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- Keywords: molecular dynamic; polycarbonate; amorphous structure. 关键词：动态分子模拟、聚碳酸酯、非晶质结构。
- It can also perform molecular dynamics simulations. 它能也执行分子的动力学模拟。
- The interaction between C60 clusters and dense plasmas has been studied using the molecular dynamic simulation (MDS). 摘要用分子动力学模拟方法研究了C60团簇与稠密等离子体的相互作用。
- 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。
- Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation. 本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。
- Molecular dynamics study MgSiO3 perovskite under high pressure[J]. 引用该论文 陈志雄;刘子江;祁建宏;刘永刚;郭媛.
- 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.
- Methods The MM+ force-field based molecular dynamics(MD) method uas used. 方法基于MM+力场的传统分子动力学方法。
- The ABEEM/MM (atom-bond electronegativity equalization fused into molecular mechanic) fluctuating charge force field was used in molecular dynamic simulation for N-methylacetamide (NMA) aqueous solution. 利用原子键电负性均衡结合分子力场方法(ABEEM/MM)对N-甲基乙酰胺(NMA)分子的水溶液体系进行了分子动力学模拟.
- 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。
- The diffusivities of liquid argon and krypton in the macrovolumen systems have been calculated by equilibrium molecular dynamic (EMD) simulations in order to prove the program's validity. 为验证程序的正确性，分别将宏量条件下氩和氪的分子动力学模拟值与文献实验值进行了比较。
- A molecular dynamics simulation code is used to study the structures and dynamic behavior of a two-dimensional YUKAWA system. 改进和使用一个分子动力学模拟程序对二维YUKAWA系统的结构和动力学行为进行了研究。
- By means of molecular dynamics we simulate the mobility of sodium ions and its effect on the dynamic properties of the D2 receptor under physiological ionic strength conditions. 借助分子动力学，我们模拟了流动性钠离子及其动态性能对D2多巴胺受体在离子强度作用下的生理反应。
- GROMOS is a general-purpose molecular dynamics computer simulation package for the stud. 通用分子动力学软件包。
- 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 diffusion mechanisms of Gd adatom on Cu(110) surface are investigated by means of molecular dynamics. 为了分析Gd吸附原子在Cu( 110 )表面的扩散机理 ;用分子动力学对该扩散过程进行模拟 .
- 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。
- In the third part, the C28-nanotube oscillator has been simulated by tight-binding molecular dynamics (TBMD) method. 第三部分采用紧束缚分子动力学方法，对C28分子和单壁碳纳米管组成的振荡器进行计算。
- In order to get more reliable results, equilibrium molecular dynamics (EMD) method was applied. 为了得到较为准确的模拟结果，采用了平衡态分子动力学模拟的方法。
