, Si, Sn, Tl and Zn concentrations. Based on observed covariation of elements at 15 estuaries remote from contaminant inputs, linear regressions of metals on Al were used to model the metal content in baseline sediments. A geochemical model for the covariation was developed, verified and used to guide the statistical modelling approach. Comparison of metal concentrations predicted by the models with those occurring in uncontaminated geological materials suggests that baseline relationships are valid for the entire region sampled. Using these baseline relationships, sediment metal concentrations can be partitioned into natural and anthropogenic fractions. Models improve the comparability of metal levels in sediments by correcting for variable background concentrations that, if left uncorrected, only serve to increase total data variability and reduce detection of spatial and temporal differences.Examples of the application of baseline models to pollution studies are provided. A continuing decline in Pb concentrations in Mississippi River delta sediments is observed consistent with the declining use of Pb additives in gasoline since 1970. Major spatial trends in contaminant metals in sediments along the Atlantic and Gulf of Mexico coasts are noted. 相似文献
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青岛近海秋末冬初悬浮颗粒物中部分金属元素的组成与影响因素研究 总被引：2，自引：0，他引：2
2008年11月末在青岛近海和胶州湾11个站点采集表层和底层海水中的悬浮颗粒物(SPM)样品,经消解后用等离子体发射光谱法测定了Al、Ca、Fe、Mg、Mn、Ti和Ba、Co、Cr、Cu、Ni、Pb、Sr、V、Zn共15个金属元素以及P的含量,结合SPM和元素含量聚类分析的结果探讨了秋末冬初青岛近海SPM的来源以及金属元素组成的影响因素.SPM含量范围在1.7～16.1mg/L之间,平均为7.9 mg/L;SPM来源以陆源风化产物为主,生物生产有较小的贡献.SPM中Ti、Fe、Mn、Mg、Al、V、Co、Sr和Ni的含量相对恒定,且主要受陆源输入的控制;Ca和P除受陆源影响外,生物生产亦有附加贡献.离陆地相对较远的区域表层海水SPM中Pb、Zn和Ba、Cr、Cu的含量较高,特别是Pb和Zn的富集因子较大,可能受到了潜在的污染影响.Ti的恒定性以及与SPM的良好相关性代表着在青岛近海可用Ti作为颗粒物陆源指示元素,且优于Al. 相似文献
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Andrea Koschinsky Marc Van Gerven Peter Halbach 《Marine Georesources & Geotechnology》2013,31(4):375-391
Ferromanganese crusts comparable with central Pacific occurrences with respect to thickness and extension have been discovered at the Tropic Seamount in the subtropical NE Atlantic. A comparison with typical hydrogenetic crusts from a central Pacific seamount revealed lower concentration of the Mn phase with Mn, Co, Ni, Zn, and Cu but a strongly increased terrigenous input of Fe, Pb, Al, and Si in the Atlantic crusts. Growth rates are increased compared with the Pacific crusts, and crust ages average at 10 My. The old phosphatized crust generation that started to grow about 20 My ago on the Pacific seamounts is not pronounced at the Tropic Seamount. The typical hydrographic and morphological parameters for hyrogenetic crust growth have also been found at the Tropic Seamount, which implies that the Tropic Seamount crusts have developed according to the hydrogenetic growth model. There are no indications of hydrothermal influence. 相似文献
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An investigation of trace metal distributions in the Western Mediterranean Sea was carried out during the RRS Discovery cruise (July 1993) in which a transect from the Strait of Gibraltar to the Strait of Sicily was conducted. Organically complexed dissolved trace metals and their total concentrations were measured to investigate the end-members and to predict the environmental capacity of the Mediterranean for potential toxic metals. The distribution of trace metals can be accounted for by the mixing of several end-members and by some atmospheric inputs to the surface water. For Pb and Fe, the effects of the atmospheric inputs are more pronounced than for the other metals. Due to the rapid exchange of water masses, the Western Mediterranean may have the ability to assimilate the increased external inputs for some trace metals such as Cu, Cd, Ni and Zn. But the external inputs for Pb and Fe exceed the removal capacity of the Western Mediterranean and these elements may accumulate in the water column of the western basin. The C18 Sep-Pak technique and direct determination by DPASV were used to determine the amount of trace metal–organic complexes. The C18 Sep-Pak column isolates only a small fraction of trace metals except for Cu. The maximum hydrophobic fractions for the studied trace metals, except for Cd and Pb, which are not detectable, were found in the subsurface layer at all stations. This maximum may well be linked to picoplankton activity and the picoplankton, prochlorophytes may have an important role in the speciation of dissolved Cu as well as Synechococcus. These organic ligands for Cu were produced at the maximum of biological activity in the Western Mediterranean basin and seem to be accumulated at halocline level by Mediterranean hydrodynamic characteristics. However, direct determination by DPASV showed that the major part of Cu, Cd and Pb, complexed by organic materials, was not isolated by C18 Sep-Pak technique. 相似文献
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This paper investigates the use of data assimilation in coastal area morphodynamic modelling using Morecambe Bay as a study site. A simple model of the bay has been enhanced with a data assimilation scheme to better predict large-scale changes in bathymetry observed in the bay over a 3-year period. The 2DH decoupled morphodynamic model developed for the work is described, as is the optimal interpolation scheme used to assimilate waterline observations into the model run. Each waterline was acquired from a SAR satellite image and is essentially a contour of the bathymetry at some level within the inter-tidal zone of the bay. For model parameters calibrated against validation observations, model performance is good, even without data assimilation. However the use of data assimilation successfully compensates for a particular failing of the model, and helps to keep the model bathymetry on track. It also improves the ability of the model to predict future bathymetry. Although the benefits of data assimilation are demonstrated using waterline observations, any observations of morphology could potentially be used. These results suggest that data assimilation should be considered for use in future coastal area morphodynamic models. 相似文献
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《Deep Sea Research Part I: Oceanographic Research Papers》1999,46(1):149-169
Particulate fluxes of trace elements (Al, Cd, Co, Cu, Fe, Mn, Ni, P, Ti, V and Zn) in the northeast Atlantic Ocean (three positions at latitudes from 33°N to 54°N along ∼20°W) were measured using time-series sediment traps between March 1992 and September 1994. Significant variabilities of fluxes with season and depth (1000 m to maximum of 4000 m) were observed only for ‘biogenic elements’, such as Cd, Ni, Zn or P. On the other hand, we found a distinct large-scale increase of fluxes into the deep-sea traps to the south for Al, Co, Fe, Mn and V. We attribute this latitudinal gradient to the increasing influence of the Saharan dust plume. The biogenic flux decreased towards the south. This trend was clearly visible for Cd and P only. The fluxes of other ‘nutrient-like’ elements, such as Ni or Zn, exhibited a general decrease between 53°N and 33°N. We compared our sedimentation flux data with published data from the western North Atlantic basins. For this purpose we corrected the deep-sea fluxes of Cu, Mn, Ni and Zn for their lithogenic fractions on the basis of Al, with average crustal material and granitic rocks as references. The comparison indicates that these ‘excess’ fluxes are a factor of at least 2 higher in the western basins for the selected elements. Estimated fluxes are in good agreement with reported atmospheric deposition in the two areas. The noted imbalance between the non-lithogenic atmospheric input of Mn and the determined ‘excess flux’ in the deep northeast Atlantic indicates an additional input in the form of a lateral flux of dissolved Mn(II) species and scavenging onto sinking particles. With respect to the mechanism of sedimentation, a unique behaviour is noticed for the refractory elements Co, Fe, Mn, Ti and V, which were found to correlate with the vertical transport of Al (clay). The ‘excess’ fluxes of Cu, Ni and Zn are linearly related to Corg, whereas the overall relation of Cd to P fluxes exhibits a molar Cd/P ratio of 2.0×10-4, which is close to the ratio in the dissolved fractions in the northeast Atlantic. 相似文献
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Hisaaki Sato 《Marine Georesources & Geotechnology》2018,36(7):768-780
We propose a geochemical parameter, “metal flux” in evaluating hydrogenetic Co-rich ferromanganese crust deposits in the Pacific seamount area, that is based on physical, chemical, and geological characterization of the integrated growth piles of crusts. We calculated the metal flux for fifteen sites from different depths ranging between 900-6000m from different seamounts. The secular and areal variations of metal flux indicate a strong geological controls, and also can be a reliable tool for estimating an economic potential of the crusts. The Co flux decreases with increasing water depth, followed by almost constant flux of Ni and Mn. The Al and Fe fluxes vary with regions, indicating higher values in the western regions near the island arc probably related to a supply from the Asian continents. The results imply that Co, a redox sensitive metal element, is controlled by redox conditions of seawater, while Fe and Al are by terrigenous input. The metal flux reflects global and regional conditions and controls the compositional diversity of metals, thus consequently, the parameter can be a reliable powerful tool to estimate or single out more potential areas. 相似文献