离子液体体系气液平衡数据回归问题？ 离子液体和水的气液平衡数据回归问题 离子液体 1-butyl-3-methylimidazolium chloride （[BMIM][Cl]）在Aspen 数据库中缺失，自己添加，并加入沸点，相对分子质量，临界温度、压力、体积等信息。 输入文献实验数据，进行回归，采用NRTL模型回归，回归出现以下问题。 计算错误报告如下： << Loading Simulation Engine 17:01:16 Tue May 11, 2010>> -> rocessing input specifications ... * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIFAC METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1750 1 1065 1 1015 2 1010 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1750 1 1065 1 1015 2 1010 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1750 1 1065 1 1015 2 1010 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-R4 METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1750 1 1065 1 1015 2 1010 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE BENSON METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 C 3 C 4 N 5 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 100 1 101 2 229 1 230 1 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE JOBACK METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: N 2 N 5 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 100 2 101 3 113 3 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE BENSONR8 METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 C 3 C 4 N 5 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 100 1 101 2 229 1 230 1 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE GANI METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: C 1 N 2 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1750 1 1065 1 1015 2 1010 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE REICHENB METHOD CANNOT BE COMPLETED FOR COMPONENT IL. THE FOLLOWING ATOMS WERE NOT MATCHED: N 2 N 5 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 100 2 101 3 112 3 ->Data Regression begins ... BEGIN CASE R-1 TIME = 0.03 *** SEVERE ERROR IN PHYSICAL PROPERTY SYSTEM IDEAL GAS MODEL HAS MISSING PARAMETERS: CPIG/1ST ELEMENT (DATA SET 1) MISSING FOR COMPONENT IL ****PROPERTY PARAMETER ERROR ERRORS ENCOUNTERED IN CALCULATION OF IDEAL GAS PROPS FOR HIG,DHIG PLEASE FIX THE ERRORS, RE-INITIALIZE, AND RUN AGAIN. ! Calculations stopped because of missing property parameters 附件为模拟BKP文件，版本V7.1。请做过此类体系的盖德帮忙。 如有兴趣可联系 husong@mail2.sysu.edu.cn Aspenplus公司工程师回复如下： From the error messages, it looks like that you try to use the UNIFAC and its variant methods to estimate the unknown properties of BMIM-Cl. The Unifac methods are not valid for electrolytes and ions, hence no estimation results are generated. The regression run is terminated because the heat capacity equation is not available which is required for enthalpy calculation. There are some resources that you need to gain access: Http://support.aspentech.com -> Knowledge base. I believe Prof Chen already has an account. BMIM-CL and BMIM+ is an unknown electrolyte and ion which you need to define and provide some essential information to start. These solutions will be useful: 应版主 llbear 要求，附上Aspen solutions内容 An example on how to create non-databank ion, salt and a complete dissociated electrolyte Solution ID: 102333 Product(s): Aspen Plus Version(s): 10.1 Primary subject: Physical Properties, Electrolytes, Thermodynamic Properties Last Modified: 17-Feb-2005 Attached files (filesize): new-ion-salt--dissoc-elec.bkp (75k): backup file new-ion-salt--dissoc-elec.inp (4k): input file Associated Solutions: ID: 102334 An example on how to enter a non-databank ion and a non-databank volatile electrolyte ID: 104189 What parameters are needed to create a non-volatile component? Applicable Version(s) 10.1 and higher Problem Statement How is it possible to create non-databank ion, salt and a completely dissociated electrolyte? Solution Attached is an example on how to create non-databank ion, salt and a complete dissociated electrolyte. The values for the parameters entered in this example are all fictitious and meant for example only. The minimum number of parameters needed were entered. The parameters for the new salt and ions are entered on the Property/Parameters forms. The parameters entered are as follows: New Salt: MW Molecular Weight DHSFRM Solid enthalpy of formation at 25 C DGSFRM Solid free energy of formation at 25 C CPSDIP Coefficients for the DIPPR solid heat capacity equation VSPOLY Coefficients for the Solid molar volume equation PLXANT Coefficients for the Extended Antoine vapor pressure equation New Electrolye: MW Molecular Weight DHSFRM Solid enthalpy of formation at 25 C DGSFRM Solid free energy of formation at 25 C PLXANT Coefficients for the Extended Antoine vapor pressure equation New Ion: MW Molecular Weight DHAQFM Aqueous enthalpy of formation at infinite dilution and 25 C DGAQFM Aqueous free energy of formation at at infinite dilution and 25 C PLXANT Coefficients for the Extended Antoine vapor pressure equation The first element of PLXANT is set to -1e20 for all new components in order to make these components non-volatile. See solution 104189 for more details. The chemistry for the salt dissocition and the complete dissociation of the new electrolyte is added to the Reactions Chemistry Global form. Chemistry: NEW-SALT <--> NEW-ION+ + CL- NEW-ELEC --> NEW-ION+ + OH- Keywords ion, electrolyte, salt What parameters are needed to create a non-volatile component? Solution ID: 104189 Product(s): Aspen Plus, Aspen Properties Version(s): 10.1, 10.2 AES SP1, 11.0, 11.1, 11.1 AES SP1, 11.1 CH1, 12.1, 2004, 2004.1, 2006, 2006.5, V7.0, V7.1 Primary subject: Physical Properties, Thermodynamic Properties, Parameters Last Modified: 25-Jan-2001 Attached files (filesize): nonvolatile comp.txt (9k): List of parameters set when PLXANT/1 = -1d20 Associated Solutions: ID: 102333 An example on how to create non-databank ion, salt and a complete dissociated electrolyte ID: 102334 An example on how to enter a non-databank ion and a non-databank volatile electrolyte Creation Date: 22-Jan-2001 02:40PM Applicable Version(s): Aspen Plus - all versions Problem Statement: What parameters are needed to create a non-volatile component? Solution: For an activity coefficient Property Method, the values of the Extended Antoine vapor pressure parameter (PLXANT) of -20 and 0 for the first and second elements respectively will make a component effectively non-volatile. This assumes that other parameters are available or will be entered for a component.However, for completely non-volatile components that have limited data available such as electrolyte ions. It is possible to use a value for the first element of PLXANT less than or equal to -1 x 1020 (entered as -1e15 or -1d15). This value is a flag that will also provide nominal values for TC, PC, ZC, TB, CPIG, DHVLWT, OMEGA and others. A full list of the parameters and the values used is attached. Most of the ions in the Aspen databanks use -1e20 for PLXANT; however, it is possible to enter any value less than or equal to -1e15 to set these non-volatile parameters. To enter PLXANT go to the Data Browser under Properties / Parameters / Pure Component and create a New T-Dependent Correlation type of parameter. Select PLXANT-1 from the list under Liquid Vapor Pressure and click OK. Then, enter the Component ID in the Components field and the values of the elements.It is necessary to use a different approach for an equation of state Property Method. For an equation of state, TC needs to be large and PC needs to be small. Some equations of state have model specific TC and PC parameters (e.g. TCPR for Peng-Robinson); however, these generally default to TC or PC if they are not available. A large value of TC such as 2000 K and a small value of PC such as 1E-10 atm would generally have the desired effect.To enter these scalar parameters go to the Data Browser under Properties / Parameters / Pure Component and create a new Scalar type of parameter and click OK. Then enter the Components, Parameters and values in the grid. KeyWords: solid nonvolatile 查看更多63个回答 . 1人已关注
液位控制器？ 高手看看：“The exchanger is to be back flooded via a level controller on the shellside to maintain cooling water flow rates for clean service and turndown.” 什么意思？谢谢！查看更多11个回答 . 4人已关注
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