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The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ′(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ′(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ′(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ′(Al3Li) and so strengthen the alloy.

计算结果表明:不包含空位的偏聚晶胞的键络最强键为Al—Al键,其中Al原子的共价半径较Li原子的共价半径要大;而含空位的偏聚晶胞的最强键为Al—Li键, Al原子的共价半径要比Li原子的共价半径要小;在空位存在的情况下,由于Al原子与Li原子的电负性相差明显,促使Al和Li原子结合,倾向形成Al-Li短程序结构偏聚区,这种含空位的短程序结构很可能就是δ′(Al3Li)亚稳相的前兆结构和生长胚胎;由于Al-Li-空位有序偏聚晶胞的Al—Li键络比基体键络要强许多,因此,淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用;后续析出的δ′(Al3Li)亚稳相键络各项异性显著,键络强度明显提高;由于Al3Li与基体共格,其大量均匀弥散析出起到提升基体整体键络强度,同样对合金产生强化作用。

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ'(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ'(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ'(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ'(Al3Li) and so strengthen the alloy.

计算结果表明:不包含空位的偏聚晶胞的键络最强键为Al-Al键,其中Al原子的共价半径较Li原子的共价半径要大;而含空位的偏聚晶胞的最强键为Al-Li键,Al原子的共价半径要比Li原子的共价半径要小;在空位存在的情况下,由於Al原子与Li原子的电负性相差明显,促使Al和Li原子结合,倾向形成Al-Li短程序结构偏聚区,这种含空位的短程序结构很可能就是δ'(Al3Li)亚稳相的前兆结构和生长胚胎;由於Al-Li-空位有序偏聚晶胞的Al-Li键络比基体键络要强许多,因此,淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用;后续析出的δ'(Al3Li)亚稳相键络各项异性显著,键络强度明显提高;由於Al3Li与基体共格,其大量均匀弥散析出起到提升基体整体键络强度,同样对合金产生强化作用。

Many-body analysis was also carried out to obtain relaxation energy and many-body interaction energy (two, three, and four-body), and the most stable conformer has the basis set superposition error corrected interaction energy of -102.61 kJ/mol.

多体相互作用分析表明,最稳定的氢键结构经基组重叠误差校正后总相互作用能为-102.61 kJ/mol,驰豫能,两体与三体相互作用能对总相互作用能的贡献较大,四体相互作用能对总相互作用能有很小的贡献。

The total inter-action energy of the most stable conformer has the basis set superposition error corrected total interaction energy 99.53 kJ/mol, and many-body analysis shows that two-and three-body energies have significant contribution to the total interaction energy whereas the relaxation energies and four-body energies are small.

对8个稳定氢键结构进行多体相互作用分析表明,最稳定的氢键结构经基组重叠误差校正后总相互作用能为-99.53kJ/mol,两体与三体相互作用能对总相互作用能的贡献较大,驰豫能与四体相互作用能对总相互作用能有很小的贡献。

The accelerated algorithm of volume rendering based on textures mapping and the wavelet-based multiresolution volume rendering in network are performed by using OpenGL 3D visualization technique. From the point of view of computer graphics, 3D visualization mechanism of volume rendering based on OpenGL textures mapping is studied, including modelview transformation, projection transformation, perspective division, viewport transformation and the ways to embed textures mapping and blending in above four transformations.

利用OpenGL三维可视化技术实现了本文所提出的基于纹理映射的体绘制加速算法和网络环境下基于小波的体数据的多分辨率体绘制,并从计算机图形学的角度,研究了基于OpenGL纹理映射技术的体绘制的三维可视化流程,包括OpenGL的模视变换、投影变换、透视除法、视区变换,以及纹理的定义、映射与融合等步骤在上述四个变换中的嵌入方法。

The results showed that 69.0%of small HCC and 87.6%of large HCC had heteroploid DNA content. The difference of the rate of heteroploid between the large HCC and small HCC was statistically significant. However, no correlation was found between DNA content, pathologic staging and Vmax RI of the arterial blood flow.

结果表明:小肝癌异倍体发生率为69.0%,大肝癌异倍体发生率为 87.6%,两组间异倍体发生率有显著性差异,但内部及外周动脉血流的有无及其最大流速、阻力指数的高低与异倍体发生率、病理分级无显著相关。

Results:When wide-diameter implant or two-implant were used to replace single mandibular molar, the stress of implant-bone interface was much lower than that of standard-diameter implant restoration. Comparison between wide-diameter implant and two-implant replacement showed that the former created lower stress. The difference was more obvious under oblique loads.

结果:与单个标准直径种植体修复相比,采用单个大直径种植体或双种植体修复单个缺失下颌磨牙均可使种植体-骨界面应力值大大降低;而采用单个大直径种植体修复单个缺失磨牙时骨界面应力值相对较小,以斜向加载时更为明显。

Home position shear tests of slope rock, point loading tests and indoor AMD simulation action tests in XingQiao concave slope had show shearing strength and coherence between body layers of quartz sandstone decrease by 13.2%~21.3% after attacked by AMD, the angle of internal friction between layers is decreased by 5.0%~7.5%, in general, AMD affects the rocks mechanical property at range of 60~100m interior the perpendicular slop. Data analysis shows: 1 The actions to slope are major focused on zone of weakness, shearing strength of slope foot and AMD centre are reduced by 52% and 64.7% separately. 2 The explosion stress wave of long distance field has obviously increasing influence to disturbance amplitude value of slope with increasing of the slope height and distance, the response of the top of slope and fault region are obvious as well as damage effect; the foot of slope is with smallest disturbance amplitude value, the disturbance amplitude value of the step close to free face is obviously bigger than the interior of slope. 3 With the coupling effect of the AMD and explosion loading, the stress distribution inside of slope mainly presents characters of explosion stress field; the area affected by AMD becomes a weak area of shearing stress.

新桥深凹露天矿边坡岩体的原位剪切试验、点载荷试验、室内模拟AMD作用试验表明:AMD蚀化后的石英砂岩,岩体层面间的抗剪强度和粘聚力减小的幅值约为13.2%~21.3%;层面间内摩擦角减小幅值在5.0%~7.5%之间;AMD一般影响垂直边坡体内部在60~100m范围内的岩体力学性质数值分析表明:AMD对边坡体的作用主要集中在弱化区域内,边坡体的底脚和AMD作用中心区域的剪切应力减少了52.0%和64.7%;(2)随着边坡体高度和距离的增加,远场爆炸应力波对边坡扰动幅值的增加趋势明显,边坡顶部和断层部位的响应突出,损伤效应明显;边坡底脚扰动幅值最小,临空面附近台阶的扰动幅值明显大于边坡体内部;(3)AMD与爆破荷载耦合作用后,边坡体内部的应力分布主要呈现出爆炸应力场的特征,AMD影响区域形成了一个剪切应力弱区。

The central 5, 5'-disubstituted bipyridine units of each ligand coordinate theNi or Fe ion, while all the terminal 6-monosubstituted bipyridine units of the ligands keep free of coordination, as the result trinuclear triple-stranded helicate 〓 can not form. This is considered to be caused by the steric hindrance of the methylene substituents α to the chelating nitrogens of the terminal bipyridine units and the strain caused by linkage mode.

配体L〓与Ag作用得到〓,两个配体链相互缠绕着两个Ag离子周围形成双股螺旋结构并以头尾式排列(见图3),由于配体中位于配位N原子α或β位的末端甲基或次甲基取代基的空间位阻阻碍了头对头式异构体的形成,也正是由于配体头尾式排列而使Ag双股螺旋得以形成,这一结果表明该螺旋体的组装过程中自发地采取了空间阻碍尽可能小的那个构型。

The new calculation method of structural surfaces with different scales is given on the basis of block discrete element method in which contacts face to face. Moreover, a new discrete element model for simulating rock and soil blasting problem is built. The elements of new model can be split by itself in the program. There are small scale blocks around the charge, and large scale blocks are adopted in far zone.

在块体离散元面-面接触的基础上,给出不同尺度结构面的计算方法,建立离散元对岩土爆破模拟的计算模型,实现块体白分裂计算程序,在药包附近采用小尺度块体,远区采用大尺度块体,可以更为准确地描述爆破载荷下岩体结构面的尺寸效应。

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