分子动力学方法,Molecular dynamics method
1)Molecular dynamics method分子动力学方法
1.The molecular dynamics method based on realistic interatomic potentials was employed to study the microscopic structure of amorphous silicon nitride and the growth process of Si 3N 4 nanometer particles on an amorphous substrate The present studies showed that the particle growth underwent three sequential stages: cluster formation, coalescence and three dimensional growt利用分子动力学方法研究了无定形氮化硅的微观结构 ,并在此基础上利用相同的势能模型模拟了纳米氮化硅微粒在无定形硅表面的生长过程 ,研究了微粒生长的动力学特
2.Furthermore, full-potential linear-muffin-tin-orbital molecular dynamics method is used to investigate the micro -mechanism of surface reaction theoretically.进一步采用全势能线性糕模轨道分子动力学方法,对表面反应的微观结构进行了理论计算,计算结果表明硅羟基中的氢原子与二氯二甲基硅烷中的氯原子结合形成稳定的HCl分子结构而脱离,从而使硅烷基覆盖在表面上。
3.The molecular dynamics method was used to investigate the effect of the impurities N,O,Si,P and S on the Young s moduli of armchair(5,5)and zigzag(9,0)single-walled carbon nanotubes.用分子动力学方法研究了N,O,Si,P,S等5种杂质对扶手椅型(5,5)和锯齿型(9,0)单壁碳纳米管杨氏模量的影响。
英文短句/例句
1.A Mechanism Investigation of Core Melting in Nuclear Reactor Using Molecular Dynamics Method用分子动力学方法研究反应堆堆芯熔化机理
2.Precise Simulation on Low Energy Ion Implantation with Molecular Dynamic Approach;精确模拟低能离子注入分子动力学方法的技术研究
3.Probing Mg~(2+) Binding Site in p53 DNA-Binding Domain.A Molecular Dynamics Study分子动力学方法探索镁离子在p53DNA结合域中的结合位点
4.A molecular dynamics study of adatom self-diffusion on Re(0001) surface利用分子动力学方法研究吸附原子在Re(0001)表面的自扩散行为(英文)
5.Molecular Dynamics Investigation of the Glass Transition of the Phase Separation Liqui分子动力学方法研究相分离液体的玻璃转变过程
6.Influence of defects on the coalescence of helium in titanium:an atomistic simulation分子动力学方法研究钛中预存缺陷对氦融合的影响
7.Molecular Dynamics Simulations of Film Rupture in Water/Surfactant Systems分子动力学方法模拟研究表面活性剂薄膜体系的破裂
8.Theoretical Studies on Molecular Vibrational Excited States and Photodissociation Dynamics Using Quantum Recursive Methods;分子振动激发态与光分解反应动力学的量子力学递推方法研究
9.Optimization Methods for Some Non-equilibrium Molecular Dynamics Simulations一类非平衡分子动力学模拟中优化方法的研究
10.Performance Optimization of a Molecular Dynamics Code Based on Computational Caching基于计算缓存方法的分子动力学程序性能优化
11.Studies on Electrochemistry, Catalytic Kinetics and Electroanalytical Method of Small Bio/Pharmaceutical Molecules;生物/药物小分子的电化学、电催化动力学及电分析方法研究
12.Biomechanical Analysis of Training Methods of Male Long Jumpers Take-Off Power;男子跳远运动员起跳力量训练方法的生物力学分析
13.Study on the Characteristics of Liquid-Vapor Interface by Using Fractal Theory and Molecular Dynamics Simulation;应用分形理论及分子动力学模拟方法对气液界面现象的研究
14.A field method for integrating the equations of motion of Birkhoffian system;积分相对论性Birkhoff动力学方程的场方法
15.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β分子动力学模拟方法研究结构水在糖原合成酶激酶-3β中的作用
16.Determination of Trace Silver by Catalytic Method with CN Ion Selective Electrode离子选择性电极动力学分析法测定银
17.Time-dependent Wave-packet Approach to the Photondissociation of Small Molecules;含时波包法研究小分子光解离动力学
18.The Research of Distribution of Photons Energy in Photodynamic Therapy;光动力学疗法中光子能量分布的研究
相关短句/例句
molecular dynamics分子动力学方法
1.The embedded atoms method(EAM) potential and themolecular dynamics(MD) code LAMMPS are adopted.针对金属材料的动态损伤现象,采用分子动力学方法对存在微观表面缺陷的材料在瞬态强冲击作用下的损伤情况进行数值模拟。
3)MD method分子动力学方法(MD)
4)molecular mechanics分子力学方法
1.Typical methods of molecular simulation including quantum mechanics,molecular mechanics and combination method of the two were introduced briefly.简要介绍了量子力学方法、分子力学方法及其组合方法等几种典型的分子模拟方法。
5)molecular dynamic method分子动力论方法
6)molecular dynamics algorithm分子动力学算法
1.Rigid multibodymolecular dynamics algorithm in canonical ensemble;刚性多原子分子的正则系综分子动力学算法
延伸阅读
分子动力学方法分子式：CAS号：性质：是计算机模拟技术的主要方法之一。该方法是利用数值技术求解系统运动的方程组，从而得到N个经典粒子系统的相轨道，进而研究体系的·平衡热力学性质，结构动力学性质，非平衡输运性质等。1959年首先在IBM704计算机上实现了硬球势MD方法，随后发展了连续势MD方法、各向异性势MD方法、非平衡MD方法以及定常温度MD方法等。MD方法可计算模拟系统的各种性质，模拟非晶态形成过程和表面物理过程以及进行水溶液、冲击波模拟等等。
