AQSol Overview

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AQSol
Overview 		AQSol
Model Configuration 		AQSol
Direct Calc Model 		AQSol
Side Calc Model 		AQSol
Reactor 		AQSol
Evaporator 		AQSol
Flash Tank 		AQSol
Reverse Osmosis 		AQSol
Feeder Model

Latest SysCAD Version: 18 May 2023 - SysCAD 9.3 Build 139.33001

Related Links: TCE Functionality Overview, TCE Species Mapping, TCE Configuration Options, Generate SysCAD database from AQSol Configuration File, AQSol Example Projects

Formally released as part of Build 139.30140 (first available as BETA version in Build 138). The AQSol SysCAD TCE option and models documentation is for the latest version of SysCAD.

Overview

The AQSol program can be used for general phase equilibrium calculations and process simulations for aqueous solutions.

  • The AQSol software is developed and maintained by Aqueous Solutions ApS, Søborg, Denmark (refer to www.phasediagram.dk for further information).
  • It is assumed that the user has some familiarity with the theory and use of the AQSol program.
  • This SysCAD TCE library option (in ScdAQSol.DLL) requires the SysCAD "Energy Balance", "Integration Libraries" (formerly "SMDK Runtime") and "TCE" add-ons. For Build 139 from August 2022, a TCE add-on is required instead of a separate individual AQSol License add-on.
  • AQSol must be installed on the computer for the option to work.
  • AQSol001 can be downloaded (from www.phasediagram.dk/products) and used for evaluation purposes with a standard SysCAD license. Distributed AQSol example projects use AQSol001.
  • For SysCAD, the 32-bit AQSol DLLs must be selected (for example AQSol00132.dll). SysCAD will not work with 64-bit AQSol DLLs.
  • AQSol is used in a flexible way in Unit or Control models at appropriate locations in a plant model. It is not implemented as a Species Properties Model.

AQSol Software

Aqueous Solutions ApS (www.phasediagram.dk)

AQSol software, developed by Aqueous Solutions ApS (www.phasediagram.dk), is based on an advanced thermodynamic model for salt solutions. It is used extensively in industries where a good understanding of electrolyte solution chemistry is important, such as lithium, potash, base metals, and many others. Input to the software is temperature, pressure (for VLE enabled software products), and ionic composition. Based on this input, AQSol will calculate the amounts and types of precipitate, if any. The software includes all solid phases that are reported with consensus in the open literature. The stable solid phases are found by Gibbs energy minimization. In addition, the enthalpy and the density of the liquid and solid phases are calculated. The bubble point pressure, pH, mean ionic activity coefficient, water activity, and heat capacity of the liquid phase are also calculated. AQSol software is custom built to meet the specific needs of clients. For more information, please contact Aqueous Solutions ApS at [email protected].

Models

AQSol Option unit models:

  • AQSol Model Configuration - Used to define and view various options for the selected AQSol database, including management of mapping of SysCAD species list to species list used in AQSol.
  • AQSol Direct Calc Model - Stand alone unit model to perform side calculations using AQSol for predicting aqueous chemistry equilibrium conditions and properties on a user defined AQSol stream.
  • AQSol Side Calc Model - Stand alone unit model to perform side calculations using AQSol for predicting aqueous chemistry equilibrium conditions and properties on a SysCAD stream in the current project.
  • AQSol Reactor - Include this model in a SysCAD stream to use AQSol to calculate predicted outlet conditions. Functionality is similar to SysCAD Reaction Block and FEM where for a given feed reactions occur with optional heat exchange. The model can be configured in a number of ways for different purposes.

The following unit models are new for build 139:

  • AQSol Evaporator - Include this model in a SysCAD flowsheet to model an evaporator using embedded AQSol calculations.
  • AQSol Flash Tank - Include this model in a SysCAD flowsheet to model a flash tank using embedded AQSol calculations.
  • AQSol Reverse Osmosis Unit - Include this model in a SysCAD flowsheet to model reverse osmosis using embedded AQSol calculations. AQSol can be used to calculate maximum permeate recovery (to incipient solids formation) and other operating modes.

The following unit model is available in build 139.30807 or later:

  • AQSol Feeder Model - Include this model in a SysCAD flowsheet to specify a feed using AQSol species.

Species Mapping:

  • Ionlist is used to breakdown the species to ions. Please see Species Mapping for more information on this topic.

AQSol evaporation models using AQSol dlls that do not incorporate VLE calculations are suitable for water evaporation only.

AQSol SysCAD Project Workflow

The list below are some recommended steps in creating a new AQSol SysCAD project group.

If user only intend to use AQSol for standalone equilibrium calculations, thus not linking it to existing SysCAD stream or species database, then follow the (A). If user wishes to use AQSol to evaluate SysCAD streams, then follow (B).

Important Notes:

  1. Older versions of the AQSol software may require an AQSol configuration file.
  2. It is recommended to contact Aqueous Solutions ApS to obtain an updated dll version.
  3. If you wish to use the older version of AQSol dll, you will need to create an AQsol configuration file (AQSolxxx.dat):
    • create a valid AQSolxxx.dat file using the AQSolxxx.xlsm file and copy into the CfgFiles subfolder of the project you wish to open (or create)
    • The Demo AQSol001.xlsm can be found inside the AQSol installation folder.
    • see AQSol Referenced_File for instructions.

(A) Using AQSol as stand-alone thermodynamic calculation engine to perform AQSol equilibrium calculations:

  1. If using a Build before 139.30140 extract the AQSol option dlls from the binxxx_xxxxx_c_ScdAQSol.zip into the SysCADxxx bin folder.
  2. Create a Configuration File,
    • select the AQSol models in step 1 of 2 of edit configuration file,
    • In Step 2 of 2 of edit configuration file, select the the AQSol dll from the TCE tab .
  3. Create or open a SysCAD project using the cfg file you have just edited.
  4. Insert a AQSol Model Configuration
    • load in the AQSol Model Definition file
  5. Inset a AQSol Direct Calc Model. Use the direct calc to perform AQSol equilibrium calculations.

(B) Using AQSol to evaluate SysCAD streams or as part of the SysCAD flowsheet:

  1. If using a Build before 139.30140 extract the AQSol option dlls from the binxxx_xxxxx_c_ScdAQSol.zip into the SysCADxxx bin folder.
  2. Create a SysCAD.93.db3 file, the SysCAD database must contain the same number of individual phases as the AQSol model file.
    • A Utility is available to assist user with the creation of SysCAD.93.db3 file.
    • The database is created using existing SysCAD data, AQSol Model data is not transferred to the SysCAD database.
    • Once a SysCAD.93.db3 file has been create, copy this database and the IonList.txt into the AQSol SysCAD project \CfgFiles subfolder
  3. Check and edit the SysCAD.93.db3 file inside the CfgFiles subfolder and correct any missing data.
  4. Create a Configuration File,
    • select the AQSol models in step 1 of 2 of edit configuration file,
    • In Step 2 of 2 of edit configuration file, select the required Species from the Species Tab.
    • select the AQSol dll from the TCE tab .
  5. Create a SysCAD project.
  6. Add AQSol Model Configuration,
    • load in the AQSol Model .dll file
    • complete the AQSol Species to SysCAD Species Mapping.
    • Edit SysCAD.93.db3 and configuration file if species are missing.
  7. Once species mapping is satisfactory, add AQSol unit models to the project where appropriate.

Utility

Generate SysCAD database from AQSol Configuration File

Referenced File

This section only applies to older versions of the AQSol software where an AQSol Configuration Database (*.dat) file is required. Please contact Aqueous Solution ApS to update your AQSol software with an updated version that does not require an AQSol configuration file.

The file that will be referenced by the SysCAD AQSol Model Configuration is a user-created AQSol Database (*.dat) file.

At least one AQSol database (.dat) file must be present in order to run the AQSol option. Each .dat file points to a valid AQSol dll. The AQSol dll can be purchased from Aqueous Solutions. Each dll requires a license from AQSol to operate.

The species used by AQSol is built into the dll file. AQSol will only evaluate species defined within this dll. The user can check the species list for the AQSolXXX dll via the provided Excel spreadsheet AQSolXXX.xlsm. Information from this file is also used to create the .dat file (required by SysCAD).

To create the .dat file:

  1. Use the same name as the AQSol dll. For example: “AQSol001.dat” for “AQSol001.dll”
  2. The .dat file is a text file, the basic layout (section headings) include:
    • Name of a valid licensed AQSol dll
    • Interface ID (use 0 for the demo AQSol001.dll, use 1 for licensed AQSol dll)
    • Aqueous (add all aqueous species after this line)
    • Solid (add all solid species after this line)
    • Gas (add all gaseous species after this line)
    • Properties (add all the properties to be calculated after this line)

Notes:

  1. This file is essential for the AQSol functionality to work in SysCAD.
  2. The file can be saved at any location - it does not have to be saved in the SysCAD project.
  3. The file can have NN+/NN- species in it. If there are there, SysCAD will ignore them. If the file creator chooses to remove them, this is also not an issue.
  4. The order of species CANNOT be changed from that listed in the accompanying AQSol spreadsheet. You can have phase headings listed more than once. For example:
Li2SO4(s)
Next species is a gas...
Gas
CO2(g)
HCl(g)
Next species is a solid again...
Solid
Li2CO3(s)

Click here for an example file, AQSol001.dat

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