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    SURFACE ENERGY OF NiAl ALLOY CALCULATED BY MOLECULAR DYNAMICS SIMULATION
    NiAl表面能的分子动力学计算
    Three - dimensional Structure of Oligodeoxyribonucleotide d(GGTATACC)_2 in Solution Simulated by Distance Restrained Molecular Dynamic Calculations
    距离约束分子动力学计算低聚核苷酸d(GGTATACC)_2溶液中三维结构
    Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Water at High Temperatures and Pressures
    高温高压下水的剪切粘滞度的平衡分子动力学计算
    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
    Structure of molecular dynamics simulated NaF-AlF_3 melt
    NaF-AlF_3系熔盐结构的分子动力学计算
    Molecular Dynamics Computation of Binary Alloy Ag_(50)Rh_(50) from Liquid to Amorphous State
    二元合金Ag_(50)Rh_(50)从液态到非晶的分子动力学计算
    Structures of Small Sulfur Clusters S_n(n=2~8) from Langevin Molecular Dynamics Methods
    硫团簇S_n(n=2~8)结构的朗之万分子动力学计算(英文)
    Synthesis,Molecular Mechnism and Molecular Dynamic Calculation of 4-acyl-pyrazolin-5-one Ligands
    4-酰代吡啶-5-吡唑啉酮类化合物的合成和分子力学、分子动力学计算
    In this thesis, the solution structure of cytb5 mutant V61H was calculated by modern 1D and 2D NMR technology and molecular modeling, and heme environment of cytb5 mutant V45H, V45E, V45Y and P40V was investigated.
    本论文使用了一维和二维核磁共振技术,扭转角空间的分子动力学、约束分子动力学计算方法与三维分子模拟与显示技术分别进行了细胞色素b5突变体V61H溶液结构的计算、细胞色素b5突变体V45H、V45Y、V45E和P40V血红素微环境的NMR研究。
    A pre-process program XMDModeling and a post-process program XMDAnalysis are developed with VB (Microsoft Visual Basic) RAD (Rapid Application Develop) tool and OpenGL, based on the MD calculation program XMD. The investigations of Ashby-Verral superplasticity model and the grain rotate out model are done by implementing a MD simulation and the results are analysised with these programs.
    本文在分子动力学计算程序XMD的基础上使用VB(Microsoft Visual Basic)快速开发(Rapid Application Develop,RAD)工具和OpenGL开发了通用的前处理程序XMDModeling和后处理程序XMDAnalysis,使用这些程序建立了Ashby-Verral超塑性模型和晶粒转出模型,进行了分子动力学模拟拉伸实验,并对模拟结果进行了分析。
    After the MD simulation to an armchaired SWCNT which diameter is 1.2 nm and length is 4.7 nm,we find that its Young's modulus is 3.62 TPa,and tensile strength is 9.6 GPa.
    通过对直径为 1.2nm ,长度为 4 .7nm的拓扑结构为扶手椅形式的单壁碳纳米管进行分子动力学计算 ,得出其杨氏模量为 3.6 2TPa ,拉伸强度为 9.6GPa。
    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.
    The calculated results indicate that the length of pade style power series is not directly proportional to the calculated precision at the definite V/V_0.The results are in good agreement with the molecular dynamics data in concerned range,the error of this work is only 0.12% at V/V_0 = 1.50,but that of early work is up to 0.56%.
    计算结果表明,当比体积V/V0一定时,状态方程表达式中Pade形式的级数长度与压缩因子的计算精度不成正比. 在给定范围内与分子动力学的计算结果吻合得很好,在V/V0=1.50时的计算误差仅为0.12%;
    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
    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
    A Molecular dynamics simulation model suitable for mechanical behavior and properties of nanoscale metals was developed, and the mechanical properties, deformation mechanism and failure process of nanowire, nanofilm and nanobulk with face centered or body centered crystals were studied by this model. The relationship between mechanical properties of nano metals and the length size, surface ratio and loading rate was analyzed, and some prediction formula verified by numerical results were proposed to describe the relationship.
    本文建立了适合于模拟纳米金属材料力学行为和性能的分子动力学计算模型,研究了面心立方晶格与体心立方晶格纳米金属丝、纳米薄膜和纳米固体的力学性能、变形机理以及破坏过程:提出了纳米金属力学性能随其尺寸、表面以及加载速率变化的预测公式,并得到验证;
    XMD is a free and open source software developed by UCONN(University of Connecticut) which is studied in this article.
    研究了美国康涅狄格州州立大学开发的免费开源分子动力学计算软件XMD及其输入输出。
    Using the restained molecular dynamics calculation, the solution nconformation of this molecule was determined.
    通过约束分子动力学计算定出该分子的溶液构象。
    Using the electronegative charges, the energies and structures were also obtained from molecular mechanics. The results were in good agreement with those using the MNDO scaling 6-31G* ESP charges. It suggested that the electronegativities could be used as the force field paratmeters in calculating various conformation energies in molecular mechanics and molecular dynamics.
    以柔性大分子18-冠醚-6为研究对象,将MNDO法所得的三种构象的静电势电荷用于分子力学计算,得到了三种构象的能量,同时计算了电负性电荷,亦将其用于分子力学计算,将两种计算结果进行比较发现,有可能将电负性作为分子力学、分子动力学计算的力场参数.
    The conformation of 2,3,4-tribenzoyl-1-β-cyano-D-xylopyranose was studied by using molecular modeling. Molecular dynamic calculation revealed that there was a relative high energy barrier between the chair conformations(Ⅰ) and (Ⅱ). Through the combination of molecular mechanics,molecular dynamics and MNDO calculations,a relative low energy conformation,i.
    2,3,4-三苯甲酰化-1-β-氰基-D-吡喃木糖构象研究张亮仁,张礼和(北京医科大学天然药物及仿生药物国家重点实验室,北京,100083)关键词吡喃木糖,分子模拟,构象,分子动力学计算碳核苷类化合物是人们广泛关注的一类抗肿瘤抗病毒化合物[1~4]。
 

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