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分子动力学法
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  molecular dynamics theory
     A model of melting ZA27 cast alloy was established according to molecular dynamics theory . An atomic structural model of co-existence α phase and melting ZA27 and the interface of α phase and TiAl3 were also presented by means of computer programming.
     采用分子动力学法建立了熔体ZA27合金模型,并通过计算机模拟获得α相-熔体ZA27界面、α相-TiAl3化合物界面原子集团。
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  molecular dynamics method
     In this article,we systematically review several general molecular simulation methods:quantum mechanics methods,Monte Carlo method and molecular dynamics method.
     常用的分子模拟方法有 :量子力学法、分子力学方法、蒙特卡洛法和分子动力学法
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     The heat conduction process in thin diamond film was simulated using non-equilibrium molecular dynamics method with Tersoff bond order potential.
     采用非平衡分子动力学法(NEMD),利用Tersoff势能函数,通过固定边界模型和常热流法,模拟了金刚石薄膜的微尺度导热过程.
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  “分子动力学法”译为未确定词的双语例句
     MOLECULAR DYNAMIC SIMULATION OF MELTING AND SOLIDIFICATION IN BINARY LIQUID METAL: Cu-Ag
     分子动力学法对Cu-Ag合金熔化及凝固过程的模拟
短句来源
     Numerical simulations of martensitic transformation in Ni-Al alloy
     用分子动力学法数值模拟Ni-Al合金马氏体相变
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     Computer simulation with a molecular dynamics model has been used to study the melting,crystallization,and glass transition processes of Pd in(NPT)ensemble. During the quenching process,the feature of structure transition has been observed under different cooling rates. Voronoi ployhedrons analysis has been applied to carry out TP analysis so the feature structures corresponding to crystal,liquid,and galss have been obtained.
     用分子动力学法模拟了(NPT)系综下金属Pd的一级相变和玻璃转化的整个过程,考察了不同冷却速度条件下Pd在相转变过程中的结构变化特征,用Voronoi多面体分析的方法对以上各个过程进行了拓扑分析,得出对应于晶态、液态和非晶态物质的各种特征结构,从原子尺度上解释了一级相变和玻璃转化过程中系统微观结构的变化。
短句来源
     Three-dimensional conformations of these molecules with minimum potential energies were obtained by using molecular mechanics and molecular dynamics.
     利用分子力学法和分子动力学法对这些可能的分子结构进行了模拟计算,得到了全局能量最低的分子结构三维构象。
短句来源
     Additionally,we summarize the application of molecular simulation in Molecular Biology.
     综述了分子模拟法在分子生物学中的应用 ,最后介绍了分子模拟的发展方向 ,并预测了其未来的发展趋势。 常用的分子模拟方法有 :量子力学法、分子力学方法、蒙特卡洛法和分子动力学法
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  相似匹配句对
     The Dynamics of Molecular Motor
     分子马达动力学
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     Molecular Chiral Dynamics
     分子手性动力学
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     10 ?
     分子
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     Research on Parallel Algorithms of Molecular Dynamics
     分子动力学并行算研究
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     Molecular Dynamics Method for Simulating Diffusivities
     模拟扩散系数的分子动力学
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  molecular dynamics method
Orientational ordering in the surface layer of water-methanol mixture clusters was investigated by the molecular dynamics method.
      
Abstract-Water films in the flat capillaries with ideal walls were simulated by molecular dynamics method.
      
Calculations are performed using molecular dynamics method.
      
The stability of water clusters containing nitrogen oxide molecules is studied by the molecular dynamics method.
      
The (CO2)i(H2O)10 clusters with the kinetic energy corresponding to a temperature of 233 K is simulated by the molecular dynamics method.
      
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Computer simulation with a molecular dynamics model has been used to study the melting,crystallization,and glass transition processes of Pd in(NPT)ensemble.During the quenching process,the feature of structure transition has been observed under different cooling rates.Voronoi ployhedrons analysis has been applied to carry out TP analysis so the feature structures corresponding to crystal,liquid,and galss have been obtained.More over,the microstructure in the process of melting,crystallization,and glass transition...

Computer simulation with a molecular dynamics model has been used to study the melting,crystallization,and glass transition processes of Pd in(NPT)ensemble.During the quenching process,the feature of structure transition has been observed under different cooling rates.Voronoi ployhedrons analysis has been applied to carry out TP analysis so the feature structures corresponding to crystal,liquid,and galss have been obtained.More over,the microstructure in the process of melting,crystallization,and glass transition has al so been explained on the atom scale.

分子动力学法模拟了(NPT)系综下金属Pd的一级相变和玻璃转化的整个过程,考察了不同冷却速度条件下Pd在相转变过程中的结构变化特征,用Voronoi多面体分析的方法对以上各个过程进行了拓扑分析,得出对应于晶态、液态和非晶态物质的各种特征结构,从原子尺度上解释了一级相变和玻璃转化过程中系统微观结构的变化。

Advanced theoretical-computational techniques combined with the power of computers provide an understanding of matter at the electronic and atomic scale with an unprecedented level of detail and accuracy, enabling the materials design and properties prediction to realize. Firstly in this review paper, the progress of the theoretical calculation methods has been summarized, briefly introducing band structure calculation, molecular cluster calculation, local density functional theory, bond order, interatomic potential,...

Advanced theoretical-computational techniques combined with the power of computers provide an understanding of matter at the electronic and atomic scale with an unprecedented level of detail and accuracy, enabling the materials design and properties prediction to realize. Firstly in this review paper, the progress of the theoretical calculation methods has been summarized, briefly introducing band structure calculation, molecular cluster calculation, local density functional theory, bond order, interatomic potential, embedded atom potential, N-body potential, Monte Carlo method.molecular dynamics method, pair analysis, pair distribution function. bond orientational order etc. The second part of this review paper introduces some ex.mples of application and interesting results. BYusing discrete variational X. method and molecular dynamics calculation, a number of recent new materials have been selected to study typical problems, such as electronic structure mechanism of improving the ductility of Ni3Al by alloying, new calculation method to predict the material hardness, environmental embrittlement of Co3Ti; influence of S, P and other impurities on the interface cohesion of Ni/Ni3Al; influence of H, O, Mn and V on the ductility of TiAl as well as Nb on the ductility of Ti3Al; substitution behavior of alloying elements in TiNi, TiAl and Ti3Al; alloy design of a hotcorrosion-resistant single crystal Ni-base superalloy; phase transformation under extremely rapid cooling rate or super high pressure which are very difficult to be realized by experimental methods, criterion of amorphous formation; calculation of Gibbs free energy and other thermodynamics parameters, and filling ability of metals in carbon nanotubes, etc.

先进的理论和计算技术以及结合计算机的威力,提供了在电子和原子层次上了解材料及其演化过程细节的可能性,具有无先例的准确性、使材料设计和性能预测成为可能本文首先慨括了理论计算方法的发展,扼要地介绍了能带结构计算、分子团簇计算、局域密度泛函理论、键序、原子间作用势、镶嵌原子势、N-体势、MonteCarlo法和分子动力学法、对分析技术、双体分布函数和键取向序等其次介绍了采用离散变分Xα方法和分子动力学计算方法获得的一些具体成果:如研究合金化改善Ni3Al塑性的电子结构机制;材料硬度的新计算方法;Co3Ti的环境脆性;S,P等对Ni/Ni3Al界面结合的影响;H,O,Mn和V对TiAl以及Nb对Ti3Al塑性的影响;合金元素在TiNi,TiAl和Ti3Al中的替代行为;抗热腐蚀镍基单晶合金的成分设计:实验条件很难实现的超高冷却速度和超高压下的相变行为;非晶形成的判据;Gibbs自由能等热力学参数的计算和金属填充碳纳米管的能力等。

According to the structural parameters of molecular in the narrow cut of Daqing vacuum residue separated by the super critical fluid extraction,a series of molecular structures with various side chain distribution and side chain length were constructed on the premise of keeping the same average molecular structure parameters. Three-dimensional conformations of these molecules with minimum potential energies were obtained by using molecular mechanics and molecular dynamics. The side chain distribution factor...

According to the structural parameters of molecular in the narrow cut of Daqing vacuum residue separated by the super critical fluid extraction,a series of molecular structures with various side chain distribution and side chain length were constructed on the premise of keeping the same average molecular structure parameters. Three-dimensional conformations of these molecules with minimum potential energies were obtained by using molecular mechanics and molecular dynamics. The side chain distribution factor and side chain length factor for quantitatively characterizing the molecular structures were obtained by correlating the molecular structures with their minimum potential energies. The two factors are linearly correlated with the minimum potential energies. Because the lower potential energy level results in the more stable structure and the most possible existence of molecular structure, the average molecular structures of side chain existing most possiblly in heavy oil are obtained.

根据大庆减压渣油超临界流体萃取分离窄馏分的分子结构参数,在保证侧链数和平均侧链长度不变的前提下,分别构建了一系列具有相同侧链长度但侧链分布不同的分子和具有相同侧链分布但侧链长度各异的分子。利用分子力学法和分子动力学法对这些可能的分子结构进行了模拟计算,得到了全局能量最低的分子结构三维构象。对这些三维分子结构及其与全局最低能量的关系进行了分析,分别提出了定量描述不同侧链分布结构和不同侧链长度结构与分子能量关系的侧链分布因数和侧链长度因数。这两个因数与相应的分子最低总能量呈良好的线性关系。根据分子能量越低结构越稳定及分子结构存在的可能性越大的原理,确定了存在的可能性最大的重质油平均分子侧链结构。

 
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