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应用分子动力学
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  molecular dynam ics
     The mechanisms of chiral recognition of methyl α-bromopropionate by modified cyclodextrins (CDs), permethylated β-CD (PMBCD) and heptakis(2,6-di-O-butyl-3-O-butyryl)-β-CD (DBBBCD) were investigated using molecular dynamics (MD) methods.
     应用分子动力学方法 ,模拟研究了α -溴丙酸甲酯分别与全甲基 - β -环糊精 (PMBCD)、七 ( 2 ,6-二 -O -丁基 - 3 -O -丁酰基 ) - β -环糊精 (DBBBCD)的手性识别过程 .
短句来源
     The failure process of monocrystalline nickel film under tensile stress was simulated with molecular dynamics method.
     应用分子动力学方法模拟了单晶镍纳米薄膜受单向拉伸破坏的过程,得出纳米尺度单晶镍薄膜的应力—应变关系、能量演化曲线和镍薄膜构型的变化及微损伤的形成和扩展过程。
短句来源
     A brief review of the development of computational methods and their applications on several attractive fields in material chemistry is given first. And then, molecular dynamics simulations with QSC force fields are applied to study the melting of Al, Pb, Cu, Ag, Au, Ni, Pd, and Pt at different heating rates and different rates of defect.
     首先应用分子动力学方法,采用QSC力场,系统研究金属Al、Pb、Cu、Ag、Au、Ni、Pd、Pt等在不同升温速率下和不同缺陷情况下的熔化过程。
短句来源
     Based on the molecular dynamics method and improved reactive empirical bond order potential, Green-Kubo function is used to calculate the thermal conductivity of carbon nanotube.
     采用改进的经验键序作用势描述碳原子间的相互作用,应用分子动力学方法和Green-Kubo函数计算了碳纳米管的热导率.
短句来源
     The structure changes of a Cu Σ =5(310)/[001] symmetrical tilt grain boundary are investigated using the molecular dynamics method by heating and quenching.
     应用分子动力学方法模拟了大角度重位点阵数Σ =5 (31 0 ) [0 0 1 ]对称倾斜Cu晶界在被升温、降温到 30 0 ,80 0和 1 1 0 0K时的晶界结构 .
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  molecular dynamic s
     The mechanisms of chiral recognition of methyl α-bromopropionate by modified cyclodextrins (CDs), permethylated β-CD (PMBCD) and heptakis(2,6-di-O-butyl-3-O-butyryl)-β-CD (DBBBCD) were investigated using molecular dynamics (MD) methods.
     应用分子动力学方法 ,模拟研究了α -溴丙酸甲酯分别与全甲基 - β -环糊精 (PMBCD)、七 ( 2 ,6-二 -O -丁基 - 3 -O -丁酰基 ) - β -环糊精 (DBBBCD)的手性识别过程 .
短句来源
     The failure process of monocrystalline nickel film under tensile stress was simulated with molecular dynamics method.
     应用分子动力学方法模拟了单晶镍纳米薄膜受单向拉伸破坏的过程,得出纳米尺度单晶镍薄膜的应力—应变关系、能量演化曲线和镍薄膜构型的变化及微损伤的形成和扩展过程。
短句来源
     A brief review of the development of computational methods and their applications on several attractive fields in material chemistry is given first. And then, molecular dynamics simulations with QSC force fields are applied to study the melting of Al, Pb, Cu, Ag, Au, Ni, Pd, and Pt at different heating rates and different rates of defect.
     首先应用分子动力学方法,采用QSC力场,系统研究金属Al、Pb、Cu、Ag、Au、Ni、Pd、Pt等在不同升温速率下和不同缺陷情况下的熔化过程。
短句来源
     Based on the molecular dynamics method and improved reactive empirical bond order potential, Green-Kubo function is used to calculate the thermal conductivity of carbon nanotube.
     采用改进的经验键序作用势描述碳原子间的相互作用,应用分子动力学方法和Green-Kubo函数计算了碳纳米管的热导率.
短句来源
     The structure changes of a Cu Σ =5(310)/[001] symmetrical tilt grain boundary are investigated using the molecular dynamics method by heating and quenching.
     应用分子动力学方法模拟了大角度重位点阵数Σ =5 (31 0 ) [0 0 1 ]对称倾斜Cu晶界在被升温、降温到 30 0 ,80 0和 1 1 0 0K时的晶界结构 .
短句来源
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  “应用分子动力学”译为未确定词的双语例句
     The development trends of the research are pointed out.
     指出应用分子动力学研究纳米机械加工机理的发展趋势。
短句来源
     The bending process of a single crystalline nano-copper cantilever beam with holes was simulated by using the molecular dynamic method.
     应用分子动力学方法模拟了带孔纳米单晶铜悬臂梁的弯曲过程。
短句来源
     In the present paper, the initial structural models of nanocrystallites are constructed with Voronoi cell method. The microstructure and mechanical properties of nanocrystalline Fe, Ni and Zr are simulated with the molecular dynamic (MD) simulation and the analytic embedded-atom method (AEAM).
     本文采用Voronoi元胞法构建纳米晶体初始位形,应用分子动力学弛豫技术和分析型嵌入原子方法(AEAM)多体势模拟纳米晶体Fe、Ni和Zr的微观结构和力学性能。
短句来源
     Tensile strain processes of single crystalline nano-copper models of different slender proportions with hole are simulated by MD.
     应用分子动力学方法模拟了带孔纳米单晶铜的拉伸过程。
短句来源
     Applying the molecule dynamics and chemical dynamics to deduce a formula for the flow of sources and the crystal growth, and then using the formula to simulate the crystal growth, the result has been found very close to the real MOCVD growth parameters.
     应用分子动力学、化学反应动力学等推导出MOCVD反应过程中晶体生长速度 -原材料输运速度有关的公式 ,并应用这个公式进行了计算 ,计算结果与实际生长时的参数接近 .
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  molecular dynam ics
Relative intensities of the signals were determined with a Molecular Dynam ics densitometer and ImageQuant software.
      


We investigate in this paper the mechanism of energy transfer in homonuclear diatomic molecular solid system by the computer simulation with molecular dynamical method. It gave the intra-molecular vibrational frequencies for various parameters of interatomic potential. We verify the theory of same weight for distribution in molecular energy about the term of vibrational potential as well as various degrees of freedom of the molecules. The relaxation rate for various vibrational frequencies are calculated also....

We investigate in this paper the mechanism of energy transfer in homonuclear diatomic molecular solid system by the computer simulation with molecular dynamical method. It gave the intra-molecular vibrational frequencies for various parameters of interatomic potential. We verify the theory of same weight for distribution in molecular energy about the term of vibrational potential as well as various degrees of freedom of the molecules. The relaxation rate for various vibrational frequencies are calculated also.

本文应用分子动力学计算机模拟方法研究同核双原子分子晶体体系的内部传能机制。计算了不同势参数下分子内部的振动频率;验证了振动势能项将以与平动、振动、转动各自由度一样的权重分配分子能量的理论;计算了不同振动频率下的弛豫速率。

Molecular dynamics simulations on the 0°K relaxed structures of ∑= 5 (310) and ∑ = 9 (114) grain boundaries in a iron were carried out by using Johnson's four-parameter potential and constant volume assumption.The results showed that the atomic distribution in two directions parallel to the grain boundary kept periodic and that in the direction perpendicular to the grain boundary was still mirror-symmetrical. The results agreed with those from Vitek''s molecular statics method.

本文采用Johoson的四参数势和固定体积的假定,应用分子动力学方法对零温下α铁的两种晶界弛豫结构进行了模拟。计算结果表明,整个结构图形在平行晶界面的两个方向仍然显示出周期性,在垂直晶界面的方向仍然显示出镜面对称分布。本文计算结果与vitek的静力学方法的结果相当一致。

The 0°K relaxed structures of grain boundaries in Cu and its alloys (Cu-Ag, Cu-Bi) were simulated with molecular dynamics method by using a five-parameter potential and constant volume assumption.In these cases, the results showed that the atomic distribution was periodic in the two directions paralled to the grain boundary and it was mirror-symmetric in the direction perpendicular to the boundary. The difference between relaxed structures of Cu and its alloys was small, nevertheless, the host atoms were closer...

The 0°K relaxed structures of grain boundaries in Cu and its alloys (Cu-Ag, Cu-Bi) were simulated with molecular dynamics method by using a five-parameter potential and constant volume assumption.In these cases, the results showed that the atomic distribution was periodic in the two directions paralled to the grain boundary and it was mirror-symmetric in the direction perpendicular to the boundary. The difference between relaxed structures of Cu and its alloys was small, nevertheless, the host atoms were closer to the bismuth atom than to the silver atom.

本文采用五参数对势和固定体积的假定,应用分子动力学方法模拟了零温下纯Cu、Cu-Ag和Cu-Bi合金的晶界弛豫结构,计算结果表明,在上述情况下,原子分布在平行晶界面的两个方向是周期性的,在垂直晶界面的方向是镜面对称的。两种合金弛豫结构与纯铜的结构差别不大,铋原子周围的铜原子离铋原子较近,而银原子周围的铜原子离银原子较远。

 
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