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原理分子动力学
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  initio molecular dynamics
     Ab initio molecular dynamics are used to study the diffusion mechanism of Li motion in copper thin film.
     利用第一性原理分子动力学方法,研究了铜薄膜中锂离子的输运机制。
短句来源
     By using the ab initio molecular dynamics method, we have studied the struc-tural properties of liquid gallium at high temperature and high density.
     采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。
短句来源
  “原理分子动力学”译为未确定词的双语例句
     This paper presents ab initio studies on the system of bulk lithium doped by hydrogen atom, for understanding the role how impurity and external pressure influence its structure and properties of metal lithium.
     本文采用第一原理分子动力学方法,研究了体材料金属锂中掺杂氢原子的稳定结构形式,在稳定结构下采用密度泛函理论中的赝势-平面波方法计算了体系的能带结构和介电响应特性,研究了压力导致的电子结构和介电响应规律。
短句来源
     We present an optimum valence bond scheme to study stable geometric structures o f clusters, by combining the characteristics of valence bonds and the first-principle molecular dynamics simulation.
     根据团簇价键结构的特点 ,结合第一原理分子动力学模拟 ,提出价键优选法 ;
短句来源
     First-principle molecular dynamics study of clusters:optimum valence bond scheme
     团簇的第一原理分子动力学计算研究:价键优选法
短句来源
     Based on the first principles calculations, the heavy Cr ions at the Li site in LiFePO4 will block the one-dimensional diffusion pathway of Li ions in the lattice of the cathode material.
     通过第一性原理分子动力学计算,得出Cr在Li位掺杂将阻塞Li离子的一维输运通道的结论。
     STRUCTURAL PROPERTIES OF LIQUID GALLIUM AT HIGH TEMPERATURE AND HIGH PRESSURE-----AN ab initio MOLECULAR DYNAMICS STUDY
     高温及高压下液体镓的结构——第一性原理分子动力学方法研究
短句来源
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  相似匹配句对
     Molecular Chiral Dynamics
     分子手性动力学
短句来源
     Quasi-molecular Dynamics
     准分子动力学
短句来源
     The Basic Principles and Methods of Molecular Dynamics Simulation
     分子动力学模拟基本原理和主要技术
短句来源
     The basic principle and algorithm of molecular dynamics simulation are firstly analyzed,then the application of molecular dynamics simulation on material science are reviewed.
     本文分析了分子动力学模拟的基本原理和算法;
短句来源
     Analysis of the Principle of Dynamics in High Jump
     跳高的动力学原理分析
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  initio molecular dynamics
ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based onab initio molecular dynamics.
      
For the larger sizes we perform a simulated annealing based on the ab-initio Molecular Dynamics.
      
Temperature-induced structural transitions and vibrational properties of microclusters: ab-initio molecular dynamics studies
      
We present the results of ab-initio molecular dynamics studies of selected microclusters of sodium, silicon and magnesium at finite temperatures, and especially discuss those obtained around room temperature.
      
We describe the results of extensiveab initio molecular dynamics calculations of the properties of fullerenes and microtubules.
      
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The ab-initio molecular dynamics method and simulated annealing technique have been used to study the structural properties of small gallium clusters. We have found a transition from planar to nonplanar structure at n = 5. Ga2 molecule and zig-zag chain are building blocks of gallium clusters.

用第一性原理分子动力学方法和模拟退火技术研究了镓原子集团(n≤8)的平衡结构,并与可得到的实验数据进行了比较。随着原子数的增加,发现在n=5时结构发生了从二维到三维的变化。所有集团可看作为由镓分子和原子链两种结构单元所构成,这两种结构单元分别出现在固相α-Ga和亚稳相β-Ga中。

The electronic structures of solid gallium have been calculated by ab-initio moleculardyna-mics, the results are good in agreement with experiments. The results show that β-Ga, Ga-11,. fcc-Ga are metallic-like, but in α-Ga there is a covalent bond existing between the nearest neighbours. The phase stability of solid gallium has been also discussed.

本文采用第一性原理分子动力学方法,在让原子得到充分弛豫后,计算了固体镓的电子结构。结果与实验相符合。通过计算总能随体积的变化,讨论了零温下固体镓的相稳定性。结果表明在α-Ga中,最近邻原子之间存在共价性从而导致电阻各向异性,而镓的其它相均为良好的金属。

By using the ab initio molecular dynamics method, we have studied the struc-tural properties of liquid gallium at high temperature and high density. The obta-ined results are in agreement with experimental data, and we found the coexistence of metallic and covalent characters in liquid gallium. We have also discussed the shoulder in the structure factor from the energy point of view.

采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。结果与有关实验事实相符合,发现液体镓中仍残留着共价键相结合的镓分子,随着密度的增加,结构因子主峰右边逐渐发展成为一肩膀。并从能量角度讨论了液体镓结构因子中出现肩膀的物理原因。

 
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