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   分子动力学计算 在 物理学 分类中 的翻译结果: 查询用时:0.019秒
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分子动力学计算
相关语句
  molecular dynamics calculation
    MOLECULAR DYNAMICS CALCULATION OF THERMODYNAMIC PROPERTIES OF NANOCRYSTALLINE α-IRON
    纳米铁热力学性质的分子动力学计算
短句来源
    This paper has put forward a kind of fast molecular dynamics calculation technology - the calculation method of discrete potential function.
    提出一种快速的分子动力学计算技术——离散化势函数计算方法.
短句来源
    It was discovered that this kind of calculation method can make molecular dynamics calculation quickly about 2.5 times.
    发现使用这种计算方法,可使分子动力 学计算加快约2.5倍.
短句来源
  “分子动力学计算”译为未确定词的双语例句
    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
    Molecular dynamics simulation for thermophysical parameters of sodium chloride solids at high temperature and high pressure
    氯化钠晶体在高温高压下热物理参数的分子动力学计算
短句来源
    In a series of molecular dynamics runs on (KI) 108 clusters spontaneous transitions from liquid to the fcc phase occured during cooling. Nucleation rates exceeding 10 36 critical nuclei m -3 s -1 were determined at 350 K and 400 K. Interfacial free energies of liquid-fcc phase derived from the rates were -50 mJ/m 2.
    在一系列分子动力学计算中,(KI)108离子簇冷却时自发地由液相变为立方面心相.在350K和400K的成核速率大于1036核/m3·s.由成核速率得到的固-液界面自由能约为50mJ/m2.
短句来源
    In this paper,three parallel algorithms of molecular dynamics computing have been described and their com-puting complexity,com munication complexity,load-balancing have also been discussed.
    文章阐述了三种用于分子动力学计算的并行算法,并分别就算法的计算量、通信量和负载均衡进行了分析。
短句来源
    It is shown from the isospin dependent quantum mechanics(IQMD) that with the increasing of reaction time, the average kinetic energy of the projectile-like products decreases, while the N/Z ratio increases gradually.
    同位旋相关的量子分子动力学计算表明 ,随着反应时间的增加 ,类弹产物的平均出射动能逐渐减小而平均N Z值则逐渐增大 .
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  molecular dynamics calculation
Molecular dynamics calculation of the sticking coefficient of gases to surfaces
      
Molecular dynamics calculation of half-lives for thermal decay of Lennard-Jones clusters
      
The formation in water of highly stable hydrated clusters (Ih symmetry group) and microcrystals (Th symmetry group) from C60 fullerenes is theoretically predicted using a molecular dynamics calculation.
      
Preliminary results are reported of a molecular dynamics calculation of free energy variations during the dissociation of an antigen-antibody complex, hen egg-white lysozyme - Fab D1.3, using atomic coordinates determined by the group of R.
      
Finally, the experimental results for bulk GaAs andVAs- compare well in a qualitative manner with the momentum distributions that result from an ab-initio molecular dynamics calculation.
      
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In a series of molecular dynamics runs on (KI) 108 clusters spontaneous transitions from liquid to the fcc phase occured during cooling. Nucleation rates exceeding 10 36 critical nuclei m -3 s -1 were determined at 350 K and 400 K. Interfacial free energies of liquid-fcc phase derived from the rates were -50 mJ/m 2.

在一系列分子动力学计算中,(KI)108离子簇冷却时自发地由液相变为立方面心相.在350K和400K的成核速率大于1036核/m3·s.由成核速率得到的固-液界面自由能约为50mJ/m2.

Pressure-induced amorphization in α-quartz GeO2 has been investigated using constant-pressure molecular dynamics (MD) calculations with two -body potential. Interatomic potential functions of our new model are composed of Coulomb force, Short-range repulsion, van der Waals force, and Morse interactions. The calculations were carried out by an improved MD simulation program with a quantum correction (QC). Both the static properties and crystal-to-amorphous phase transition were very well reproduced. Through an...

Pressure-induced amorphization in α-quartz GeO2 has been investigated using constant-pressure molecular dynamics (MD) calculations with two -body potential. Interatomic potential functions of our new model are composed of Coulomb force, Short-range repulsion, van der Waals force, and Morse interactions. The calculations were carried out by an improved MD simulation program with a quantum correction (QC). Both the static properties and crystal-to-amorphous phase transition were very well reproduced. Through an analysis of the molar volume, angular correlation functions, pair correlation functions, change of the coordination number, we predict new structural transitions for α-quartz GeO2 when pressure over 6.0GPa at room temperature, the new phase comprise mixed arrays of fourfold (33%) and sixfold (66%) Ge-O coordination.

采用在经典离子晶体作用势中附加Morse势,并进行必要的量子化修正,对α-quartz型GeO2结构随压力变化特性,进行分子动力学计算模拟,获得了在压力高于6.0 GPa, α-quartz型GeO2从晶相向非晶相相变的模拟结果,并利用其摩尔体积变化、键角、径向分布、配位数等重要信息对模拟结果作了深入的探讨;相变后的非晶相,由占体积66%的八面体结构和33%的四面体结构组成的非晶体,其中还有极少量的α-quartz型GeO2存在。

Pressure-induced amorphization in quartz-α SiO 2 has been investigated using constant-pressure molecular dynamics (MD) calculations with two-body potential. Interatomic potential functions of our new model are composed of Coulomb force, short-range repulsion, van der waals force, and Morse interactions. The calculations were carried out by an improved MD simulation program with a quantum correction (QC). Both the static properties and crystal-to-amorphous phase transition were very well reproduced. Through...

Pressure-induced amorphization in quartz-α SiO 2 has been investigated using constant-pressure molecular dynamics (MD) calculations with two-body potential. Interatomic potential functions of our new model are composed of Coulomb force, short-range repulsion, van der waals force, and Morse interactions. The calculations were carried out by an improved MD simulation program with a quantum correction (QC). Both the static properties and crystal-to-amorphous phase transition were very well reproduced. Through an analysis of the molar volume, angular correlation functions, we predict new structural transitions for α-quartz SiO 2 when pressure is over 24.6 GPa at room temperature.

采用在经典离子晶体作用势中附加Morse势 ,并进行必要的量子化修正 ,对石英 α型SiO2 结构随压力变化特性进行分子动力学计算模拟 ,获得了压力高于 2 4 .6GPa ,从晶相向非晶相相变模拟结果 ,并利用其离子间相互作用势、摩尔体积变化、键角等重要信息对模拟结果作了深入的探讨 ,获得了与实验结果较一致的模拟结果。

 
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