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- It can also perform molecular dynamics simulations. 它能也执行分子的动力学模拟。
- We perform molecular dynamics simulations to study the homogeneous nucleation in the freezing of molt. 该文章是我在南京师范大学读研究生时候发的;我是第二作者.
- The molecular dynamics simulations were adopted to investigate the mechanism of magnetization increasing injection. 采用分子动力学模拟方法,从分子水平对磁化增注的机理进行了模拟研究。
- Explore in Complex system: Nonlinear dynamics, Econophysics, Molecular dynamics simulations, Neural networks and Complex networks,Quantum Mechanics. 欢迎大家报考厦门大学复杂系统研究室。
- C.F.Cornwell, and L.T.Wille, 2000, “Parallel molecular dynamics simulations for short-ranged many-body potential,” Computer Physics Communications,” Vol.128, pp.477-491. 杨安正;2004;“平行处理于分子动力学模拟效率增进之探讨;”国立成功大学;硕士论文.
- The conclusion is validated by Tersoff-Brenner molecular dynamics simulation. 基于Tersoff-Brenner作用势的分子动力学结果证实了这一结论.
- 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。
- Molecular dynamics simulations have been carried out for mixtures of Lennard-Jones fluids. Selfdiffusion coefficients and mutual diffusion coefficients have been obtained for Ar and Ar/Kr mixture. 采用分子动力学(MD)模拟的方法;计算了模型流体氩及氩/氪溶液的自扩散系数和互扩散系数;及其与温度的关系.
- We have performed ab initio molecular dynamics simulations of metallic melts Co and Fe in stable and undercooled melts.The structural properties and their temperature dependence were studied. 通过分子动力学模拟研究了金属钴和铁熔体从普通液态到过冷液态普通微观结构的性质。
- Molecular dynamics simulations and quantum chemical methods have been employed to study the thermal decomposition reaction of 3-sulfolene in the inner phase of a calix[4]arene-based carcerand. 摘要采用分子动态模拟及量子化学方法对杯芳烃内相中3-环丁烯砜的取向及分解为二氧化硫和丁二烯的反应进行了研究。
- The molecular dynamic simulations showed that the bifurcated hydrogen-bondings in the proximal side of the heme in Mb were not stable. 结果表明,血红素近轴侧基不存在稳定的双氢键,该氢键对轴配体咪唑的取向不起决定性作用。
- The molecular dynamics simulation method has been used to study the relation between the melting temperature and the cohesive energy of Pb nanofilms. 摘要本文利用分子动力学方法研究了铅纳米薄膜的熔化温度与结合能的关系。
- 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。
- Nonequilibrium molecular dynamics simulation method is used to calculate the thermal conductivity of Si nanowires. 摘要采用非平衡态分子动力学方法模拟了硅纳米线的热传导性能,并对其主要影响因素作了分析。
- The second part investingates the intercalation of DMSO in kaolinite with molecular dynamics simulation. 二是二甲基亚砜(DMSO)有机化高岭石的分子动力学模拟。
- Furthermore, by means of molecular dynamics simulation, the temperature influence on the interaction of Cu/PMDA|ODA interface is studied. 通过分子动力学模拟研究了温度对铜与 PMDA-ODA表面相互作用的影响
- In a molecular dynamics simulation, Newton's laws of motion are applied to propogate protein motions in a time-dependent fashion. 在分子动力学的模拟中,蛋白质的动作是根据牛顿运动定律,以一种时间相依的方式来得到。
- The dependence of superlattice thermal conductivity on period length is investigated by nonequilibrium molecular dynamics simulation. 摘要采用非平衡态分子动力学方法模拟了超晶格的法向导热系数随周期长度的变化关系。
- Molecular Dynamics simulation was used in this paper to study the adsorption behaviors of various succinimide dispersants on pseudo-soot surface. 丁二酰亚胺类分散剂是一种典型的用于各种润滑油中的无灰分散剂。
- Furthermore, by means of molecular dynamics simulation, the temperature influence on the interaction of Ag/Perylene Polyimide interface is studied. 通过分子动力学模拟研究了温度对银与聚苝酰亚胺表面相互作用的影响。