Aspen模拟如何添加自定钠盐组分
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 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 2C 3C 12C 13
THE FUNCTIONAL GROUPS GENERATED
GROUP NUMBERNO. OF OCCUR. GROUP NUMBERNO. 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 1N 10
THE FUNCTIONAL GROUPS GENERATED
GROUP NUMBERNO. OF OCCUR. GROUP NUMBERNO. 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 1N 10
THE FUNCTIONAL GROUPS GENERATED
GROUP NUMBERNO. OF OCCUR. GROUP NUMBERNO. 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
页:
[1]