t1.apwz

本帖最后由 roplem 于 2019-4-22 20:29 编辑

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