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    Molecular dynamics (MD) has been performed to simulate the static mechanical properties of TATB and composite materials (TATB/PVDF, TATB/PCTFE, TATB/F2311 and TATB/F2314) by three designed models, i. e. adsording coat, penetrating addition and cleaving surface.
    运用分子动力学(MD)方法,设计“吸附包覆”、“渗透添加”和“切割分面”三种模型,模拟计算了TATB与含氟聚合物(PVDF,PCTFE,F2311和F2314)二组分复合材料的力学性能。
    c-Si surface melting and α-Si/Si film crystallization are simulated adopting Molecular-dynamics simulation method and S-W potential.
    采用S-W势运用分子动力学方法对硅晶表面的熔化及α-Si/Si薄膜的晶化进行了模拟。
    1. Molecular dynamics (MD) method using COMPASS force field and elastic mechanics fundamental principles have been employed to simulate and investigate the mechanical properties of pure HMX crystal, TATB crystal and their PBXs, i.e. HMX and TATB blended with a series of fluorine-containing polymers (PVDF, PCTFE, F2311, F2314).
    1、运用分子动力学(MD)方法和COMPASS力场,依据弹性力学基本原理,模拟研究了纯HMX晶体和TATB晶体及其与系列氟聚物(聚偏二氟乙烯,聚三氟氯乙烯,F2311,F2314)构成PBX的力学性能,发现添加少量粘结剂确能有效地改善其力学性能。
    The nanostructures and mechanical properties of nanocrystalline Ni with average grain size ranging from 2.09 nm to 5.23 nm were simulated with analytic embedded-atom method(AEAM) and Molecular Dynamics(MD).
    运用分子动力学技术,结合分析型嵌入原子方法(AEAM)模拟计算了平均晶粒尺寸为2.09~5.23nm的纳米多晶Ni的微观结构和力学性能。
    Molecular structure and position in the interlayers of lithium-, sodium-, and potassium- montmorillonite with 32, 64 and 96 water molecules were investigated by molecular dynamics simulation.
    运用分子动力学(moleculardynamics,MD)方法分别研究了含有32,64和96个水分子的Li-,Na-,K-蒙脱石层间阳离子与水分子的位置和结构.
    4. The three-dimensional geometry and strain field are simulated systematic by molecular dynamic method, discrete element and grid method.
    4.运用分子动力学、离散元法和大变形网格法对脆性断层的形成过程、三维几何形态和应变场进行了系统的数值模拟。
    In the end we use MD to calculate the EOS of Argon and the results is agreement with the Experiment's results.
    在第二部分的结尾运用分子动力学模拟对惰性气体氩进行了理论计算,所得结果与实验在低压部分符合的很好。
    At last, the precision is improved greatly. On the other hand, the ITR of Ar-Kr is simulated with the Molecule Dynamics (MD) by computer.
    低温界面热阻的计算机模拟主要运用了分子动力学方法对氩(Ar)与氪(Kr)之间的界面热阻进行仿真。
    The mechanism of the interaction of the tip of AFM and sample is deeply researched. With the analysis of force of atoms of the tip and the sample, the whole process of the sliding of tip on the surface of sample is modelled and simulated with molecular dynamics analysis.
    在理论上对AFM的探针与样品的接触时相互作用的机理,以及原子之间的力的作用和机械形变,进行深入的探讨,并运用分子动力学方法对加工的过程进行了模拟分析,建立了加工的力学模型。 并且辅以实验,研究了影响加工效果的各个因素之间的关系。
    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;
    3. Studies on cleavage mechanism of DNA by designed nonpeptide ser/histamine amides were carried out by means of molecular dynamic simulation and quantum chemistry methods.
    3.运用分子动力学和量子化学的方法对非肽类酰胺L/D丝氨酸组酰胺与5’-TpTpdC-3’的相互作用进行了模拟及计算,从理论上验证了我们假设的五配位磷中间体发生水解反应的切割机理。
    In the present paper, the molecular dynamic (MD) simulations have been performed to study the relation between their microstructures and temperature of the low-index faces (111), (110) and (001) for refractory metals V Nb and W with the modified analytic embedded-atom method (MAEAM).
    本文运用分子动力学方法和改进分析型嵌入原子方法(MAEAM)研究了钒、铌、钨等难熔金属低指数面(111)、(001)、(110)的微观结构与温度变化之间的关系。
    In this dissertation, by applying the molecular dynamics method, systematic computation and simulation are carried out to polymer bonded explosives (PBXs) composed of HMX, TATB and a series of fluorine-containing polymers. The effect of those has been discussed to obtained in exploring the regular relations between structures and properties.
    本论文主要运用分子动力学(MD)方法,对HMX、TATB及其与系列氟聚合物构成的高聚物粘结炸药(PBX),进行较系统的计算和模拟,探讨了它们的结构与力学性能之间的规律性联系。
    In this thesis diffusion of Self-interstial diffusion in HCP zirconium is studied by means of Molecular Dynamic(MD) simulation within NPT system. Ackland's many body inter-atomic potential is employed to describe inter-atomic interaction in HCP zirconium.
    本论文运用分子动力学方法,采用Finnis-Sinclair形式的Acland多体势函数形式来描述原子之间的相互作用势,对典型的HCP金属Zirconium(锆)中的点缺陷扩散行为进行了模拟计算。
 

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