v8.4脱硫模拟
在网上找了好久也没找到解决办法，实在是没辙了，附件已上传，麻烦大家帮我看一下，谢谢INFORMATION
THERE ARE HENRY COMPONENTS DEFINED IN THIS CASE, THE BINARY DATABANK
WILL BE SEARCHED AUTOMATICALLY FOR ANY AVAILABLE HENRY CONSTANTS.
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 CO2
PARAMETER VLBROC RETRIEVED FOR COMPONENT H2S
PARAMETER PLXANT RETRIEVED FOR COMPONENT H2O
PARAMETER THRSWT(ELEMENT/3) RETRIEVED FOR COMPONENT H2O
PARAMETER VLBROC RETRIEVED FOR COMPONENT NH3
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.
STRUCTURE FOR COMPONENT O2 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 H2S 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 FE+2 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 FE+3 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 S-2 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 HS- 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 CO2 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 HCO3- 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 CO3-2 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 OH- 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 H3O+ 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 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 NH4+ 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 S 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 H2CO3 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
PARAMETER DHFORM/ELEMENT1 (DATA SET 1)
UPPER BOUND VIOLATED FOR COMPONENT FE+3
VALUE =0.57128E+10, UPPER BOUND =0.50000E+10
**ERROR IN THE "REACTIONS" PARAGRAPH WHICH BEGINS ON LINE 307
FIRST ID: R-1 SECOND ID: POWERLAW
REACTION NUMBER 7 IN REACTION R-1 DOES NOT SATISFY MASS
BALANCE. THE ABSOLUTE ERROR IS-16.001
CHECK STOICHIOMETRY/MOLECULAR WEIGHTS.
从报错信息来看，你的ASPEN模拟主要存在电解质体系组分结构定义不全的问题。我来分步说明解决方案：
1 电解质组分结构补全
报错中所有带电荷的离子（如FE+2、HS-等）都需要在components-Structures里定义分子结构。以FE+2为例：
点击components-Structures-New
输入FE+2
在Draw界面画出Fe原子核带两个正电荷的结构
2 关键参数确认
ELECNRTL方法需要以下参数：
水相中H2S和CO2的亨利常数（Henry constants）
各离子对的NRTL交互参数
检查properties-parameters里是否缺失binary interaction parameters
3 常见处理技巧
遇到电解质体系收敛困难时：
先在闪蒸模块测试气液平衡
逐步增加反应器模块
调低收敛精度要求（0.001改为0.01）
4 特别注意事项
H2O必须使用TIP3P或TIP4P水模型
对于Fe2+/Fe3+体系需要添加Redox反应
建议先做简化版本（仅含H2S-CO2-H2O体系）测试
5 数据包选用
确认使用的是ELECNRTL专用数据包
检查properties-methods-parameters页面是否有红色警告
建议先解决结构定义问题，然后检查热力学方法选择是否合适。如果仍然报错，可以把收敛容差调大试试。这类湿法脱硫模拟的关键是要把电解质平衡反应设对。
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