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分子动力学md
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  “分子动力学(md)”译为未确定词的双语例句
     In the first part, molecular dynamics (MD) simulations have been performed for studying ethene diffusion characteristics in the lattice of H[Al]ZSM-5 at different temperature (300 K, 400 K, 500 K, 600 K, 700 K).
     第一部分首次用分子动力学(MD)模拟研究了乙烯于不同温度(300K、400K、500K、600K、700K)下在沸石H[Al]ZSM-5孔道中的扩散特性。
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     The structures of 67CdF 2 33BaCl 2(XCB0) glass and 40CdF 2 40BaF 2 20CdCl 2 (FCB3) glass were studied by X ray diffraction and molecular dynamics simulation methods.
     采用X射线衍射和分子动力学(MD)计算模拟等手段研究了67CdF2/33BaCl2玻璃(Ⅰ)和40CdF2/40BaF2/20CdCl2玻璃(Ⅱ)的结构。
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     The Equilibrium molecular dynamics (EMD) technique was used to explore the thermal conductivity of copper thin-film with thickness between 100-400nm.
     本文采用两种分子动力学(MD)方法研究不同厚度和温度下铜薄膜的热导率。
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     Molecular dynamic (MD) simulation is a powerful tool for studying interface phenomena such as adsorption.
     分子动力学(MD)模拟是研究吸附等表面现象的强有力手段。
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     In this paper, molecular dynamics simulation and systematic comformahon search of N-acetylglcincamy methionine sulfoximinc methyl ester have been performed to explore a set of low energy comformations. There are four conformers energy lower than 20J/mol, and the spatial characters arc L.R, L.S, L.S and D. S respectively.
     主要探讨了N-(乙酰甘氨酰基)-蛋氨酸亚砜酰亚胺甲酯的构象和电荷分布.采用分子动力学(MD)方法对其构象作了分析研究.其中有四个能量低于20J/mol的构象是L.R,L.S,L.S和D.S.并用量子化学方法(AM1)进行了计算.得到了分子中重原子的电荷分布等.
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  相似匹配句对
     Molecular Chiral Dynamics
     分子手性动力学
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     The Dynamics of Molecular Motor
     分子马达动力学
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     10 ?
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     Cryptanalysis of MD4
     MD4算法分析
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     AN IMPROVEMENT IN MD-1200P
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  molecular dynamics (md)
The water behavior on (001) and (100) crystal faces of hydroxyapatite (HAP) were studied using molecular dynamics (MD) simulations.
      
Through investigating the diamond-silicon grinding system, the grinding mechanism, including chip removal and subsurface damage, is discussed with the aid of the molecular dynamics (MD) approach and grinding experiments.
      
A molecular dynamics (MD) analysis demonstrated that loop II of the toxin has a fixed Ω-like shape in water, which does not depend on its initial structure.
      
The motion of ablated matter in the expansion stage is described using a numerical solution of the equations of gasdynamics and the results of molecular dynamics (MD) simulations.
      
The internal structure of a shock wave front in a gas is studied by molecular dynamics (MD) simulation.
      
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A simple and accurate analytic representation of square-well potential hard sphere perturbation theory is derived based upon the Zwanzig perturbation method. The higher-order perturbation terms are obtained by using the Barker-Henderson approximation.A new form of radial distribution function (?)is proposed and applied.The theory is tested by calculating thermodynamic properies with the four-term truncated form of the(η/(1-η)) expansions and compared with available Monte Carlo and Molecular Dynamics computer...

A simple and accurate analytic representation of square-well potential hard sphere perturbation theory is derived based upon the Zwanzig perturbation method. The higher-order perturbation terms are obtained by using the Barker-Henderson approximation.A new form of radial distribution function (?)is proposed and applied.The theory is tested by calculating thermodynamic properies with the four-term truncated form of the(η/(1-η)) expansions and compared with available Monte Carlo and Molecular Dynamics computer simulation calculations The results are in good agreement.

本文在Zwanzlg微扰理论的基础上,对二级以上的高级微扰项采用Barker与Henderson的近似方法,得到一个简单的微扰理论表达式。以硬球势为参考势,方阱势为微扰势,用一新的级数表达式(?)为径向分布函数,导出了自由能.内能、比热、压缩因子的级数表达式。为了检验理论的正确性,取g(R)级数的前四项代入各热力学性质的表达式,与Monte-Carlo(MC)及分子动力学(MD)计算机模拟数据作了比较,结果符合较好。

Several 2D NMR techniques have been used to assign all proton resonances of Asterin B and C, which were biologically active peptides isolated from Aster tataricus. Recognition of the amino acid spin systems has been achieved by COSY spectra, including two new residues (APro and βPhe) in plant peptide. The sequential assignments were obtained based on the combination of COSY and NOESY spectra and confirmed the amino acid sequence in both peptides. These as-signments provide an essential foundation for elucidation...

Several 2D NMR techniques have been used to assign all proton resonances of Asterin B and C, which were biologically active peptides isolated from Aster tataricus. Recognition of the amino acid spin systems has been achieved by COSY spectra, including two new residues (APro and βPhe) in plant peptide. The sequential assignments were obtained based on the combination of COSY and NOESY spectra and confirmed the amino acid sequence in both peptides. These as-signments provide an essential foundation for elucidation of their solution conformations based on NMR data and restrained MD simulations.

Asterin B和C是从紫菀中分得的两个寡肽,本文利用2D-NMR技术归属了它们的~1H NMR谱线,并讨论了它们的构象特征.为进一步采用NMR和分子动力学(MD)方法研究它们的溶液构象莫定了基础.

The microcanomical ensemble of liquid water was studied by using molecular dynamics simulation at temperatures ranging from 150 to 376K. The structure and the thermodynamic properties were investigated. Flexible water-water interaction potential MCYL was used in the simulation. The effects of temperature on the geonetry of water molecules and on the structure of liquid water were averaged over both the time and space. The analysis of the radial distribution functions shows that there are 2-3 hydrogen bonds formed...

The microcanomical ensemble of liquid water was studied by using molecular dynamics simulation at temperatures ranging from 150 to 376K. The structure and the thermodynamic properties were investigated. Flexible water-water interaction potential MCYL was used in the simulation. The effects of temperature on the geonetry of water molecules and on the structure of liquid water were averaged over both the time and space. The analysis of the radial distribution functions shows that there are 2-3 hydrogen bonds formed for each water molecule, and the molecule in liquid form acts both as donor and receptor. The studies on the vibrational spectra indicate that network structure of water at lower temperature mingt turn into the small chuster structure as temperature goes higher.

用分子动力学(MD)模拟方法在150~376K的温度范围内对液态水的微正则系综进行了研究.考察了液态水的结构及其性质.模拟采用了由从头算得出的柔性水-水相互作用势MCYL.对时间和空间的平均得出了液态中水分子几何构型及温度改变所引起的液态水结构变化.对径向分布函数g_(OH),goo,g_(HH)及配位数的分析表明,在所考察的温度范围内,每个水分子与相邻分子形成的氢键数为2~3,水分子在参与的2个氢键中同时作为接受体.结合对振动谱的研究表明在低温时液态水形成的网络结构可能随温度的升高而形成小的簇结构.

 
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