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molecule simulation
相关语句
  分子模拟
     Some programs, including MCCE, Delphi and Pymol, were used for the molecule simulation calculation.
     采用程序包MCCE、Delphi和Pymol等进行分子模拟计算。
短句来源
     The charge on S atom of sulfide, calculated by using molecule simulation, was correlated to the sulfur adsorption capacity.
     同时采用分子模拟方法计算了各含硫化合物中硫原子上的电荷数,并将硫原子上的电荷数与各含硫化合物的穿透吸附容量相关联,对[Ga]AlY分子筛的吸附脱硫机理进行了深入研究;
短句来源
     This studies were established on the platform of two molecule simulation softwares provided by Tripose Inc. ? Alchemy 2000 system and Sciprotein structure prediction system. Based on them, selective COX-2 inhibitor was designed and studied.
     本研究采用美国Tripos公司提供的分子模拟软件Alchemy2000桌面操作系统及Sciprotein蛋白质结构预测应用软件,进行了选择性环氧合酶-2(COX-2)抑制剂的设计研究,以期为发掘高选择性COX-2抑制剂提供线索。
短句来源
     Employing computer aided molecule simulation, the conformations of 2 (4 aminocarbonyl 2 thiazoyl) 1,4 anhydro L xylitols and their fluorine derivatives have been studied. The results obtained from calculation show that these novel isomeric C nucleosides favor the S conformation. NMR study and crystal X ray analysis of these compounds coincidentally point to S type furanose conformation.
     计算机分子模拟方法研究了2-(4-氨酰基-2-噻唑基)-1,4-脱水-L-木糖醇及其氟代衍生物的糖基构象.计算结果显示,6个碳核苷类似物的糖基构象均为S型.核磁共振谱和晶体X射线衍射结果与计算结果相吻合.
短句来源
     Molecule Simulation and Characterization of Nanohybrid Films Microstructure and Electronical Properties
     纳米杂化薄膜微结构分子模拟与表征及电性能
短句来源
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  “molecule simulation”译为未确定词的双语例句
     Molecule Simulation was performed to investigate the formation mechanism of active species in the initiation step of ethy-lene polymerization catalyzed by the titanium complex [O, N] CpTiMeCl with MAO activation, where [0, N] is 8-oxyl-quino-line ( [C10H8NO]) .
     利用分子模拟技术探讨了钛配合物[O,N]CpTiMeCl(其中[O,N]为2-甲基-喹啉-8-氧基[C_10H_8NO])在助催化剂甲基铝氧烷(MAO)作用下催化烯烃聚合过程中形成活性中心的一般反应历程。
短句来源
     Study on Dielectric Property with Temperature Based on the Molecule Simulation Technique
     基于分子模拟的二氧化硅介电常数温度特性规律的研究
短句来源
     Molecule simulation technique has introduced to research dielectric property in order to solve the difficulties in measuring dielectric property under different temperature and analyzed the relationship between microstructure and dielectric property.
     作者将分子模拟技术应用于材料介电性能研究中,以了解介电常数随温度变化规律的问题,从而有效地分析相关的微观结构特性.
短句来源
     The dripping points of lubricating greases were forecasted by molecule simulation. The hydrogen bond length between the soap molecules and molecular bulk modulus of the soap in lubricating greases were also calculated.
     采用分子模拟技术对润滑脂滴点进行了初步预测,并计算了润滑脂中各种金属皂分子间氢键键长和分子体积模量。
短句来源
     Hydrogen adsorption in carbon nanofibres termed platelet has been simulated with molecule simulation method in the paper.
     本文利用分子模拟的方法模拟了氢气分子在平板状碳纳米纤维中的吸附。
  相似匹配句对
     The Calculational Simulation of Molecule Reaction Dynamics
     分子反应动力学计算机模拟
短句来源
     Application of Molecule Structure's Simulation Based on VRML
     基于VRML的分子结构仿真应用
短句来源
     Simulation of Wave
     海浪的模拟仿真
短句来源
     Statistical Simulation
     统计模拟
短句来源
     Isospectral Molecule
     同谱分子
短句来源
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Based on APW method,this paper caculates the electric energy band, statedensity and total energy of vitriol,titanium and their compounds. Accordingto the cubic, relation of total energy to the unit original cell,lattice constant,substance model constant and crystal structure under balance are gained andcompared with the experiment result. The caculation result of this paper canbe directly applied in the formation of tightly-strained function and multi-modal function,hence sets foundation for molecule simulation....

Based on APW method,this paper caculates the electric energy band, statedensity and total energy of vitriol,titanium and their compounds. Accordingto the cubic, relation of total energy to the unit original cell,lattice constant,substance model constant and crystal structure under balance are gained andcompared with the experiment result. The caculation result of this paper canbe directly applied in the formation of tightly-strained function and multi-modal function,hence sets foundation for molecule simulation.

本文采用缀加平面(APW)波法计算了钒,钛及其化合物的包子能带,态密度,和总能量,并由总能量与单位原胞的体积关系,获得了晶格常数,体模常数和平衡状态下的晶体结构,并与实验结果进行了比较,本文的计算结果可直接应用于紧束缚势函数或多体势函数的构造,为分子模拟打下基础.

Employing computer aided molecule simulation, the conformations of 2 (4 aminocarbonyl 2 thiazoyl) 1,4 anhydro L xylitols and their fluorine derivatives have been studied. The results obtained from calculation show that these novel isomeric C nucleosides favor the S conformation. NMR study and crystal X ray analysis of these compounds coincidentally point to S type furanose conformation.

计算机分子模拟方法研究了2-(4-氨酰基-2-噻唑基)-1,4-脱水-L-木糖醇及其氟代衍生物的糖基构象.计算结果显示,6个碳核苷类似物的糖基构象均为S型.核磁共振谱和晶体X射线衍射结果与计算结果相吻合.

Molecule Simulation was performed to investigate the formation mechanism of active species in the initiation step of ethy-lene polymerization catalyzed by the titanium complex [O, N] CpTiMeCl with MAO activation, where [0, N] is 8-oxyl-quino-line ( [C10H8NO]) . ADF quantum-mechanical calculations suggest that negative charge dispersion in MAO macroanions makes the formation of free cationic species more easy. The reaction of ethylene coordination to the titanium cation is exothermic ( -2.76kcal/mol) ,...

Molecule Simulation was performed to investigate the formation mechanism of active species in the initiation step of ethy-lene polymerization catalyzed by the titanium complex [O, N] CpTiMeCl with MAO activation, where [0, N] is 8-oxyl-quino-line ( [C10H8NO]) . ADF quantum-mechanical calculations suggest that negative charge dispersion in MAO macroanions makes the formation of free cationic species more easy. The reaction of ethylene coordination to the titanium cation is exothermic ( -2.76kcal/mol) , and the stabilization of cationic species promotes the ion-pair separation. Free AlMe3 tends to be coordinated to MAO through oxygen atoms as well as by methyl bridges to form adducts. The chlorine-bridged adduct formed by the complex with MAO is more stable than the oxygen-coordinated adduct. The presence of AlMe3 in MAO not only protects the acidic cocatalytic sites, but also plays an important role in stabilization of the complex/MAO adducts.

利用分子模拟技术探讨了钛配合物[O,N]CpTiMeCl(其中[O,N]为2-甲基-喹啉-8-氧基[C_10H_8NO])在助催化剂甲基铝氧烷(MAO)作用下催化烯烃聚合过程中形成活性中心的一般反应历程。量子力学计算表明,MAO大阴离子对负电荷的分散作用使形成金属阳离子的过程更加容易;乙烯单体与金属阳离子中心的配位反应是放热反应(-2.76kcal/mol),即乙烯能够稳定金属阳离子,促进分离离子对的形成;AlMe_3更易与MAO中氧原子作用形成加合物,而不是形成二甲基桥加合物;金属阳离子与MAO形成的氯桥加合物比形成与氧原子配位的加合物要稳定。计算结果表明,MAO中含一定量的AlMe_3可以保护助催化酸性位,并对金属阳离子与MAO的加合物起着稳定化作用。

 
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