AQSol Side Calc Model

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Navigation: Models -> TPS Models -> AQSol Models -> AQSol Side Calc Model

AQSol Overview AQSol Model Configuration AQSol Direct Calc Model AQSol Side Calc Model AQSol Reactor

See also: AQSol SysCAD Project Workflow


New for Build 138. Currently in BETA - contact SysCAD for demonstrations or further information.


General Description

The AQSol Side Calc model allows the user to 'call' the AQSol solver to determine the state of a defined SysCAD stream/s. The user defines the SysCAD stream/s of interest, and the unit will then determine the equilibrium conditions of the resulting stream at the user defined conditions such as temperature or enthalpy. This is similar to the use of the AQSol Reactor using the Side Calc model option.

The model has no links to any other models in SysCAD. Therefore, this model is not a part of any SysCAD network, but is a stand-alone calculation that allows the user to check the status of a stream.

Notes

  1. The user MUST have added and configured a AQSol Model Configuration unit in the SysCAD project before this unit can function.
  2. The user MUST have installed a version of AQSol on their computer to make use of the AQSol functionality in SysCAD. Please see www.phasediagram.dk for more information.

Diagram

TPS Side Calc.png

The diagram shows the default drawing of a AQSol Side Calc unit model.

Inputs and Outputs

There are no connections to this unit.

Model Theory

The AQSol Side Calc Model uses the AQSol algorithms and data to determine the status of the aqueous solution in the defined stream/s.

The Input, Output and Diff pages are displayed using AQSol species, as defined in the database (dat) file specified in the corresponding AQSol Model Configuration unit model. The species used in the SysCAD project are shown on the optional Sp pages, shown as part of the QFeed, QUnmapped, QBypass, QRxnBypass and QProd pages.

The calculations performed are similar to using AQSol directly, except the contents of the SysCAD stream are mapped to equivalent AQSol species using the settings defined in the AQSol Model Configuration unit model. Please see www.phasediagram.dk for more information.

WorkFlow

The suggested workflow for configuring the model is:

  1. Make sure the project contains at least one of the AQSol Model Configuration model, and the model is loaded with the correct AQSol database file you would like to use for the side calculation.
  2. On the Side Calc AQSolSideCalc tab page, type in the name of the SysCAD stream or content you wish to evaluate (eg: P_001.Qo OR TNK_001.QFeed).
  3. Choose when to perform the calculation.
  4. Choose the Target Calculation Mode and fill in the required information based on the mode selection.
  5. Select the correct ChemModel (to match step 1).
  6. Perform an equilibrium calculation by pressing the "Calculate" button or pressing Solve in SysCAD.
  7. The Results are displayed on the Results and Output tabs.

Suggestions on how to use the results:

  • The AQSol Side Calc results can be used to assist with the configuration of with a SysCAD unit, normally with Reactions sub-model switched on. Based on the results of the AQSol Side Calc, the reaction and reaction extents can be configured to match results from the AQSol Side Calc. The user can use the Set Tag Controller to transfer AQSol Side Calc results to the SysCAD unit reaction block.

Data Sections

The tabs and variable names are described in detail in the following tables.

  1. AQSolSideCalc tab - This first tab allows the user to choose the desired SysCAD stream, corresponding AQSol Model Configuration unit and set some general options.
  2. QFeed - Optional tab, only visible if ShowQFeed is enabled on the first tab page.
  3. VLE - Optional tab, only visible if the UseSysCADVLE/VLE.On option is enabled on the first tab page.
  4. Bypass - Optional tab, only visible if the WithBypass option is enabled on the first tab page.
  5. Results tab - This tab displays the key results of the calculations.
  6. Input tab - This tab displays a summary of the mapped Input stream as AQSol species.
  7. Output tab - This tab displays the Output stream results including the amounts of each AQSol species present in the final mixture.
  8. Diff tab - Optional tab, only visible if the ShowRxnDiff option is enabled on the first tab page. This tab displays the amounts of each species which are formed or reacted as part of the calculations.
  9. ElemBal tab - This tab displays an elemental balance between the Input and Output streams.
  10. Deportment tab - Optional tab, only visible if the PhaseElemDeportment option is enabled on the first tab page. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
  11. ParamSweep tab - Optional tab, only visible if the ShowPlotter option is enabled on the first tab page. This tab allows the user to generate sets of data.
  12. SpForPlot tab - Optional tab, only visible if the SelectSp option is enabled on the ParamSweep tab. This tab allows the user to select which species to be reported in the sets of data to be generated.
  13. QUnmapped - Optional tab, only visible if ShowQUnmapped is enabled on the first tab page.
  14. QBypass - Optional tab, only visible if ShowQBypass is enabled on the first tab page.
  15. QRxnBypass - Optional tab, only visible if ShowQRxnBypass is enabled on the first tab page.
  16. QProd - Optional tab, only visible if ShowQProd is enabled on the first tab page.
  17. AQSolProps tab - This tab returns the AQSol calculated properties.
  18. Info tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.

AQSolSideCalc tab page

Unit Type: AQSolSideCalc - The first tab page in the access window will have this name.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Tag Display This name tag may be modified with the change tag option.
Condition Display OK if no errors/warnings, otherwise lists errors/warnings.
ConditionCount Display The current number of errors/warnings. If condition is OK, returns 0.
GeneralDescription / GenDesc Display This is an automatically generated description for the unit. If the user has entered text in the 'EqpDesc' field on the Info tab (see below), this will be displayed here. If this field is blank, then:
  • For pipes, SysCAD will use the text in the 'ConnectDesc' field - this displays the Source and Destination tags of the pipe;
  • For Feeders/Cross Page Connectors, SysCAD will display the state of the unit, i.e. if it is a Feeder or a Sink, etc.;
  • For other units SysCAD will display the unit class ID.
======== BETA VERSION ========
This program contains AQSol Copyright Aqueous Solutions Aps, Denmark
Requirements
On Tickbox If this option is deselected, the AQSol SideCalc model will not be operational and thus no calculations will be performed.
SourceTag Input The tag of the stream that the user wants to perform a AQSol side calculation on. The format is:

[Unit Operation Tag Name].[Tab Page Name]

Examples: XPG_1.QProd, P_1.Qo, X_1.QProd, TNK_1.QFeed

CalcWhen Manual The side calculation will only be performed if the user presses the Calculate button.
EachIter The side calculation will be performed at the end of each iteration during the model run.
OnStop The side calculation will be performed once at the end of the run when the model is stopped.
CheckTag Check Tag.png If the user clicks on this button, SysCAD will check that the SourceTag is a valid stream.
Calculate Calculate.png Click on this button to perform the side calculation to determine the conditions of the final solution, based on the specified target value.
AllowUnmappedDuringSolve / Slv.AllowUnmapped Tickbox If enabled, unmapped species will be ignored with no warnings given.
Target Calculation
OpMode...
OpMode Temperature The target variable is the Temperature of the final solution.
FeedT The target variable is the Temperature of the feed solution.
Enthalpy The target variable is the Enthalpy of the final solution.
PhaseFormation The target variable is the amount of a particular phase present in the final solution.
TemperatureReqd / T_Reqd Input Only visible if OpMode = Temperature. The user specified target temperature for the final solution.
dEnth.Reqd / dH.Reqd Input Only visible if OpMode = Enthalpy. The user specified target duty.
Phase List Only visible if OpMode = PhaseFormation. The user can select one phase from the list of all phases in the AQSol database.
MoleBasis Tickbox Only visible if OpMode = PhaseFormation. Selecting this tickbox allows user to specify the target mole flow. If this is not selected, then mass flow is used.
MassFlowReqd / QmReqd Input Only visible if OpMode = PhaseFormation and MoleBasis = unticked. The user specified mass flow of the chosen phase that is to be formed.
MoleFlowReqd / QMlReqd Input Only visible if OpMode = PhaseFormationand MoleBasis = ticked. The user specified mole flow of the chosen phase that is to be formed.
Detailed Tickbox If enabled, displays additional parameters for the user to specify as explained below in AdjustVar section.
Environmental Heat Transfer
HeatLossMethod None No heat transfer between the unit and the environment.
Fixed HeatFlow The user specifies a fixed heat loss between the unit and the environment.
Ambient SysCAD calculates the overall heat loss based on user specified HTC and Area and the temperature difference between the Feed and environmental temperatures. The environmental temperature is assumed to remain constant.
EHX.HeatLossReqd Input Visible when the HeatLossMethod = Fixed HeatFlow. The required heat loss.
EHX.HTC Input Visible when the HeatLossMethod = Ambient. The Overall Heat Transfer coefficient.
EHX.Area Input Visible when the HeatLossMethod = Ambient. The Heat Transfer area.
EHX.AmbientT Display Visible when the HeatLossMethod = Ambient. The ambient temperature. The ambient temperature is specified in the Plant Model - Environment_Tab
EHX.HeatLoss Calc Visible when the HeatLossMethod = Ambient. The calculated heat flowrate.
(The following fields are only displayed if the Detailed option has been enabled.)
AdjustVar...
Method AdjustT The chosen independent variable is Temperature.
AdjustQMl The chosen independent variable is flow of an individual species.
AdjustDuty The chosen independent variable is Duty.
InitTemperature / InitT Input Only visible if Method = AdjustT. The initial guess to be used for the temperature of the final solution.
MaxTemperature / MaxT Input Only visible if Method = AdjustT. The maximum temperature of the final solution.
TargSpAdjust List Only visible if Method = AdjustQMl. The user can select a single species to have limits imposed from the list of all species in the loaded database.
MoleBasis Tickbox Only visible if Method = AdjustQMl. If this box is ticked, user specifies the minimum and maximum mole flow of selected species. If this is not ticked, user can specify these flows in terms of mass flow.
MinSpMassFlow / MinSpQm Input Only visible if Method = AdjustQMl and MoleBasis is not ticked. The minimum mass flow of the selected species in the final solution.
MaxSpMassFlow / MaxSpQm Input Only visible if Method = AdjustQMl and MoleBasis is not ticked. The maximum mass flow of the selected species in the final solution.
MinSpMoleFlow / MinSpQMl Input Only visible if Method = AdjustQMl and MoleBasis is ticked. The minimum mole flow of the selected species in the final solution.
MaxSpMoleFlow / MaxSpQMl Input Only visible if Method = AdjustQMl and MoleBasis is ticked. The maximum mole flow of the selected species in the final solution.
MinDuty Input Only visible if Method = AdjustDuty. The minimum Duty (external energy added or removed from the model).
MaxDuty Input Only visible if Method = AdjustDuty. The maximum Duty (external energy added or removed from the model).
TargCalc...
UseRelaxation Tickbox
RelaxationFactor Input The relaxationFactor, used when UseRelaxation is ticked. Values limits: 0.001 < RelaxationFactor < 5.
Settings TargSolv Reset Button.png If the user clicks on this button, the all the target solver settings will be reset to their default values.
Chemistry Model
ChemModel...
UnitTag List The tag of the relevant AQSol Model Configuration unit model- this may be chosen from the drop down list of all AQSol Model Configuration unit models available in the project.
ChemModel.Selected Display The tag of the relevant AQSol Model Configuration unit model.
Check Check Tag.png If the user clicks on this button, SysCAD will check that the UnitTag is a valid AQSol Model Configuration unit model.
ConnOK Tickbox If SysCAD finds a valid AQSol Model Configuration unit model, then this field will be enabled.
Status OK The specified chemistry model (AQSol Model Configuration) has been initialised correctly and the database file has been found and loaded correctly.
ChemModel Tag not Specified No tag has been specified for the Chemistry Model. Specify the desired Chemistry Model (AQSol Model Configuration) in the UnitTag field.
Valid ChemModel Tag Required The tag specified for the Chemistry Model in the UnitTag field is invalid and needs to be corrected.
Init Required The specified Chemistry Model (AQSol Model Configuration) needs to be initialised.
ChemModel Load Required The database of the specified Chemistry Model ((AQSol Model Configuration) needs to be loaded.
DLL or Version Error There is a problem with the AQSol DLL or version.
Init Failed Initialisation of the specified Chemistry Model ((AQSol Model Configuration) has been attempted but failed.
UseSysCADVLE / VLE.On Tickbox This can be used to switch on the SysCAD Vapour Liquid Equilibrium (VLE) calculator. If this is 'On' then the associated page, VLE becomes visible and may be configured.
WithBypass Tickbox If this is ticked, then the Bypass tab page will appear.
PhaseElemDeportment Tickbox If this is ticked, then the Deportment tab page will appear. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
Options
ShowQFeed Tickbox Allows the user to view the QFeed and associated tab pages, showing the properties of the combined feed stream. See Material Flow Section. This will be prior to any sub-model (eg reactions) actions or AQSol calculations.
ShowQProd Tickbox Allows the user to view the QProd and associated tab pages, showing the properties of the products. See Material Flow Section. This will be after the actions of any sub-models and AQSol calculations.
ShowQUnmapped Tickbox Allows the user to view the QUnmapped and associated tab pages. See Material Flow Section. This is the SysCAD species flows which are not mapped to AQSol species, and therefore are not taken into account in the AQSol calculation.
ShowQBypass Tickbox Only visible when WithBypass is ticked. Allows the user to view the QBypass and associated tab pages. See Material Flow Section. This is the SysCAD species flows which bypass the AQSol calculation.
ShowQRxnBypass Tickbox Only visible when WithBypass is ticked. Allows the user to view the QRxnBypass and associated tab pages. See Material Flow Section.
ShowRxnDiff Tickbox Allows the user to view the Diff tab page. This shows the difference between the mapped input stream seen by AQSol and the AQSol calculation results.
ShowPlotter Tickbox Allows the user to perform a parameter sweep using the product stream of the side calculator. If this is ticked, then the ParamSweep tab page will appear.
GenerateAQSolInputForSpreadsheet AQSolInput button.png Copies the "Input" mass flow values onto clipboard.

Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

 

DLL:

ScdAQSol.dll

Units/Links

AQSol: AQSol SideCalc

or

Group:

General

Units/Links

AQSol: AQSol SideCalc

See Project Configuration for more information on adding models to the configuration file.


Insert into Project

 

Insert Unit

AQSol

AQSol SideCalc

See Insert Unit for general information on inserting units.