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We explore the relation between structure and activity , structure and toxicity from electronic structure and three—dimensional conformation in order to provide theoretical foundations for predicting the activity and toxicity of these chemical compounds, researching into mechanism of action and choosing safener.

通过比较四种均三氮苯类除草剂的红外光谱特征吸收的实验值和计算值,并运用规范不变原子轨道法GIAO法在RHF/6-31G水平上计算出西玛津的δ~1H-NMR和δ~(13)C-NMR,与实验值的对比统计分析,结果表明:用RHF/6-31G优化的分子构型最佳,AM1法次之,考虑到优化时间和研究的需要,我们在研究均三氮苯类除草剂分子的结构与活性关系时,为了进行深入、精确的理论研究,采用从头算RHF/6-31G进行优化;而对于此类化合物的结构与毒性的关系研究时,更注重分子的量子化学参数的相对值而非绝对值,因而采用AM1的方法。

From sedimentary microfacies, mini-structure, fault sealing, flow units, reservoir heterogeneity, water-oil displacement experiment with real sandrock, reservoir numerical imitation and injecting and producing relation etc.

首次进行了不同开发时期储层多参数流动单元分析和建模,应用聚类分析方法提出了四级划分方案,同时提出了不同级别流动单元内剩余油的分布特征及其控制因素。

Through 2D axial symmetrical and 3D scarfed reversal nozzle calculating, the main flowfield characters were given, and compared with the experiment data for validation. Then, the program was given, which can well predict the performance of the scarfed reversal nozzle. In this paper, the flowfields of open cavities with different structures and different parameters were calculated. Some new, full and more reasonable mechanism interprets were given. We think that the essential cause of pressure oscillatory is coherent effect of wave, eddy and cavity structure, but the procedure is different with different cavity structure, it can not use single procedure to described.

通过对二维轴对称和三维斜切反喷管的计算分析,本文给出了流场的主要特征,并采用实验数据进行了验证,形成了分析斜切反喷管可靠的应用方法;本文通过对不同结构形式、不同参数的二维、三维非定常超声速开式空腔流动进行的计算分析,提出了较为全面、合理的空腔压力振荡循环机理的解释,本文认为压力脉动本质上是波、涡以及结构之间相互的干扰和耦合,但干扰的具体过程随空腔结构的不同差别较大,不能采用单一的规律进行描述。

Singular linear systems; Iterative methods;AOR method; JOR method; Rank deficient least squares problems;Semiconvergence; Optimum parameters; P-cyclic matrix; Consistently ordered matrix; Preconditioning; Matrix pencil; Eigenvalue bounds; Support number

奇异线性方程组;迭代法;AOR 方法;JOR方法;亏秩最小二乘问题;半收敛性;最优参数;P-循环矩阵;相容次序矩阵;预处理;矩阵对;特征界;支撑数

Following from the results of sensitivity analysis of standard eigenvalue problems,the differentiability of semisimple multiple eigenvalues of nonsymmetric generalized eigenvalue problems is proved,and the derivatives of semisimple multiple eigenvalues and the series expansions of the corresponding eigenvectors are obtained.

以标准特征值问题灵敏度分析的有关结论为基础,证明了单参数非对称广义特征值问题半单重特征值的可微性,给出了特征值导数的表达式和特征向量的级数展开式。以所得结论为基础,定义了广义特征值问题半单重特征值的灵敏度,给出了确定矩阵对中敏感元素的方法

SO3 is fixed in ashes at 850~900℃, and it exists in Ⅱ-CaSO4 and has different solubility with the natural anhydrite and the plaster calcined at 400℃. It is the first time to prove that the particles of f-CaO is coated withⅡ-CaSO4 by investigating the process of forming f-CaO, the microstructure, spathic type and optic parameter and the hydrating process.

首次从f-CaO的形成过程、颗粒微观结构、晶型和光学参数以及水化历程等方面证明了f-CaO颗粒被固硫产物无水硫酸钙包裹的颗粒特征,f-CaO颗粒被Ⅱ-CaSO4包裹使其水化速度减慢和活性较低;SO3以Ⅱ-CaSO4形态存在和f-CaO颗粒被Ⅱ-CaSO4包裹均对流化床燃煤固硫渣的活性和体积稳定性产生不利影响。

It is the first time to prove that the particles of f-CaO is coated withⅡ-CaSO4 by investigating the process of forming f-CaO, the microstructure, spathic type and optic parameter and the hydrating process.

首次从f-CaO的形成过程、颗粒微观结构、晶型和光学参数以及水化历程等方面证明了f-CaO颗粒被固硫产物无水硫酸钙包裹的颗粒特征,f-CaO颗粒被Ⅱ-CaSO4包裹使其水化速度减慢和活性较低;SO3以Ⅱ-CaSO4形态存在和f-CaO颗粒被Ⅱ-CaSO4包裹均对流化床燃煤固硫渣的活性和体积稳定性产生不利影响。

The CMP record was processed by conventional flow, and stacked and deviated sections were obtained, the response characters of pinchout sand bodies are analyzed, the seismic attributes such as root-mean-square amplitude and its variation are determined as sensitivety parameters of oil and gas reservoirs, a concept seismic-geologic model of sublacustrine fan reservoir is established, by which the multiplicity and limitation are reduced for prediction, a basis is provided for seismic interpretation.

对共炮点记录进行常规处理,得到叠加和偏移剖面。分析尖灭砂体的地震响应特征,确定了均方根振幅和振幅变化率等地震属性为含油气储层敏感参数。并建立了湖底扇储集体概念化地震地质模型,减少了预测的多解性和局限性,可为地震解释提供科学依据。

The experimental method of mercury porosimetry was applied to determine the porous properties of typical mixed bio\|briquettes in two typical pore systems to overcome the limitations of past researches on the characteristics of their sulfur retention were compared to those of classical sulphuration reaction.

根据生物质型煤的孔径分布特征,建立孔隙分形结构模型,模拟相同分维的生物质型煤的孔隙率和比表面积;从孔隙分形结构的形核、生长的角度,探究生物质型煤的脱硫机理;进而得出生物质型煤分形结构存在的孔径范围,以及分维、均孔等分形几何参数与生物质质量分数的规律。

Based on the multi-target regional geochemical survey for surficial soil in Hetao area,Inner Mongolia,the background value of soil is analyzed.

根据内蒙古河套地区多目标区域地球化学调查的表层土壤分析结果,进行河套地区各种地球化学参数的确定,特别是表层土壤背景值的确定,对研究河套地区表层土壤中各元素的地球化学特征具有极为重要的意义。

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With Death guitarist Schuldiner adopting vocal duties, the band made a major impact on the scene.

随着死亡的吉他手Schuldiner接受主唱的职务,乐队在现实中树立了重要的影响。

But he could still end up breakfasting on Swiss-government issue muesli because all six are accused of nicking around 45 million pounds they should have paid to FIFA.

不过他最后仍有可能沦为瑞士政府&议事餐桌&上的一道早餐,因为这所有六个人都被指控把本应支付给国际足联的大约4500万英镑骗了个精光。

Closes the eye, the deep breathing, all no longer are the dreams as if......

关闭眼睛,深呼吸,一切不再是梦想,犹如。。。。。。