Aspen模拟如何添加自定钠盐组分

roplem · 发表于 1970-1-1 08:00:00

我在模拟EDTA生产流程中需要的关键组分EDTA-4Na在库中没有，于是我自定了钠盐组分
但是在价键连接中没有NA离子的选项，导入mol图像后计算价键没有Na离子
用RStoic进行模拟显示原子不守恒,要怎样处理才能添加能够满足质量守恒的EDTA4Na盐

roplem · 发表于 1970-1-1 08:00:00

本帖最后由 roplem 于 2019-4-22 20:29 编辑

t1.apwz (284.3 KB, 下载次数: 1) 报告中显示说缺少结构以及物性方法有问题，不知道应该如何处理
   THE PAIR PARAMETERS FOR ELECNRTL OPTION SET HAS BEEN RETRIEVED FROM
   DATABANK ENRTL-RK.

   INFORMATION
   PURE COMPONENT PARAMETERS FOR SOME COMPONENTS ARE RETRIEVED FROM
   DATABANK ELECPURE. THESE PARAMETERS ARE USED WITH ELECNRTL METHOD.
   UNLESS YOU ENTER YOUR OWN PARAMETERS IN PROP-DATA PARAGRAPHS.
   PARAMETER VLBROC RETRIEVED FOR COMPONENT NH3

   PARAMETER THRSWT(ELEMENT/3) RETRIEVED FOR COMPONENT H2O

   PARAMETER PLXANT RETRIEVED FOR COMPONENT H2O

   STRUCTURE FOR COMPONENT H2O HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES
   USE THE STRUCTURES PARAGRAPH TO DEFINE STRUCTURES OF THIS COMPONENT.

  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE BENSON METHOD CANNOT BE COMPLETED
   FOR COMPONENT EDTA-4NA.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   C 2  C 3  C 12  C 13

                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.

            235       2                165       4
            179       4                230       2

  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE REICHENB METHOD CANNOT BE COMPLETED
   FOR COMPONENT EDTA-4NA.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   N 1  N 10

                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.

            121       4                101       6

  * WARNING IN PHYSICAL PROPERTY SYSTEM
   FUNCTIONAL GROUP GENERATION FOR THE ORRICK-E METHOD CANNOT BE COMPLETED
   FOR COMPONENT EDTA-4NA.  THE FOLLOWING ATOMS WERE NOT MATCHED:
   N 1  N 10

                     THE FUNCTIONAL GROUPS GENERATED
      GROUP NUMBER  NO. OF OCCUR.    GROUP NUMBER  NO. OF OCCUR.

            117       4                100       6

   STRUCTURE FOR COMPONENT NH3 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES
   USE THE STRUCTURES PARAGRAPH TO DEFINE STRUCTURES OF THIS COMPONENT.

   STRUCTURE FOR COMPONENT HCHO HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES
   USE THE STRUCTURES PARAGRAPH TO DEFINE STRUCTURES OF THIS COMPONENT.

   STRUCTURE FOR COMPONENT C2H8N2 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES
   USE THE STRUCTURES PARAGRAPH TO DEFINE STRUCTURES OF THIS COMPONENT.

   STRUCTURE FOR COMPONENT NACN HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES
   USE THE STRUCTURES PARAGRAPH TO DEFINE STRUCTURES OF THIS COMPONENT.

   STRUCTURE FOR COMPONENT EDTA HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES
   USE THE STRUCTURES PARAGRAPH TO DEFINE STRUCTURES OF THIS COMPONENT.

   MW AVAILABLE FOR COMPONENT EDTA-4NA IS DIFFERENT FROM MW
   CALCULATED FROM FORMULA (ATOMNO/NOATOM).  CALCULATED VALUE IS USED.
   AVAILABLE MW = 292.2457    CALCULATED MW = 380.1730

  **  ERROR WHILE CHECKING INPUT SPECIFICATIONS
   BLOCK NAME: B1 MODEL NAME: RSTOIC
   REACTION NUMBER "1" DOES NOT SATISFY MASS BALANCE.
   THE ABSOLUTE ERROR IS  -48.044
   CHECK STOICHIOMETRY/MOLECULAR WEIGHTS.

! Errors while processing input specifications