立方型与PC-SAFT EoS对纯组分热力学性质预测能力的评价  

Evaluation of the Predictive Capability of Cubic and PC-SAFT EoS for the Thermodynamic Properties of Pure Components

作　　者：孙佳惠 王潇然 赵文英 项曙光[1,2] 金欣 SUN Jiahui;WANG Xiaoran;ZHAO Wenying;XIANG Shuguang;JIN Xin(Institute of Process Systems Engineering,Qingdao University of Science&Technology,Qingdao 266042,Shandong,China;College of Chemistry and Chemical Engineering,Qilu Normal University,Jinan 250200,China)

机构地区：[1]青岛科技大学过程系统工程研究所,山东青岛266042 [2]齐鲁师范学院化学与化工学院,济南250200

出　　处：《华东理工大学学报（自然科学版）》2024年第6期810-816,共7页Journal of East China University of Science and Technology

基　　金：国家自然科学基金(22178190,22008129)。

摘　　要：采用18类382种物质的沸点下饱和蒸气压、液体体积、蒸发焓的实验值评价Redlich-Kwong(RK)、Soave-Redlich-Kwong(SRK)、Peng-Robinson(PR)、扰动链统计缔合流体理论状态方程(PC-SAFT)状态方程(EoS)对热力学性质的预测能力,通过计算值和实验值的平均相对偏差,评价了4种状态方程对18类物质预测结果的准确性。结果表明,对沸点下蒸发焓、饱和蒸气压、液体体积预测结果最准确的是PC-SAFTEoS,平均相对偏差分别为1.57%、1.20%、0.99%;PR、SRK EoS对蒸发焓预测结果的平均相对偏差分别为2.57%和2.68%,对饱和蒸气压预测结果的平均相对偏差分别为1.47%和1.80%,且其对液体体积的预测结果平均相对偏差也远大于PC-SAFT EoS;RK EoS对3种热力学性质预测结果的平均相对偏差均超过18.00%。对有机物尤其是缔合物质的热力学性质的预测应该优先选择PC-SAFT状态方程。The experimental values of saturation vapor pressure,liquid volume,and enthalpy of vaporization for 18 classes of 382 substances were used to evaluate the predictive ability of the RK,SRK,PR,and PC-SAFT equations of state(EoS)for thermodynamic properties.The average relative deviations of the four EoS were obtained by comparing with the experimental data,and the accuracy of the four EoS in predicting the thermodynamic properties of the 18 classes of substances was evaluated.The results show that the PC-SAFT EoS has the most accurate predictions for the enthalpy of vaporization,saturation vapor pressure,and liquid volume,with average relative deviations of 1.57%,1.20%,and 0.99%,respectively.The average relative deviations of the PR and SRK EoS for the enthalpy of vaporization are 2.57%and 2.68%,respectively,and those for the saturation vapor pressure are 1.47%and 1.80%,respectively.Furthermore,the average relative deviations of the two EoS for liquid volume are much larger than those of the PC-SAFT EoS.The average relative deviations of the RK EoS for all three thermodynamic properties are all greater than 18.00%.For the prediction of thermodynamic properties of organic substances,especially for associating substances,the PC-SAFT EoS should be preferred.

关 键 词：有机物 状态方程 热力学性质 评价 预测能力 

分 类 号：TQ013.1[化学工程]