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A MODIFIED HARD -SPHERE THREE -PARAMETEREQUATION OF STATE (Ⅱ)FOR PREDICTING THERMODYNAMIC PROPERTIES OF PURE SUBSTANCES

Li Ping and Xu Zhihong (Institute of Chemical Metallurgy , Academia Sinica, Beijing 100080)   

  • Online:1993-04-25 Published:1993-04-25

修正的硬球三参数状态方程(Ⅱ)纯物质热力学性质的预测

李平,许志宏   

  1. 中国科学院化工冶金研究所计算机化学开放实验室,中国科学院化工冶金研究所计算机化学开放实验室 北京100080.天津大学化工系 ,北京100080

Abstract: In order to extend the applicability of the MCSPT equation to other substances including ether, ester, ketone, amine, nitrile etc. The characteristic parameters of the MCSPT equation A 1, A2, A3, A4 and A5 are generalized with acentric factor. w and critical compressibility factor Zc. Saturated properties for 72 substances and the enthalpies of vaporization for 151 substances, including strongly polar componds, are predicted by the generalized MCSPT equation. The results show that of the generalized MCSPT equation is possessed of good adaptability and accuracy.

摘要: 对本文(I)报中MCSPT方程与物质有关的参数A_1、A_2、A_3、A_4和A_5给出了以偏心因子ω和临界压缩因子Z_c为关联因子的普遍化关联式,从而将MCSPT方程推广到极性、强极性物质热力学性质的预测.通过对72种物质饱和液体密度和151种物质液体蒸发焓的计算结果表明,MCSPT不仅能精确地预测物质的饱和性质,而且也能准确地计算焓差.