摘要
PC-SAFT(Perturbed-Chain Statistical Associating Fluid Theory)状态方程可以准确计算聚合物的物性,但是基于序贯算法的PC-SAFT状态方程模型收敛性较差。本文在MATLAB软件环境下编制了PC-SAFT状态方程模型的计算程序并用联立法求解,将乙烯、氢气、乙烯-氢气双组分、含聚合物的多组分等体系的物性与Aspen Plus软件模拟所得的数据进行比较,结果十分吻合。同时在MATLAB软件环境下编制了序贯法求解的PC-SAFT状态方程计算程序,在收敛步数方面与联立法程序进行了比较,联立方程法显示了明显的优势。
The equation of state of PC-SAFT （Perturbed-Chain Statistical Associating Fluid Theory） can be used to calculate the physical properties of polymers accurately. However, based on sequential method, the astringency of PC-SAFT is not very good. This article established the model of PC-SAFT EOS through simultaneous method in MATLAB software, and calculated the physical properties of pure ethylene, pure hydrogen, two-component system of ethylene and hydrogen as well as multi-component system containing polymer. Compared the physical properties data with the data obtained from the simulations of Aspen Plus software, the results were in great agreement. Moreover, this article established the model of PC-SAFT EOS through sequential method in MATLAB software, and compared the number of convergence steps with the model through simultaneous method, the model through simultaneous method showed obvious advantage.
出处
《计算机与应用化学》
CAS
2015年第12期1453-1456,共4页
Computers and Applied Chemistry
基金
国家自然科学基金资助项目(61374205)
