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Thesis Advisor许志宏
Degree Grantor中国科学院研究生院
Abstract本论文初步评价了近十几年来发展的状态方程的适应力能及可靠性,建立了一个用于计算热学过程的程序系统ESTC(Equation of State and Thermodynamic process Calculation system),其主要内容如下。在广泛的文献调研基础上,选择了10个具有代表性及通用性的状态方程(PRSV、PRSV2、MOPR、PT、M3P1T、O3P1T、TB、AL、CSPT和CCOR),在VAX机上编写了计算机程序;目前程序系统ESTC含有15个状态方程(除上面10个外,另外5个是SRK、PR、BWR、BWRS和LKS方程)及2个活度系数模型UNIFAC和Modified UNIFAC。ESTC具有10个功能,可以用于计算有关焓、熵、有效能和汽液相平衡的热力学过程。提出了一种选择CSPT六次方状态方程液相根的方法。本工作对ESTC系统中的12个状态方程(SRK、PR、PRSV、PRSV2、MOPR、MPT、M3P1T、O3P1T、TB、AL、CSPT和CCOR)进行了考核及比较。计算的性质包括161个化合物的饱和液体体积,乙酸的饱和汽体体积,134个化合物的蒸发焓,及29组非极性、弱极性和60组极性二元体系的汽液平衡。得到的主要结果如下:关于饱和液体体积的计算,从总体来看,CSPT方程适用的温度和压力范围最宽。当时比温度较低时(Tr < 0.4),仅有CSPT方程可以给出比较精确的计算值,其它方程均有大的偏差。除了低的对比温度区域,PT方程也可给出好的计算结果。在临界区域,CSPT和PT方程的计算精度最高;关于蒸发焓的计算,在本文所考察范围内,各方程的误差都不大,CSPT方程的平均误差最小。各方程都不适于对乙酸饱和汽体体积和蒸发焓的计算。通过实验数据优化方程中的相互作用参数可明显地改进对非极性、弱极性、甚至许多极性物质二元汽液平衡性质的计算结果。在本文所研究的体系中,有少数极性混合物不能由优化相互作用参数改进计算结果。12个方程中,无论是对非极性还是极性化合物波液平衡性质,MOPR计算的误差最小。SRK和PR方程虽然不能准确地推算物质的饱和液体体积,但在计算汽液平衡性质时却能给出较好的结果。本文研究结果表明,近年来发展的状态方程与70年代相比进步较小,各方程有各自的适用范围和局限性,本工作为建立热力学模型选择智能软件系统以帮助工程设计者正确使用状态方程提供了基础。
Other AbstractThe aim of this work is evaluate the adaptability and reliability of the equations of state developed during the last decade, and to establish a program package for thermodynamic process calculations. The characteristics of newly developed equations of state are reviewed and discussed. Ten equations of state, PRSV, PRSV2, MOPR, PT, M3P1T, O3P1T, TB, AL, CSPT and CCOR, are programmed on the VAX-11/780 computer. A program package ESTC (Equation of State and Thermodynamic process Calculation system) is established, which contains 15 equations of state(SRK, PR, BWR, BWRS, LKS, PRSV, PRSV2, PT, M3P1T, O3P1T, TB, AL, CSPT and CCOR), and two activity coefficient models(UNIFAC and modified UNIFAC). The ESTC has 10 functions while can be used for enthalpy, entropy, availability energy and vapor-liquid equilibrium calculations. Twelve equations of state(SRK, PR, PRSV, PRSV2, MOPR, PT, M3PIT, O3P1T, TB, AL, CSPT and CCOR) are examined by comparing experimental and calculated values of saturated liquid volume for 161 compounds, saturated vapor volume for acetic acid, enthalpy of vaporization for 134 compounds, and vapor-liquid equilibrium constant for 29 non-polar or week-polar and 60 polar binary systems. The results obtained show: Considering the adaptability at different conditions of temperature and pressure, CSPT equation is the best one for the calculation of saturated liquid volume, and around critical region the smallest deviations are given by CSPT and PT equations; CSPT equation shows the best capability in the calculation of enthalpy of vaporization; None of these equations can be used to deal properly with saturated vapor volume and enthalpy of vaporization of acetic acid; For non-polar, weak-polar and even many polar mixtures, the correlated results of vapor-liquid equilibrium constants can be apparently improved by optimizing binary interaction parameters. Some polar mixtures can not be successfully correlated with these equations; From our calculated results on vapor-liquid equilibria, MOPR equation shows the best adaptability for both non-polar and polar mixtures. Although SRK and PR equations can not produce reliable values of saturated liquid volume, they give good correlated results of vapor-liquid equilibria. Based on the extensive tests in this work, it can be concluded that the improvement on the equations of state developed in recent years is not so great as in 70's, and each equation has its advantages and limits in nature. The particularities of the equations studied in this work is going to be systemized to form an expert system for helping the designer to use the equations properly.
Document Type学位论文
Recommended Citation
GB/T 7714
陈爱华. 状态方程的评价与热力学应用程序系统-ESTC[D]. 中国科学院研究生院,1991.
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