物性模拟warning

jingkao · 发表于 2020-3-28 12:50:06

由于自己做的模拟需要先知道各种硫分子以及多硫化氢的吉布斯自由能G，焓H和熵S，用到aspen plus的物性模拟功能（estimation）。
①但是aspen plus的物性模拟功能在模拟时结果总是会带warning，以S8分子为例（下方WARNING字段），我查到几种method里有S-S，-SH官能团，编号均在1000以内，但是并没有发现可以改动的地方，那么该如何消除warning？
②而且经过查阅《克劳斯硫磺回收手册》、《兰氏化学手册》以及一些相关文献，找到的一部分硫分子和多硫化氢的热力学性质数据，发现模拟的结果与实验数据相差较大，该如何改进A+模拟精度？
以上两问题困扰我许久，希望各位予以解惑

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*  WARNING
FUNCTIONAL GROUP GENERATION FOR THE UNIFAC METHOD CANNOT BE COMPLETED
FOR COMPONENT S8.  THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1  S 2  S 3  S 4  S 5  S 6
S 7  S 8

*  WARNING
FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED
FOR COMPONENT S8.  THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1  S 2  S 3  S 4  S 5  S 6
S 7  S 8

*  WARNING
FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED
FOR COMPONENT S8.  THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1  S 2  S 3  S 4  S 5  S 6
S 7  S 8

*  WARNING
FUNCTIONAL GROUP GENERATION FOR THE UNIF-R4 METHOD CANNOT BE COMPLETED
FOR COMPONENT S8.  THE FOLLOWING ATOMS WERE NOT MATCHED:
S 1  S 2  S 3  S 4  S 5  S 6
S 7  S 8

AlexCui · 发表于 2020-3-28 12:50:06

这个问题我也遇到过

55656937 · 发表于 2020-3-28 12:50:06

用hysys里的硫回收包

物性模拟warning

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