摘要
由于具有较低的临界温度以及适中的临界压力,超临界CO2成为最为常见的超临界流体,被广泛应用到超临界萃取和制冷等领域.充实超临界CO2体系的基础物性数据,对于进一步利用超临界CO2具有积极意义.运用平衡分子动力学方法,以Lammps免费开放源代码模拟平台为基本框架,自行编译针对超临界CO2特性的脚本文件,对超临界CO2体系的黏度物性进行计算,并将计算结果与成熟的物性数据库进行对比.结果表明,所编译脚本文件计算值与相关数据误差在0.5%以内,说明使用该方法用来获得超临界CO2黏度是可行的.
Supercritical CO2 was the most commonly used supercritical fluid due to its low critical emperature and moderate critical pressure. It has found wide applications in various fields,such as supercritical fluid extraction,cooling system,and rapid expansion of supercritical solution,etc. Enriching the basic physic data of supercritical CO2 is of positive significance. Equilibrium molecular dynamics simulations were carried out in this study to investigate the viscosity of supercritical CO2. The numeration process was conducted by our compiled script,based on the Lammps simulator,which was a classical molecular dynamics code. The calculation outcome were compared with the mature property database. The results showed that the error was less than 0. 5% between the calculation and that of the database. And it was feasible to use the presented method to obtain the supercritical CO2 viscosity.
出处
《郑州大学学报（理学版）》
CAS
北大核心
2015年第2期101-103,108,共4页
Journal of Zhengzhou University:Natural Science Edition
基金
中国博士后科学基金资助项目
编号2014M552011
河南省基础与前沿项目
编号132300410104
关键词
超临界CO2
分子动力学
黏度
supercritical CO2
molecular dynamics
viscosity
