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    In this paper,the molecular dynamics simulation method was adopted to research the atomic scale local structure of liquid and amorphous SrTiO3.The potential function used in this simulation includes coulomb interaction,the Busing-Ida-Gilbert and Morse potential.
    采用分子动力学模拟的方法研究了SrTiO3的液体与非晶固体的近程结构。 势函数包括coulomb作用、Busing-Ida-Gilbert及Morse势。
    By using molecular dynamics (MD) simulation,the diffusion of 12 amino acids,such as glycine and alanine was simulated at 298.15K with constant NVT ensemble trajectory,and the diffusion coefficients were calculated with differentiation-interval variation.
    采用分子动力学模拟的方法模拟了298.15K正则系综下甘氨酸、丙氨酸等12种氨基酸在水中的扩散过程,扩散系数的计算采用微分-区限变分法。
    Phenol is a typical material oxidized by SCWO. The experimental data about phenol in supercritical water are difficult to be obtained. Microstructures of phenol solutions with air under supercritical and near critical conition(T=503.2—683.2 K,p=23 MPa) have been investigated by molecular dynamics simulation.
    采用分子动力学(MD)模拟的方法对近临界和超临界(T=503.2~683.2 K,p=23 MPa)条件下苯酚、空气和水体系进行了研究。
    The melting and quenching process of SrTiO3 were simulated by molecular dynamics method, with the interaction model of PIM (Partial Ionic Model ).
    采用分子动力学方法,用Moldy软件及PIM(Partial Ionic Model)势函数作为原子间相互作用势,模拟了Sr- TiO3(STO)的熔化过程,将熔化的STO快速冷却到室温以获得非晶态。
    The model which Ge atoms were sputtered on Si(100)2×1 Substrates at different temperature was built and molecular dynamics simulation means was used.
    通过构建不同温度Si(100)2×1基底下入射生长锗薄膜模型,采用分子动力学模拟的方法,运用双体分布函数与近邻配位数及原子轨迹法对生长过程及结果进行分析讨论。
    In this paper, the fracture process of FCC Cu was studied by molecular dynamics simulation and in-situ TEM tension method in different conditions.
    本文采用了分子动力学模拟和TEM原位拉伸的方法,对FCC金属Cu在不同条件下的断裂过程进行了研究。
    In this dissertation, molecular dynamics simulations, quantum mechanical ab initio calculations, together with quantum mechanical/molecular mechanical (QM/MM) method have been used to study the brain imaging agents of 99mTc-N2S2 complexes and HIV-1 integrase inhibitor 1-(5-(2-Chloroindol)-3-yl)-3- hydroxy-3-(2H-tetrazol-5-yl)-propenone (5ClTEP).
    本文采用分子动力学模拟、量子力学从头算以及量子力学-分子力学相结合的多种方法对二胺基二硫醇类化合物 (99mTc-N2S2) 类脑显像配合物以及1-(5-氯吲哚-3-基)-3-羟基-3-(2-氢四唑-5-基) 丙烯酮 (5ClTEP) 类HIV-1整合酶抑制剂进行了综合研究。
    Regarding with Lennard-Jones fluid argon, some microscale thermal phenomena were studied with molecular dynamic simulation in this paper.
    本论文以Lennard-Jones流体氩为研究对象,采用分子动力学模拟方法,研究了在微尺度下的某些热现象。
    The local structures in crystalline and molten states of β BaB 2O 4 have been studied by molecular dynamics simulation.
    采用分子动力学模拟方法研究了β-BaB2O4晶态和熔态的结构。
    The structure of quenched glass from molten BaB 2O 4 has been studied by molecular dynamics simulation.
    采用分子动力学模拟方法研究了熔融BaB2O4急冷玻璃结构。
    By means of molecular dynamics simulation technique, the rapid solidification processes of Ni 3Al are studied with many body potential as atomic interaction.
    采用分子动力学模拟方法对液态Ni3Al凝固过程进行了研究 ,考察了不同冷却速度下液态Ni3Al结构变化特点 ,原子间相互作用势采用F -S多体势 ,结构分析采用键取向序和对分析技术 .
    The effects of different cooling rates and the same initial conditions during solidification process of Ga has been studied by the molecular dynamics method.
    采用分子动力学方法对Ga在相同初始状态下以不同速度冷却的凝固过程中进行了模拟研究。
    A simulation study on the solidification process of liquid metal Ga was performed by the molecular dynamics method.
    采用分子动力学方法对液态Ga的凝固过程进行了模拟研究。
    The optimized geometries of sixteen pyridyl ethers for the nicotinic acetylcholine receptor are obtained by using simulated annealing method and Monte Carlo method of molecular dynamics methods. Then these complexes are optimized by molecular mechanics, and then by semi-empirical quantum mechanics method--AM1 while the electronic structures are calculated.
    采用分子动力学的模拟退火技术和 Monte Carlo方法寻找了一类新型烟碱型乙酰胆碱受体吡啶基醚类配体分子的优势构象 ,用分子力学方法进行了结构优化 ,然后用半经验量子化学方法中的 AM1方法进一步优化 ,并做了电子结构计算 . 用计算所得物化参数对配体亲和性进行多元线性回归分析 .
    Molecular dynamics simulations were performed in 256 water molecules under different magnetic fields.
    本文采用分子动力学模拟(Molecular Dynamics simulation简称MD)方法对不同磁场和温度条件下水体系的表面张力系数进行了计算。
    The interaction pattern between PTP1B (one kind of protein tyrosine phosphatase) and its inhibitors (1,2 naphthoquinone derivatives) was investigated by using molecular mechanics and molecular dynamics.
    采用分子动力学和分子力学相结合的方法 ,研究了一类 1,2 萘醌类抑制剂与酪氨酸蛋白磷酸酯酶PTP1B之间的相互作用模式 .
    In the paper, the absolute binding free energy of cyclin-dependent kinase 2 with a potent purine-base inhibitor NU6102 was calculated by molecular dynamics simulation with MM-PBSA/GBSA methods, and reasonable results were obtained.
    本文中采用分子动力学取样 ,运用MM PBSA/GBSA两种方法计算了CDK2 NU610 2复合物的绝对结合自由能 .
    The geometry, electronic structure and electronic transmission of Au electrode-compressed C_ 20 fullerene-Au electrode systems are investigated systemically, and some interesting results are obtained by use of molecular dynamics, Extend Hückel method of the first principle, and Green′s function based method.
    分别采用分子动力学方法与扩展的H櫣ckel方法分析了双Au电极作用下 ,未变形以及压缩量为 10 %、2 0 %的C2 0 富勒烯分子的几何构形与电子结构 ;
    The dependence of pair distribution function of melten compound AuCu3 on temperature under rapid cooling conditions has been researched by molecular dynamics simulation technique.
    采用分子动力学模拟技术研究了金属间化合物AuCu3熔体的双体分布函数、键对、多面体、配位数等在快速凝固条件下随温度的变化情况,详细考察了AuCu3中微观组团随温度的演化特点.
    The structural properties of the liquid Al_2O_3 and the effects of temperatures and pressure on them were investigated by means of the molecular dynamics (MD) technique.
    采用分子动力学模拟方法研究了不同温度、不同压力下液态Al2O3体系的结构,讨论了温度和压力对于体系结构的影响。
 

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