物性估算的警告问题

kangjingwei001 · 发表于 1970-1-1 08:00:00

我做Na2S2O5的物性估算，结果警告如下：
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE UNIFAC METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            1200       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            1200       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   O 1  O 2  S 3  O 4  O 5  S 6
   O 7
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE UNIF-R4 METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            1200       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE JOBACK METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  S 6
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            128       3                119       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE OGATA-TS METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            104       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE GANI METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            1200       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE LYDERSEN METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  S 6
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            130       3                121       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE FEDORS METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            117       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE AMBROSE METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            127       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE BENSON METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   O 1  O 2  S 3  O 4  O 5  S 6
   O 7
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE BENSONR8 METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   O 1  O 2  S 3  O 4  O 5  S 6
   O 7
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE DUCROS METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   O 1  O 2  S 3  O 4  O 5  S 6
   O 7
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE LI-MA METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            104       1                162       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE REICHENB METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            117       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE ORRICK-E METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   S 3  O 4  O 5  S 6  O 7
                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.
            113       2
  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE RUZICKA METHOD CANNOT BE COMPLETED
   FOR COMPONENT NA2S2O5.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   O 1  O 2  S 3  O 4  O 5  S 6
   O 7
->Property constant estimation completed
求高手指导这是什么地方出问题了

yaphets · 发表于 1970-1-1 08:00:00

最近在估算某一物质时，我也遇到了这样的问题，我的解决方法是把我给我提示的各个基团贡献法下的缺失官能团分别对应添加。在模拟计算，这样就好了，但是会提示，ASPEN计算出的饱和蒸汽压不符合该物质常规沸点下的数据。我也不明白这样计算对不对。

靛香路 · 发表于 1970-1-1 08:00:00

楼主问题解决了吗？我也碰到了类似问题，求助

sundancekid · 发表于 1970-1-1 08:00:00

我曾经向aspen中手动添加数据库中没有的组分，用基团贡献法估算物性，然后出现了类似的情况。当时各种方法都没有找到其中的某个基团，我估计就是这样导致了估算失败的。

kangjingwei001 · 发表于 1970-1-1 08:00:00

sundancekid 发表于 2012-3-8 18:20

登录/注册后可看大图

我曾经向aspen中手动添加数据库中没有的组分，用基团贡献法估算物性，然后出现了类似的情况。当时各种方法都 ...

那你后来怎么解决的啊？我这个关键是钠离子那个离子键不知道怎么定义

sundancekid · 发表于 1970-1-1 08:00:00

kangjingwei001 发表于 2012-3-14 10:50

登录/注册后可看大图

那你后来怎么解决的啊？我这个关键是钠离子那个离子键不知道怎么定义

或许就是因为那个离子键导致了物性估算的报错，我没有解决，放弃了！但是幸运的是Aspen Plus V7.3这个时候发布了，而且网上有了破解版，新的数据库里有我想要的组分了。

物性估算的警告问题

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