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分子动力学方法
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  molecular dynamics method
     Based on the theory of dislocations,we have constructed the four models of the 〈100〉{010},〈100〉{011},1/2 〈111〉{011} and 1/2 〈111〉{112} edge dislocations in bcc Fe using the molecular dynamics method,and the formation energy,core energy and core radius of the dislocations have been calculated respectively.
     基于位错理论,利用分子动力学方法建立了〈100〉{010},〈100〉{011},1/2〈111〉{011}和1/2〈111〉{112}刃型位错的芯结构,并计算了这四种刃型位错的形成能、位错芯能量和芯半径.
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     In this thesis, based on the classical molecular dynamics method by using TLHT potential, the dynamics process of rare-gas atoms (He, Ne, Ar, Kr, Xe) injected into single-wall carbon nanotube (SWCNT) has been studied.
     本论文采用TLHT势和经典分子动力学方法(Classical Molecular dynamics, CMD),研究了稀有气体原子(He、Ne、Ar、Kr、Xe)注入单壁纳米碳管(Single-wall carbon nanotube, SWCNT)的动力学行为。
短句来源
     Based on the classical molecular dynamics method and TLHT potential model,the injection processes of He atom into SWCNT with wall defects of different radius are studied.
     采用经典分子动力学方法和TLHT势模型,研究了He注入不同管壁缺陷的单壁纳米碳管(SWNCT)的动力学过程,发现对应不同入射能量,He有4种典型的运动模式。
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     The divacancies in ordered DO_3 Fe_3Al alloy are simulated by Molecular Dynamics method with the
     本文运用改进分析型EAM模型和分子动力学方法模拟计算了DO_3Fe_3Al有序合金中原子的双空位形成能。
     Molecular Dynamics Method for Simulating Diffusivities
     模拟扩散系数的分子动力学方法
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  molecular dynamic method
     In this thesis, the heteroepitaxial growths for Au/Cu(001), Au/Cu(111), Ag/Cu(001), Ag/Cu(111), Cu/Au(001) and Cu/Au(111) were simulated by molecular dynamic method(MD) with embedded atom method(EAM).
     本文通过分子动力学方法,采用EAM原子间相互作用势分别对Au/Cu(001)、Au/Cu(111)、Ag/Cu(001)、Ag/Cu(111)、Cu/Au(001)和Cu/Au(111)异质外延生长进行了模拟,分析了异质外延岛形貌的演化、局域压力分布以及外延岛与基体之间的结合能和基体形变能。
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     In this thesis, the low energy depositions of incident Pt atom on Pt(111) surfaces doped with Cu, Ag, Au, Ni and Pd were simulated by molecular dynamic method (MD) and embedded atom method (EAM). The influence of low energetic deposition on the growth model of thin film in the earlier stage of growth was discussed.
     本文运用分子动力学方法及EAM原子间相互作用势模拟了低能Pt原子入射分别替位掺杂Cu、Ag、Au、Ni、Pd等原子的Pt(111)表面上的沉积过程,主要探讨了低能沉积原子与基体表面的相互作用机制及对薄膜生长的影响;
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 this thesis, low-energy depositions, surface diffusion of adatoms and evolution of heteroepitaxial islands were simulated by molecular dynamic method (MD) with embedded atom method (EAM).
     本文重点关注了薄膜生长过程中的载能粒子沉积、表面扩散、成核以及外延岛的生长演化这几方面问题,采用分子动力学方法分别研究了低能原子沉积过程、表面原子扩散以及异质外延生长中表面岛的生长演化行为,探讨了这些表面过程对薄膜生长行为和微观机制的影响规律。
短句来源
     In this thesis, the diffusion of Cu adatom on the three-dimension islands (3D island) with different side-face in the homoepitaxy growth . including (100)、 (111) % (110) and (112) . were calculated by quasi-static molecular dynamic method (MD) and embedded atom method (EAM).
     本文运用准静态分子动力学方法及EAM原子间相互作用势,计算了同质外延生长中Cu表面原子在不同侧面类型的表面岛上的扩散,包括(100) 、(111) 、(110)和(112) 四个不同的侧面取向:同时也讨论了不同扩散机制,不同表面岛层数以及不同位置的扩散势垒。
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  molecular dynamics simulations
     Molecular dynamics simulations of <111> growth of copper and aluminum bicrystal films under biaxial strain have been carried out. The calculation of the energies show that exists a difference between different grains and the grain with lower energy gradually replaces one with higher energy.
     用分子动力学方法模拟了Cu双晶和Al双晶薄膜的<111>生长,模拟时假定在薄膜平面内保持恒定的等轴双向应变, 薄膜中两晶粒的能量计算表明:不同晶粒的能量存在差异,能量较低的晶粒在沉积中择优生长,逐渐取代能量较高的晶粒, Cu膜择优生长速率显著高于Al膜;
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     The dependence of collision dynamics between C60 and a hydrogen-terminated diamond(111) surface on the impinging energy of C60 has been studied by means of molecular dynamics simulations.
     用分子动力学方法研究了C60与吸氢的金刚石(111)表面碰撞特性与注入能量的大系。
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
     Molecular dynamics simulations of amorphous Si-C and Si-B-C systems were carried out in order to investigate the diffusion behavior, and analyze the influence of the addition of B on the thermal stability and creep resistance at high temperature of the amorphous systems. Universal force field was used to describe atomic interactions in the systems at 300K, 773K, 1273K, 1773K and 2073K. MSD curves and diffusion constants at different temperatures were calculated and compared.
     用分子动力学方法研究了不同温度下无定形Si-C、Si—B-C体系的扩散行为,分析掺杂B原子对体系热稳定性及高温抗蠕变性的影响.基于UFF力场,在300,773、1273、1773及2073K下,用分子动力学方法计算并比较了它们的MSD曲线及扩散系数,分析温度对原子自扩散的影响.无定形体系引入B原子后,原子自扩散系数降低;
短句来源
     In this thesis, molecular dynamics simulations based on the Brenner-LJ joint potential were performed to study the interaction of atoms. At first, the basic concept and theory about molecular dynamics are introduced.
     本文基于分子动力学方法并选用Brenner-LJ拟合势函数描述碳原子间的相互作用,介绍了分子动力学模拟的基本概念和基本理论,重点研究了势函数的选取,求解运动方程的算法,以及所使用的边界条件和初始条件等。
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  “分子动力学方法”译为未确定词的双语例句
     A molecular dynamics (MD) simulation was carried out on molten Na 2O B 2O 3 at 1 073 K.
     用分子动力学方法进行了熔融 ( 1 0 73K)Na2 O B2 O3的计算机模拟。
短句来源
     By the means of molecular dynamics simulation,self-diffusion coefficient for simple fluid has been simulated using Green-Kubo relation(VACF: velocity autocorrelation function) and Einstein relation(MSD: mean square displacement).
     利用分子动力学方法模拟了简单流体的自扩散系数。 模拟分别采用Green-Kubo法(VACF:velocity autocorrelation function)和Einstein法(MSD:mean square displacement)。
短句来源
     In this paper,the chemisorption of energetic C_2 and C_(10) clusters on diamond (001)-(2x1) surface was investigated by molecular dynamics simulation.
     用分子动力学方法模拟研究了荷能的C2和C10在金刚石(001)-(2X1)表面的化学吸附过程.
短句来源
     Tersoff potential based molecular dynamics (MD) simulations were performed to investigate the compressive mechanical characters of C_~60 ,M@C_~60 (M=Si,Ge) fullerene molecules at the temperature of 300,700 and 1100K.
     采用基于Tersoff势的分子动力学方法,模拟了温度T=300、700和1100K下C_(60)、M@C_(60)(M=Si,Ge)富勒烯分子的对径压缩过程。 根据模拟结果,讨论了温度T对3种富勒烯分子压缩力学特性的影响以及它们压缩力学特性的差异。
短句来源
     Using the method of molecular dynamics, the templating effect between several organic amines and the 3D framework of the microporous aluminophosphate Al4P5O20H·C6N2H18(AlPO - HDA) was studied.
     用分子动力学方法,研究了不同种类的双胺和多胺与非等比三维微孔磷酸铝Al_4P_5O_(20)H·C_6N_2H_(18)(AlPO-HDA)的模板作用.
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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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  molecular dynamic method
The architecture of the extended substrate-binding site of granases and structural basis of duodenase dual specificity based on molecular dynamic method are discussed.
      
Simulation of nonideal plasma with the parameters corresponding to experiment was performed by the molecular dynamic method.
      
The system was strained step by step and, after each step (2%), was relaxed to a new state at 300 K with a molecular dynamic method.
      
Using molecular dynamic method, the stable structures and magic numbers are determined for the clusters consisting of 13 up to 147 atoms in medium range Morse potentials, which is suitable for most of metals.
      
Both a quantum molecular dynamic method and high level ab initio calculations (MP2, CCSD(T)) have
      
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  molecular dynamics simulations
Molecular Dynamics Simulations of Silicate Glasses and Melts
      
The dependence of Γc on k is in good agreement with recent molecular dynamics simulations.
      
The results are compared to the data obtained by molecular dynamics simulations and to the available experimental data.
      
Molecular dynamics simulations give evidence for a rather high stability of prismane, the activation energy for prismane decay being about 0.8 eV.
      
Molecular dynamics simulations showed that, in the presence of dissipation, any initial random distribution of the dust grains interacting through such a potential in cylindrical geometry evolves to an equilibrium helical structure.
      
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A molecular dynamics study on des-hcptapeptide insulin conformation has been carried out. The energy of the conformation of insulin has been minimized using molecular dynamics method, the cnergy-refined conformation of insulin is obtained. Then the last seven residues in the C-terminal of the B-chain (B24-B30) are removed, a molecular dynamics simulation has been carried out. The equilibrium conformation and r. m. s. fluctuation of des-heptapeptide insulin (DHPI) are obtained. The r.m.s. deviation of all atoms...

A molecular dynamics study on des-hcptapeptide insulin conformation has been carried out. The energy of the conformation of insulin has been minimized using molecular dynamics method, the cnergy-refined conformation of insulin is obtained. Then the last seven residues in the C-terminal of the B-chain (B24-B30) are removed, a molecular dynamics simulation has been carried out. The equilibrium conformation and r. m. s. fluctuation of des-heptapeptide insulin (DHPI) are obtained. The r.m.s. deviation of all atoms between the X-ray-structure and energy-refined conformation of insulin is 0.1 A. The r.m.s. deviation of C atoms between the obtained DHPI conformation and the energy-refined conformation of insulin is 1.8 A. The largest change happened in A8-A10, A18-A21, B1-B4, B18-B23.

本文用分子动力学的方法对去七肽胰岛素(DHPI)分子的构象进行了研究,首先用分子动力学方法对晶体胰岛素分子的构象能进行了优化,然后除去B链C端的最后七个残基(B24—B30),做分子动力学模拟,得到了DHPI的平衡构象和均方差波动。胰岛素分子的X射线晶体衍射结构和能量优化构象之间的均方根偏差为0.1;所得DHPI构象和胰岛素能量优化构象间C原子间的均方根偏差为1.8。变化最大的区域是A8—A10,A18—A21,B1—B41和B18—B23。

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。

Molecular dynamic techniques were used to study the changes of the temperature, pressure, particle" velocity, density and shock wave velocity on fcc crystals acted by shock wave. The results were compared with macroscopic law. Fin-cham's calculation form was adopted in this paper. Morse potential was taken as the interaction potential between two atoms and its parameters were obtained approximately by the nearest neighbor interaction.

文中用分子动力学方法研究了具有面心结构的晶体在冲击波的作用下温度、压力、粒子速度、物质密度及冲击波速度诸参数的变化,并与宏观规律作了比较。文中采用Fincham的计算格式。原子间的相互作用势用Morse势,其参数用最近邻相互作用近似获得。

 
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