基于SRK系列状态方程的组元逸度系数计算方法  

The method of fugacity coefficient calculation based on SRK series equation of state

作　　者：彭新文 

机构地区：[1]惠生工程(中国)有限公司技术发展中心,上海201210

出　　处：《计算机与应用化学》2016年第1期107-110,共4页Computers and Applied Chemistry

摘　　要：组元逸度系数的计算是状态方程法求解相平衡的关键。未经改进的SRK状态方程不适用于含极性物系,为了扩展SRK状态方程的应用范围,采用高级混合规则的SRKP、SRKM、SRKS状态方程得到发展,但尚未有文献给出这些状态方程计算组元逸度系数的方法或计算方法不完全准确。本文从这些状态方程的定义出发,运用数学推导的办法,得到了这些状态方程计算组元逸度系数的方法,所得方法的计算结果与PRO/II软件的计算结果完全一致。本文推导所得的表达式可扩展应用到PR系列状态方程,从而得到PR系列状态方程计算组元逸度系数的方法。本文工作为应用这些状态方程自编程序进行相平衡数据回归或进行相平衡计算提供理论依据。The calculation of fugacity coefficient was vital for phase equilibrium calculation. The SRK equation of state was not suitable for polar containing systems. In order to expand the application range of SRK equation of state, SRKP, SRKM, SRKS with advanced mixing rules were developed, but the fugacity calculation methods of these equation of state were not yet given in literature or not entirely accurate. From the definition of SRK, SRKP, SRKM, SRKS equation of state, the computational expressions were obtained by using mathematical derivation method, the computational results had a good accordance with PRO/II software. The derived expression of could extend application in PR equation of state, then obtaining the fugacity coefficient calculation method of PR equation of state. This work could provide significant theoretical basis for self-compiling program with these equations of state, which were used to regress parameters from phase equilibrium data or to calculate phase equilibrium.

关 键 词：SRK 状态方程 组元 逸度系数 计算方法 

分 类 号：TQ013.1[化学工程] O642.4[理学—物理化学]