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分子动力学程序
相关语句
  molecular dynamics code
     PARALLELIZATION AND OPTIMIZATION FOR A TWO DIMENSIONAL MOLECULAR DYNAMICS CODE(MDP)
     二维分子动力学程序(MDP)的并行与优化
短句来源
     The molecular dynamics code MDCASK is reported in this paper. It is running in parallel environment.
     本文报道了模拟材料辐照损伤的分子动力学程序MDCASK,其运行环境为MPI并行环境。
短句来源
  “分子动力学程序”译为未确定词的双语例句
     The comparison of the computed results with others' indicated the validity of the written program.
     通过将模拟结果与前人所得结论进行比较,验证所编制分子动力学程序的正确性。
短句来源
     In order to choose potential parameters we calculated the equations of state for KCI and NaCI at O K and studied pressure-induced polymorphous transitions from fee to (bcc).
     为了选取合理的势参数,利用了分子动力学程序在T=0时的性质,计算了NaCl和KCl晶体的零温状态方程,研究了它们在压力作用下发生的多形性相变。
短句来源
     The calculated results are in agreement with experimental data very well.
     用自编的分子动力学程序(三维连续势)对Ar的物态方程作了较详细计算,得到了与实验相一致的结果,
短句来源
     The dynamic process of micro particle ejection from shock impacted metal with grooved surface is investigated by molecular dynamics simulation using a hybrid tight binding like potential.
     利用二维分子动力学程序 ,结合类紧束缚杂化多体势 ,研究冲击载荷下金属表面包含沟槽型缺陷的微喷射动力学过程 .
短句来源
     A new paralleled first-principle program has been introduced in this paper.
     本文介绍一种新的并行化第一原理分子动力学程序
短句来源
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  相似匹配句对
     The Dynamics of Molecular Motor
     分子马达动力学
短句来源
     Molecular Chiral Dynamics
     分子手性动力学
短句来源
     10 ?
     分子
短句来源
     A program adopting the H.Cross iterative method is suggested.
     该程序采用H.
短句来源
     A Disk Copy Program
     磁盘拷贝程序
短句来源
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  molecular dynamics code
Parallelization and performance tuning of molecular dynamics code with OpenMP
      
A traditional sequential molecular dynamics code is anatomized to find the data dependence segments in it, and the two different methods, i.
      
We use the molecular dynamics code DAMSEL to predict the velocity distributions for beam and lattice atoms after bombardment of Ti-D "foils" of thickness 20.86 ? by 300 keV (D2O)100 cluster ions.
      
However, the perspective is necessarily quite narrow and most of the examples are taken from the author's implementation of a large-scale molecular dynamics code on the BBN-TC2000 at LLNL.
      
Starting from the sequential version of a well known molecular dynamics code, we developed a new parallel implementation that exploited the multiple levels of parallelism present in the Blue Gene/C cellular architecture.
      
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In this paper, temperature-induced polymorphous transitions lor K.CI and Nad crystals at σ = σ0 are investigated using a molecular dynamics method. The change of the radial distribution function with temperature indicates that there occurs the structural transition from (bcc) to (fcc).In order to choose potential parameters we calculated the equations of state for KCI and NaCI at O K and studied pressure-induced polymorphous transitions from fee to (bcc). The transition pressures for NaCI and KCI are 18.8 G...

In this paper, temperature-induced polymorphous transitions lor K.CI and Nad crystals at σ = σ0 are investigated using a molecular dynamics method. The change of the radial distribution function with temperature indicates that there occurs the structural transition from (bcc) to (fcc).In order to choose potential parameters we calculated the equations of state for KCI and NaCI at O K and studied pressure-induced polymorphous transitions from fee to (bcc). The transition pressures for NaCI and KCI are 18.8 G Pa and 5.9 GPa respectively, which are in agreement with the experimental results so that those potential parameters seem resonable.

本文利用分子动力学方法研究了KCl晶体在ρ=ρ_0时的温度相变。面心立方(fcc)和体心立方(bcc)两种结构的径向分布函数随温度的变化的情况表明,在高压下,发生着(bcc)结构向(fcc)结构的转变,(bcc)结构是不稳定的。为了选取合理的势参数,利用了分子动力学程序在T=0时的性质,计算了NaCl和KCl晶体的零温状态方程,研究了它们在压力作用下发生的多形性相变。计算表明,NaCl和KCl晶体将分别于18.8GPa和5.9GPa发生从(fcc)到(bcc)的多形性相变,这些值相当接近实验结果。这说明本文选用的势参数是有一定精度的。

We discussed principal problems in studying equation of state by use of mo -lecular dynamics method and calculated EOS of Ar with MD code developed by ourself (three dimension continuous potential). The calculated results are in agreement with experimental data very well.

本文讨论了用分子动力学方法研究物态方程的基本思想。用自编的分子动力学程序(三维连续势)对Ar的物态方程作了较详细计算,得到了与实验相一致的结果,

In this paper, the cryatal structure stability of metals irradiated by ion beam is investigated by molecular dynamics method with variable cell. The phase transformation process of copper, aluminium and silver metals under pressure are simulated. It is confirmed that tor Cu. Ag, Al at normal conditions fee structure is stable.In our three dimensional MD program, the leapfrog method is used and some of this difference scheme are duly revised. Through calculation, it is clear that present difference scheme spends...

In this paper, the cryatal structure stability of metals irradiated by ion beam is investigated by molecular dynamics method with variable cell. The phase transformation process of copper, aluminium and silver metals under pressure are simulated. It is confirmed that tor Cu. Ag, Al at normal conditions fee structure is stable.In our three dimensional MD program, the leapfrog method is used and some of this difference scheme are duly revised. Through calculation, it is clear that present difference scheme spends less CPU time and occupies less storage units than both Euler-Cauchy and Runge-Kutta methods.

本文利用可变元胞的分子动力学方法(MD),研究了离子束辐照条件下的晶体结构稳定性问题,计算证实了铜、银、铝等金属在常压下,面心结构是稳定的。 在三维分子动力学程序中,使用了跳点法差分格式,并对原格式作了修正。计算表明,这样的差分格式较常用的 Euler-Cauchy 法和四阶 Runge-Kutta 法节省机时,且占用较小的贮存单元。

 
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