采用双原子分子旋转计算及动量控制方法的空气分子动力学计算  

Simulations of physical properties of air by molecular dynamics method introduced the rotations of diatomic molecules and the momentum control

作　　者：张志杰[1] 张文飞[1] 张钧惠[1] 孙虹宇[1] 李小龙[1] 

机构地区：[1]燕山大学建筑工程与力学学院,河北秦皇岛066004

出　　处：《分子科学学报》2011年第3期203-207,共5页Journal of Molecular Science

摘　　要：用分子动力学方法,采用Lennard-Jones势函数对空气的物理性质进行了模拟计算.在模拟过程中,针对气体的特点,应用了对系统动能和动量的控制,以及双原子分子的旋转计算.模拟了不同高度下空气压强的变化,并计算了在标准大气压下空气温度和密度不同时黏度的变化.结果表明,用分子动力学方法模拟得到的空气物理参数与实测数据吻合较好.Oh the basis of the molecular dynamics method,We calculated physical properties of air.In the simulations,Lennard-Jones potential is adopted.According to the characteristics of air the controls of the kinetic energy,the momentum of the system,and the rotations of diatomic molecules were investigated.The variation of pressure with altitude and the viscosity under standard atmosphere with different temperatures and densities were simulated.The results showed that the simulated physical parameters fit well with the experimental data.

关 键 词：分子动力学模拟 Lennard-Jones势函数 压强 黏度 

分 类 号：O641[理学—物理化学]