Molecular dynamics simulations
Molecular dynamics simulations
复制标题
分子动力学模拟
DOI：
10.1088/0953-8984/16/5/006
复制
发表时间：
2004-02-11
影响因子：
2.7
通讯作者：
Varnik, F
中科院分区：
文献类型：
--
作者：
Binder, K;Horbach, J;Varnik, F
介绍了分子动力学（MD）技术的教程，并描述了一些典型的应用实例。这些模拟的目的和范围以及与其他模拟方法的关系进行了讨论，并描述了基本的MD算法。密集变量（温度T，压力P）的采样在运行中进行的微正则（NVE）合奏（N =粒子数，V =体积，E =能量）进行了讨论，以及实现其他合奏（例如NVT合奏）。对于一个典型的应用实例，熔融二氧化硅，各种传输系数（自扩散常数，粘度，热导率）的估计进行了讨论。作为非平衡分子动力学的一个例子，玻璃形成聚合物熔体剪切下的研究被提及。
A tutorial introduction to the technique of molecular dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is discussed, and the basic MD algorithms are described. The sampling of intensive variables (temperature T, pressure p) in runs carried out in the microcanonical (NVE) ensemble (N = particle number, V = volume, E = energy) is discussed, as well as the realization of other ensembles (e.g. the NVT ensemble). For a typical application example, molten SiO2, the estimation of various transport coefficients (self-diffusion constants, viscosity, thermal conductivity) is discussed. As an example of non-equilibrium molecular dynamics, a study of a glass-forming polymer melt under shear is mentioned.