AQSol Reactor

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Navigation: Models ➔ TCE Models ➔ AQSol ➔ AQSol Reactor

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

Latest SysCAD Version: 26 September 2024 - SysCAD 9.3 Build 139.36389

Related Links: AQSol SysCAD Project Workflow


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.

General Description

The AQSol Reactor model allows the user to 'call' the AQSol solver to determine the state of a SysCAD stream. The composition, temperature and pressure of the 'Feed' stream are based on the feed to the unit. The unit will then determine the equilibrium conditions of the resulting stream.

The results can be applied to the product stream or just performed as a side calculation (similar to use of the AQSol Side Calc Model).

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

Reactor Diagram.png

The diagram shows a drawing of the AQSol Reactor unit, with Feed, Product and Vent streams. When the user inserts the AQSol Reactor unit into a flowsheet, a different graphics symbol can be selected from a pull down menu. The streams may be connected to any area of the drawing without affecting the actual connection point as SysCAD ignores the physical position of the connection. For reactors with multiple incoming streams, the combined stream pressure will be set to the lowest pressure of the incoming streams that contain a flow.

Inputs and Outputs

Label Required /
Optional
Input /
Output
Number of Connections Description
Min Max
Feed 1 Required Input 1 10 Feed stream/s.
Product Required Output 1 1 Product stream.
Vent Optional Output 0 1 Vent Stream (Vapour Only).

The AQSol Reactor can be incorporated into a SysCAD flowsheet, it can be connected with SysCAD inlet and outlet streams.

Model Theory

The AQSol Reactor Model uses the AQSol algorithms and data to determine the status of the aqueous solution.

Mapping of the SysCAD to AQSol streams is done via Species Mapping.

The AQSol Reactor can be incorporated into a SysCAD flowsheet, it can be connected with SysCAD inlet and outlet streams.

  1. User connects the AQSol Reactor with SysCAD input streams,
  2. The SysCAD feed stream(s) using SysCAD species is converted into AQSol "Input" using AQSol Species. The species mapping is defined in the corresponding AQSol Model Configuration unit model.
  3. The AQSol Reactor calls the AQSol algorithms to determine the status of the mixture using the converted AQSol "input" data.
  4. The AQSol results are displayed in the "output" tab using AQSol species.
    • If the AQSol Reactor is in Side Calc mode, the results are NOT converted into SysCAD species. (SysCAD stream outlet = sum of SysCAD inlet streams, no change will occur)
    • If the AQSol Reactor is in Reactor mode, then the results are converted back into SysCAD species. Please see Species Mapping for more information.

NOTES:

  • The Input, Output and Diff tab pages are displayed using AQSol species, as defined in the AQSol DLL 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, QBypass, QUnmapped, QRxnProdBypass 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.
  • Important note on energy balance: The Reactor feed enthalpy in the AQSol context is determined from the equilibrium composition of the Reactor feed as calculated by AQSol at the SysCAD stream temperature and pressure. If one or more of the SysCAD streams feeding the AQSol Reactor are far from equilibrium and will generate significant heat upon reaction (e.g. a stream containing unreacted HCl and NaOH, for example), the AQSol calculated heat of reaction will be incorrect. In this case, the unreacted species should be reacted prior to feeding them to the AQSol Reactor. Ensure that both the AQSol and SysCAD energy balances are reasonable. See TCE Enthalpy Reporting for more details.

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 you would like to use for the AQSol Reactor.
  2. On the AQSolReactor tab page, set the operating pressure and Vent.SolidsMethod (and any other sub-models).
  3. On the TCE tab page, select the correct ChemModel (to match step 1) (Note: In older builds, this selection was made on the AQSolReactor tab page).
  4. Select the Model type and other options (Bypass, VLE, CFE).
  5. Choose the Target Calculation OpMode and fill in the required information based on the operation mode selection.
  6. Perform an equilibrium calculation by pressing Solve in SysCAD.
  7. The Results are displayed in the AQSolResults and Output tabs.
  8. Check and fix any species mapping issues. (AQSol resulting species may change if the operating conditions change, so it is likely a change of temperature or feed composition will result in different AQSol species.)

Data Sections

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

  1. AQSolReactor tab - This first tab allows the user to set some general options.
  2. MU - Optional tab, or multiple tabs if more than 1 Makeup is selected. Only visible if one of more Makeups are enabled in the Evaluation Block.
  3. TCE tab - This tab allows the user to choose the corresponding AQSol Model Configuration unit and set other TCE options including to choice of model (Reactor or Side Calc).
  4. QFeed - Optional tab, only visible if ShowQFeed is enabled on the first tab page.
  5. QTCEFeed - Optional tab, only visible if ShowQTCEFeed is enabled on the first tab page.
  6. VLE - Optional tab, only visible if Model = Reactor and the UseSysCADVLE/VLE.On option is enabled on the TCE tab page.
  7. Bypass - Optional tab, only visible if the WithBypass option is enabled on the TCE tab page.
  8. RxnBypass - Optional tab, only visible if the WithBypass option is enabled on the TCE tab page.
  9. AQSolResults tab - In Build 138, this is called Results. This tab displays the key results of the calculations.
  10. Input tab - This tab displays a summary of the mapped Input stream as AQSol species.
  11. Output tab - This tab displays the Output stream results including the amounts of each AQSol species present in the final mixture.
  12. Diff tab - Optional tab, only visible if the ShowRxnDiff option is enabled on the TCE tab page. This tab displays the amounts of each species which are formed or reacted as part of the calculations.
  13. Scaling tab - Optional tab, only visible if the ShowScaling option is enabled on the TCE tab.
  14. AQSolProps tab - This tab returns the AQSol calculated properties.
  15. ElemBal tab - This tab displays an elemental balance between the Input and Output streams.
  16. PhDeport tab - Optional tab, only visible if the PhaseElemDeportment option is enabled on the TCE tab page. This tab shows the movement of elements for the Solid, Liquid and Gas phases.
  17. IPhDeport tab - Only available in Build 139 or later. Optional tab, only visible if the IPhaseElemDeportment option is enabled on the TCE tab page. This tab shows the movement of elements for individual AQSol phases.
  18. UnitTag.ParamSweep tab - Optional tab, only visible if the ShowPlotter option is enabled on the TCE tab page. This tab allows the user to generate sets of data.
  19. SpForPlot tab - Optional tab, only visible if the SelectSp option is enabled on the UnitTag.ParamSweep tab. This tab allows the user to select which species to be reported in the sets of data to be generated.
  20. QUnmapped - Optional tab, only visible if ShowQUnmapped is enabled on the TCE tab page.
  21. QRxnUnmapped - Optional tab, only visible if ShowQRxnUnmapped is enabled on the TCE tab page.
  22. QBypass - Optional tab, only visible if ShowQBypass is enabled on the TCE tab page.
  23. QRxnBypass - Optional tab, only visible if ShowQRxnBypass is enabled on the TCE tab page.
  24. QProd - Optional tab, only visible if ShowQProd is enabled on the first tab page.
  25. Info tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.
  26. Links tab, contains a summary table for all the input and output streams.
  27. Audit tab - contains summary information required for Mass and Energy balance. See Model Examples for enthalpy calculation Examples.

AQSolReactor tab page

Unit Type: AQSolReactor - 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 SysCAD will display the UnitType or SubClass.
Requirements
On Tickbox This allows the user to disable the AQSol calculations, and the unit becomes a simple conduit with no calculations.
Vent.SolidsMethod None No solids will be sent to the Vent stream.
Solids to Vent The user can specify a fraction of the solids in the product to be sent to the Vent stream (if connected).
Vent Solids Fraction The user can specify the fraction of solids in the Vent stream (if connected).
SolidsToVent Input Only visible if Vent.SolidsMethod = Solids to Vent. The fraction of the solids in the product to be sent to the Vent stream (if connected).
Vent.SolidFracReqd Input Only visible if Vent.SolidsMethod = Vent Solids Fraction. The fraction of solids in the Vent stream (if connected).
OperatingP - NOTE: this pressure is applied to the (combined) feed, before sub-models (if any).
Method AutoDetect If there are any liquids AND no vapours present in the feed, outlet streams will take the highest pressure of the feeds. Else (e.g. some vapours present) outlet streams will take the lowest pressure of the feeds.
LowestFeed Outlet streams will take the lowest pressure of the feeds.
HighestFeed Outlet streams will take the highest pressure of the feeds.
Atmospheric Outlet streams will be at Atmospheric Pressure. The atmospheric pressure is calculated by SysCAD based on the user defined elevation (default elevation is at sea level = 101.325 kPa). The elevation can be changed on the Environment tab page of the Plant Model.
RequiredP Outlet streams will be at the user specified pressure.
IgnoreLowMassFlow / IgnoreLowQm Tick Box This option is only visible if the AutoDetect, LowestFeed or HighestFeed methods are chosen. When calculating the outlet pressure and temperature of the tank, SysCAD will ignore the low flow feed streams should this option be selected. The low flow limit is set in the field below.
LowMassFlowFrac / LowQmFrac Input This field is only visible if the IgnoreLowQm option is selected. This is the amount any stream contributes to the total flow. For example, if the total feed to the tank is 10 kg/s, and this field is set to 1%. Then any feed streams with less than 0.1 kg/s will be ignored in the pressure calculations.
PressureReqd / P_Reqd Input This field is only visible if the RequiredP method is chosen. This is user specified pressure.
Result Calc The actual pressure used for the sum of the feeds which will also be the outlet pressure (unless further model options change the pressure).
EB (Evaluation Block) ...
EvalSequence Calc The sequence in which the sub models (which are part of the evaluation blocks) will be calculated. The sequence is determined by the priority selection for the individual sub-models.
Note: If the user chooses On-AutoSequence then SysCAD will determine the sequence of the sub-models. The sequence followed will be MU1, MU2, etc., RB.
Makeups Input The number of makeup blocks required. Extra dropdown options Makeup1, Makeup2, etc. will be added to allow these to be switched on.
MakeupX List This can be used to switch the Makeup Block (MU) on or off and prioritise it in relation to the other sub-models. If this is 'On' then the associated page, MUX becomes visible and may be configured.
Note: This field is only visible if the entry for 'Makeups' is greater than 0. If there is one makeup then X=1. If there are two makeups, then X=1 and X=2, etc.
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 (e.g. reactions) actions or AQSol calculations.
ShowQTCEFeed Tickbox Allows the user to view the QTCEFeed and associated tab pages, showing the properties of the combined feed stream before AQSol calculations. See Material Flow Section. This will be after the actions of any sub-models (e.g. reactions).
ShowQProd Tickbox Only visible if Model = Reactor on the TEC tab page. 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.

TCE tab page

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
This program contains AQSol Copyright Aqueous Solutions Aps, Denmark
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.
ModelCfgTagUsed/ModelCfgTag 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.
Select actions if species unmapped
FwdSpMap.UnmappedAction Stop Solver Any unmapped SysCAD species will cause the solver to stop, user will need to fix the species mapping before solving again.
Bypass Any unmapped SysCAD species will be bypassed, i.e. will not be present in the AQSol input
RevSpMap.UnmappedAction Make Inactive Any unmapped SysCAD species will cause the model to be inactive.
Stop Solver Any unmapped SysCAD species will cause the solver to stop, user will need to fix the species mapping before solving again.
Allow Solve Any unmapped SysCAD species will be ignored. Model will solve but will have a mass balance error.
ActionOnError Continue The model will continue solving if the AQSol calculation fails.
Pause The model will pause solving if the AQSol calculation fails.
Stop The model will stop solving if the AQSol calculation fails.
Requirements
Model None (Off) No calculations will be performed and input=output.
Side Calc The results from the AQSol calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the AQSol Side Calc Model.
Reactor The results from the AQSol calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream.
UseSysCADVLE / VLE.On Tickbox Only visible if Model = Reactor. Allows user to switch on SysCAD VLE calculations. If ticked, then VLE tab will appear.
VLEModel Display Displays the VLE model used.
WithBypass Tickbox If this is ticked, then the Bypass tab page will appear.
Select dependent variable and target value
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.
Enthalpy AQSol The target variable is the Enthalpy of the final solution. AQSol Enthalpy is maintained.
PhaseFormation The target variable is the amount of a particular phase present in the final solution.
SpeciesFormation The target variable is the amount of a particular species 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 or Enthalpy AQSol. The user specified target duty.
CalcEnthalpy Tickbox Visible when OpModeEnthalpy or Enthalpy AQSol. If the calculation requires a heat balance, then this option should be selected. If heat balance is not required, untick this option to save on computation time.
Note: unticking this option will also remove the enthalpy display from the Input and Output tabs.
The following fields are only visible if OpMode = PhaseFormation
SelPhase...
Filter Input Filter by "contained" string. Allows user to optionally shorten the Phase Selection list (Phase) by entering in some letters from the desired phase.
Phase List The user can select one phase from the list of all phases in the AQSol database. The list will not show all phases if user has entered some letters in the Filter field above.
MoleBasis Tickbox Selecting this tickbox allows the user to specify the target mole flow. If this is not selected, then mass flow is used.
Phase.MassFlowReqd / Phase.QmReqd Input Only visible if MoleBasis = unticked. The user specified mass flow of the chosen phase that is to be formed.
Phase.MoleFlowReqd / Phase.QMlReqd Input Only visible if MoleBasis = ticked. The user specified moles of the chosen phase that is to be formed.
The following fields are only visible if OpMode = SpeciesFormation
PhaseFilter....
Filter Input Filter by "contained" string. Allows user to optionally shorten the Phase Selection list (Phase) by entering in some letters from the desired phase.
Phase List The user can select one phase from the list of all phases in the AQSol database. The list will not show all phases if user has entered some letters in the Filter field above.
SpFilter....
Filter Input Filter by "contained" string. Allows user to optionally shorten the Species Selection list (Species) by entering in some letters from the desired species.
Species List The user can select one species from the list of all species in the AQSol database. The list will be limited to those in the selected phase (Phase) and will not show all species if user has entered some letters in the Filter field above.
MoleBasis Tickbox Selecting this tickbox allows the user to specify the target mole flow. If this is not selected, then mass flow is used.
Sp.MassFlowReqd / Sp.QmReqd Input Only visible if MoleBasis = unticked. The user specified mass flow of the chosen phase/species that is to be formed.
Sp.MoleFlowReqd / Sp.QMlReqd Input Only visible if MoleBasis = ticked. The user specified moles of the chosen phase/species that is to be formed.
Target calculation details (only displayed if OpModeTemperature or FeedT)
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.
SpMoleFlow / QMl Display Only shown if AdjustVar.Method = AdjustQMl. The actual mole flow used of the adjusted species.
SpMoleFlow / Qm Display Only shown if AdjustVar.Method = AdjustQMl. The actual mass flow used of the adjusted species.
AQSol Environmental Heat Transfer
AQSol.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.
AQSol.EHX.HeatLossReqd Input Visible when the HeatLossMethod = Fixed HeatFlow. The required heat loss.
AQSol.EHX.HTC Input Visible when the HeatLossMethod = Ambient. The Overall Heat Transfer coefficient.
AQSol.EHX.Area Input Visible when the HeatLossMethod = Ambient. The Heat Transfer area.
AQSol.EHX.AmbientT Display Visible when the HeatLossMethod = Ambient. The ambient temperature. The ambient temperature is specified in the Plant Model - Environment_Tab
AQSol.EHX.HeatLoss Calc Visible when the HeatLossMethod = Ambient. The calculated heat flowrate.
Options
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.
ShowQRxnUnmapped Tickbox Allows the user to view the QRExnUnmapped and associated tab pages. See Material Flow Section.
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.
ShowScaling Tickbox Available from Build 139.34985. Allows the user to view the Scaling tab page.
PhaseElemDeportment Tickbox If this is ticked, then the PhDeport tab page will appear. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
IPhaseElemDeportment Tickbox If this is ticked, then the IPhDeport tab page will appear. This shows how the elements move between phases due to the AQSol calculation results.
ShowPlotter Tickbox This option is only visible if this model has been successfully run. 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.
AQSolInput GenerateForSpreadsheet.png Copies the "Input" mass flow values onto clipboard. These can be directly copied into the AQSol spreadsheet that came with the DLL.

Bypass tab page

This tab is only visible if the WithBypass option is enabled on the TCE tab page. This will allow some or all of the SysCAD species to bypass the thermodynamic engine calculations.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Specify Bypass of Feed
BypassMode Species A bypass fraction can be set for each species in the project.
Phases A bypass fraction can be set for each phase (Solid, Liquid or Vapour) in the project.
BypassUnmapped BypassUnmapped Button.png If this button is pressed then the bypass fraction for all Unmapped Species will be set to 100%. This is only relevant if BypassMode = Species.
NOTE: There is no automatic undo for this function. It is recommended to bypass all species in the SysCAD model which are not present in the AQSol model you are using.
ShowUnmappedSpecies Tickbox If ticked, all the unmapped species will be displayed in a list immediately under this field.
BypassSpCount Calc The number of species to be bypassed.
PhaseBypass... (only displayed if BypassMode = Phases)
PhaseBypass.Solid.MF Input Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD solid species. A non-zero value will allow some or all (100%) of the SysCAD solid species to bypass the thermodynamic engine calculations.
PhaseBypass.Liquid.MF Input Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD liquid species. A non-zero value will allow some or all (100%) of the SysCAD liquid species to bypass the thermodynamic engine calculations.
PhaseBypass.Vapour.MF Input Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD vapour species. A non-zero value will allow some or all (100%) of the SysCAD vapour species to bypass the thermodynamic engine calculations.
The remaining fields are only displayed if BypassMode = Species)
On Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the AQSol database chosen.
Filters Display Always set to 'Content'.
Content
(Only visible if Filter is enabled)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
GroupValue Input The user specified bypass value that will be used for all species displayed when the Set to GroupValue button is pressed.
SetVisible Set to GroupValue.png When pressed, this button will set the bypass parameter for all species currently displayed (based on Filter settings) equal to the GroupValue.
SysCAD Feed Stream Bypass
(The following table displays all the SysCAD species in the project (unless restricted by the Filter settings). The table has the following column (one row per SysCAD species):)
Bypass.XXX Input The user specified Bypass fraction for SysCAD species XXX. A non-zero value will allow some or all (100%) of the SysCAD species to bypass the thermodynamic engine calculations.

RxnBypass tab page

This tab is only visible if the WithBypass option is enabled on the TCE tab page. This will allow some or all of the SysCAD species to bypass the thermodynamic engine calculations.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Specify Bypass during Solver Solution
RxnBypass...
BypassMode Species A bypass fraction can be set for each species in the project.
Phases A bypass fraction can be set for each phase (Solid, Liquid or Vapour) in the project.
BypassUnmapped BypassUnmapped Button.png If this button is pressed then the bypass fraction for all Unmapped Species will be set to 100%. This is only relevant if BypassMode = Species.
NOTE: There is no automatic undo for this function. It is recommended to bypass all species in the SysCAD model which are not present in the AQSol model you are using.
ShowUnmappedSpecies Tickbox If ticked, all the unmapped species will be displayed in a list immediately under this field.
BypassSpCount Calc The number of species to be bypassed.
PhaseBypass... (only displayed if BypassMode = Phases)
PhaseBypass.Solid.MF Input Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD solid species. A non-zero value will allow some or all (100%) of the SysCAD solid species to bypass the thermodynamic engine calculations.
PhaseBypass.Liquid.MF Input Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD liquid species. A non-zero value will allow some or all (100%) of the SysCAD liquid species to bypass the thermodynamic engine calculations.
PhaseBypass.Vapour.MF Input Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD vapour species. A non-zero value will allow some or all (100%) of the SysCAD vapour species to bypass the thermodynamic engine calculations.
The remaining fields are only displayed if BypassMode = Species)
On Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the AQSol database chosen.
Filters Display Always set to 'Content'.
Content
(Only visible if Filter is enabled)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
GroupValue Input The user specified bypass value that will be used for all species displayed when the Set to GroupValue button is pressed.
SetVisible Set to GroupValue.png When pressed, this button will set the bypass parameter for all species currently displayed (based on Filter settings) equal to the GroupValue.
SysCAD Feed Stream Bypass
(The following table displays all the SysCAD species in the project (unless restricted by the Filter settings). The table has the following column (one row per SysCAD species):)
Bypass.XXX Input The user specified Bypass fraction for SysCAD species XXX. A non-zero value will allow some or all (100%) of the SysCAD species to bypass the thermodynamic engine calculations.

AQSolResults tab page

In Build 138, this page was called Results.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
AQSol Calculation Results Summary
Feed Massflow Summary
Bypass.MassFlow / Qm Display The mass flow of material in the feed which bypasses the calculation due to user selection of bypass species. Use show ShowQBypass to view full stream.
Unmapped.MassFlow / Qm Display The mass flow of material in the feed which is not forward mapped to a species and therefore bypasses the calculation. Use show ShowQUnmapped to view full stream.
AQSol.Feed.MassFlow / Qm Display The mass flow of material in the feed to the AQSol calculation. Same value as tag Feed.Qm.
TotalFeed.MassFlow / Qm Display The total feed mass to the AQSol model block. Sum of bypasses and feed to AQSol calculation.
Product Massflow Summary
AQSol.Prod.MassFlow / Qm Display The mass flow of material in the product of the AQSol calculation. Same value as tag Prod.Qm.
RxnBypass.MassFlow / Qm Display The mass flow of material for
RxnUnmapped.MassFlow / Qm Display The mass flow of material in the prod which is not reverse mapped to SysCAD species.
TotalProd.MassFlow / Qm Display The total product mass for the AQSol model block. Sum of bypasses and product of AQSol calculation.
Solids Yield
Solids.Yield Display The solids concentration in the product stream.
Solids.Precip Display The change in solids flow, feed-product. A positive value indicates precipitation has occurred. A negative value indicates dissolution has occurred.
Stream Properties Summary
Prod...
Temperature / T Display The Temperature of the final solution.
Pressure / P Display The Pressure of the final solution.
MassFlow / Qm Display The Mass flow of the final solution.
Hf@T Display The Enthalpy of the final solution per unit mass.
Enthalpy / totHf@T Display The Enthalpy of the final solution.
AqDensity / AqRho Display The density of aqueous species (solution) in the final solution.
SolDensity / SolRho Display The density of solid species in the final mixture.
Density / Rho Display The density of all species in the final mixture.
IonicStrength / I Display The molar Ionic Strength of the final solution.
pH Display The pH of the final solution.
WaterActivity Display The water activity of the final solution.
TotalDissolvedSolids / TDS Display The mass concentration of Total Dissolved Solids (total aqueous-water) in the final solution.
OsmoticPressure / OsmP Display The Osmotic Pressure of the final solution as calculated by AQSol.
pKw Display The pKw of the final solution.
AQSolInput GenerateForSpreadsheet.png Copies the "Input" mass flow values onto clipboard. These can be directly copied into the AQSol spreadsheet that came with the DLL.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all phases/species that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all phases/species will be displayed, including those with zero mass flow.
Note this setting applies to the subsequent pages as well.
Feed...
Feed Phase Flowrate Summary
(The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)):
MassFlow / Qm Display The mass flow of the relevant phase in the feed.
MassFrac / Mf Display The mass fraction of the relevant phase in the feed.
MoleFlow / QMl Display The mole flow of the relevant phase in the feed.
MoleFrac / Mlf Display The mole fraction of the relevant phase in the feed.
Prod...
Prod Phase Flowrate Summary
(The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)):
MassFlow / Qm Display The mass flow of the relevant phase in the final solution.
MassFrac / Mf Display The mass fraction of the relevant phase in the final solution.
MoleFlow / QMl Display The mole flow of the relevant phase in the final solution.
MoleFrac / Mlf Display The mole fraction of the relevant phase in the final solution.
AQSol Energy Balance (only shown if CalcEnthalpy is enabled on TCE tab page)
AQSol.HeatFlow Display Difference in enthalpy between the product and feed of the AQSol reactions calculated by AQSol.
Bypass.HeatFlow Display The heat required to adjust the temperature and pressure of the bypass stream to exit conditions.
RX.HeatFlow Display The heat generated or consumed by reactions defined in the reaction block (separate and in addition to AQSol reactions).
HeatLoss Display The environmental heat loss.
HeatFlow Display The heat flow required to achieve the product conditions relative to the feed conditions. Includes environmental heat loss if applicable. This is calculated by AQSol and accounts for bypass and heat loss. Note that Bypass heat is calculated by SysCAD.
Forward Mapping Summary
FwdMap.ScdFeed Display This displays mass and SysCAD enthalpy of the feed stream to AQSol before mapping and after bypass and unmapped are removed.
FwdMap Display This displays mass and AQSol enthalpy of the Input stream to AQSol after forward mapping. The enthalpy of the FwdMap stream and the FwdMap.ScdFeed stream are likely to be different. Some reasons for differences include differences in enthalpy values for pure species and the incorporation of additional solution thermodynamics terms.
FwdMap.Diff Display This displays the difference in mass and enthalpy between the feed stream and Input stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data.
FwdMap.RelDiff Display This displays the relative difference in mass and enthalpy between the feed stream and Input stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data.
Reverse Mapping Summary
RevMap.TCEProd Display This displays mass and AQSol enthalpy of the Output stream from AQSol. The enthalpy of the RevMap.TCEProd stream and the RevMap stream are likely to be different. Some reasons for differences include differences in enthalpy values for pure species and the incorporation of additional solution thermodynamics terms.
RevMap Display This displays mass and SysCAD enthalpy of the Prod stream after reverse mapping.
RevMap.Diff Display This displays the difference in mass and enthalpy between the Output stream and Prod stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data.
RevMap.RelDiff Display This displays the relative difference in mass and enthalpy between the Output stream and Prod stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data.
Copy Reverse Mapping Reactions to Clipboard
RevMap.IonRxns RevMapIonsCopyToClipboard.png Pushing this button copies to the clipboard a list of reactions that were executed to perform the reverse mapping. These can then be pasted into Excel to generate a table.
Calculation Summary
Summary...
LastCalcType Display This displays the type of calculation (OpMode) used for the last calculation.
Remove Remove Duplicates.png If the user clicks on this button, SysCAD will remove duplicate error messages received.
ErrorCount Display The total number of errors encountered in the last calculation.
ErrorXX Display If there are error messages associated with the last calculation, they will be displayed here.
ConvergenceError Display The largest numerical convergence error. This is often zero when the solution converges with no errors.

Input tab page

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Stream Properties Summary
Feed...
Temperature / T Display The Temperature of the feed solution. This is calculated using the SysCAD enthalpy context.
Pressure / P Display The Pressure of the feed solution.
MassFlow / Qm Display The Mass Flow of the feed solution.
Hf@T Display The Enthalpy of the feed solution per unit mass. This is calculated by AQSol.
Enthalpy / totHf@T Display The Enthalpy of the feed solution. This is calculated by AQSol.
Feed...
SpeciesName SpeciesLongButton.png
SpeciesShortButton.png
The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow.
StreamView Mass.png
Molar.png
If the Mass button is clicked, the species will be shown in mass flow view.
If the Mole button is clicked, the species will be shown in mole flow view.
Stream Copy to Clipboard Button.png Mass Copy stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Mole Copy stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Unmapped Mass Copy unmapped stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Unmapped Mole Copy unmapped stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Filter View
Filter Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
ShowUnmapped
(Only visible if Filter is enabled)
Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the {{{TPS}}} database chosen.
Filters
(Only visible if Filter is enabled)
Content All species which meet the Phase and Content criteria will be displayed.
Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed.
Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count.
Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count.
MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed.
MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count.
MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count.
Content
(Only visible when one of
the Content Filter options
is selected)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed.
MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed.
(The following tables display the mass/mole flow, mass/mole fraction of the individual species.)
(Each table (one for each phase) has the following columns (one row for each species). )
MassFlow / Qm Display Visible when StreamView = Mass. The mass flow of the species in the feed stream.
MassFrac / Mf Display Visible when StreamView = Mass. The mass fraction of the species in the feed stream.
PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The mass fraction of the species in the displayed phase.
MoleFlow / QMl Display Visible when StreamView = Mole. The mole flow of the species in the feed stream.
MoleFrac / Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the feed stream.
PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.


Output tab page

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Stream Properties Summary
Prod...
Temperature / T Display The Temperature of the product solution. This is calculated by AQSol.
Pressure / P Display The Pressure of the product solution.
MassFlow / Qm Display The Mass Flow of the product solution.
Hf@T Display The Enthalpy of the product solution per unit mass. This is calculated by AQSol.
Enthalpy / totHf@T Display The Enthalpy of the product solution. This is calculated by AQSol.
AqDensity / AqRho Display The density of aqueous species (solution) in the final solution.
SolDensity / SolRho Display The density of solid species in the final mixture.
Density / Rho Display The density of all species in the final mixture.
IonicStrength / I Display The molar Ionic Strength of the final solution.
pH Display The pH of the final solution.
WaterActivity Display The water activity of the final solution.
TotalDissolvedSolids / TDS Display The mass concentration of Total Dissolved Solids (total aqueous-water) in the final solution.
OsmoticPressure / OsmP Display The Osmotic Pressure of the final solution as calculated by AQSol.
pKw Display The pKw of the final solution.
AQSolInput GenerateForSpreadsheet.png Copies the "Input" mass flow values onto clipboard. These can be directly copied into the AQSol spreadsheet that came with the DLL.
Copy Reverse Mapping Reactions to Clipboard
RevMap.IonRxns Copy to Clipboard Button.png A table of Ion Rebuild Reactions (ions->species) and their extents will be copied to the clipboard.
Prod...
SpeciesName SpeciesLongButton.png
SpeciesShortButton.png
The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow.
StreamView Mass.png
Molar.png
If the Mass button is clicked, the species will be shown in mass flow view.
If the Mole button is clicked, the species will be shown in mole flow view.
Stream Copy to Clipboard Button.png Mass Copy stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Mole Copy stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Unmapped Mass Copy unmapped stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Unmapped Mole Copy unmapped stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Filter View
Filter Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
ShowUnmapped
(Only visible if Filter is enabled)
Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the {{{TPS}}} database chosen.
Filters
(Only visible if Filter is enabled)
Content All species which meet the Phase and Content criteria will be displayed.
Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed.
Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count.
Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count.
MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed.
MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count.
MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count.
Content
(Only visible when one of
the Content Filter options
is selected)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed.
MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed.
(The following tables display the mass/mole flow, mass/mole fraction of the individual species.)
(Each table (one for each phase) has the following columns (one row for each species). Totals for fractions/flows and maximum values for SatIdx are on the last row of each phase section.)
MassFlow / Qm Display Visible when StreamView = Mass. The mass flow of the species in the product stream.
MassFrac / Mf Display Visible when StreamView = Mass. The mass fraction of the species in the product stream.
PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The mass fraction of the species in the displayed phase.
MoleFlow / QMl Display Visible when StreamView = Mole. The mole flow of the species in the product stream.
MoleFrac / Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the product stream.
PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.
ActivityCoeff Display Only shown for liquid/aqueous species. The activity coefficient of the species.
SatIdx Display Only shown for solid species. The saturation index of the species relative to its equilibrium solubility.
SatIdx.Eff Display Only shown for solid species. The saturation index of the species adjusted for user specified Saturation Index as defined in the AQSol Model Configuration.
Fugacity Display Only shown for gaseous species. The fugacity of the species.
Fugacity.Eff Display Only shown for gaseous species.


Diff tab page

This tab is only visible if ShowRxnDiff is ticked. The displayed results are the difference between input and output streams.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Stream Properties Summary
Diff...
Temperature / T Display The Temperature difference between the feed and product solutions.
Pressure / P Display The Pressure difference between the feed and product solutions.
MassFlow / Qm Display The Mass Flow difference between the feed and product solutions.
Hf@T Display The Enthalpy difference between the feed and product solutions per unit mass. This is calculated by AQSol.
Enthalpy / totHf@T Display The Enthalpy difference between the feed and product solutions. This is calculated by AQSol.
Copy Reverse Mapping Reactions to Clipboard
RevMap.IonRxns Copy to Clipboard Button.png A table of Ion Rebuild Reactions (ions->species) and their extents will be copied to the clipboard.
Diff...
SpeciesName SpeciesLongButton.png
SpeciesShortButton.png
The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow.
StreamView Mass.png
Molar.png
If the Mass button is clicked, the species will be shown in mass flow view.
If the Mole button is clicked, the species will be shown in mole flow view.
Stream Copy to Clipboard Button.png Mass Copy stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Mole Copy stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Unmapped Mass Copy unmapped stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Unmapped Mole Copy unmapped stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Filter View
Filter Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
ShowUnmapped
(Only visible if Filter is enabled)
Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the {{{TPS}}} database chosen.
Filters
(Only visible if Filter is enabled)
Content All species which meet the Phase and Content criteria will be displayed.
Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed.
Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count.
Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count.
MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed.
MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count.
MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count.
Content
(Only visible when one of
the Content Filter options
is selected)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed.
MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed.
(The following tables display the mass/mole flow, mass/mole fraction of the individual species.)
(Each table (one for each phase) has the following columns (one row for each species). )
MassFlow / Qm Display Visible when StreamView = Mass. The difference in mass flow of the species.
MassFrac / Mf Display Visible when StreamView = Mass. The difference in mass fraction of the species.
PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The difference in mass fraction of the species in the displayed phase.
MoleFlow / QMl Display Visible when StreamView = Mole. The difference in mole flow of the species.
MoleFrac / Mlf Display Visible when StreamView = Mole. The difference in mole fraction of the species.
PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The difference in mole fraction of the species in the displayed phase.


Scaling tab page

This tab is only visible if ShowScaling is ticked. This page lists all the Saturation Index for all the solid species in the product.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Scaling ...
SpeciesName SpeciesLongButton.png
SpeciesShortButton.png
The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow.
Stream CopyToClipboard Button.png Copy list of solids species and their Saturation Index to the clipboard, for pasting into external programs such as Excel.
Filter View
Filter Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
Phases
(Only visible if Filter is enabled)
Display Always set to 'Solids'.
Filters
(Only visible if Filter is enabled)
Display Always set to 'Content'.
Content
(Only visible if Filter is enabled)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
(The following table displays the solid AQSol species from the selected database. The table has the following columns (one row per AQSol species.)
SatIdx Display The saturation index of the solid species relative to its equilibrium solubility.
SatIdx.Eff Display The saturation index of the solid species adjusted for user specified Saturation Index as defined in the AQSol Model Configuration.
 
Solid.MaxSI Display The maximum saturation index of any of the AQSol solid species.
Solid.MaxSI_Sp Display The AQSol solid species which has the maximum saturation index.
Solid.MaxSIEff Display The maximum effective saturation index of any of the AQSol solid species.
Solid.MaxSIEff_Sp Display The AQSol solid species which has the maximum effective saturation index.

AQSolProps tab page

Only displayed once model is successfully run.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Property calculations from AQSol
Enthalpy_of_liquid Display AqSol calculated Results
Enthalpy_of_solid Display AqSol calculated Results
Heat_capacity_of_liquid Display AqSol calculated Results
Bubble_point_pressure Display AqSol calculated Results
pH Display AqSol calculated Results
Mean_ionic_molal_activity_coefficient Display AqSol calculated Results
Water_activity Display AqSol calculated Results
Ionic_strength Display AqSol calculated Results
Density_of_Liquid_phase Display AqSol calculated Results
Density_of_solid_phase Display AqSol calculated Results

ElemBal tab page

This tab performs an element balance between the AQSol Input and Output streams and separately, between the SysCAD Input and Output streams.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
ElemBal...
Tol.SigDigits Input This provides an easy way to change the Tol.Rel value. For example, 4 here will set Tol.Rel = 1.00e-4. If user changes the Tol.Rel value, this value will also be updated.
Tol.Rel Input The relative tolerance for Element Balance (Input - Output). If the relative error is > Tol.Rel then an error is generated. The value of Tol.Rel shown/specified here is used in all AQSol unit models which reference the same AQSol Model Configuration unit model.
Tol.Abs Input The absolute tolerance for Element Balance (Input - Output). If the absolute error is > Tol.Abs then an error is generated. The value of Tol.Abs shown/specified here is used in all AQSol unit models which reference the same AQSol Model Configuration unit model.
AQSol...
ElementBalanceView Mass.png
Molar.png
If the Mass button is clicked, the elements will be shown in mass flow view.
If the Mole button is clicked, the elements will be shown in mole flow view.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all elements that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all elements will be displayed, including those with zero mass flow.
AQSol Element Balance
(The following table displays the mass/molar flows, and absolute and relative errors of the individual elements.)
The table has the following columns (one row for each element):
FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the AQSol Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the AQSol Output stream. The QRxnBypass stream is also included in this total. This can be viewed by clicking "ShowQRxnBypass".
AbsErr / Qm.Err Display Visible when ElementBalanceView = Mass. The difference in mass flow of the element between the AQSol Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the AQSol Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the AQSol Output stream.
AbsErr / QMl.Err Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the AQSol Output and Input streams.
RelErr Display The relative difference in flow of the element between the AQSol Output and Input streams, relative to the Input stream.
Scd...
SysCAD Element Balance
(The following table displays the mass/molar flows, and absolute and relative errors of the individual elements.)
The table has the following columns (one row for each element):
FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the SysCAD Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the SysCAD Output stream. The QRxnBypass stream is also included in this total. This can be viewed by clicking "ShowQRxnBypass".
AbsErr / Qm.Err Display Visible when ElementBalanceView = Mass. The difference in mass flow of the element between the SysCAD Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the SysCAD Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the SysCAD Output stream.
AbsErr / QMl.Err Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the SysCAD Output and Input streams.
RelErr Display The relative difference in flow of the element between the SysCAD Output and Input streams, relative to the Input stream.


PhDeport tab page

This tab is only visible if PhaseElemDeportment is ticked. This tab shows the mass movement of elements for the Liquid, Solid and Gas phases.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
PD...
ElementBalanceView Mass.png
Molar.png
If the Mass button is clicked, the elements will be shown in mass flow view.
If the Mole button is clicked, the elements will be shown in mole flow view.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all elements that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all elements will be displayed, including those with zero mass flow.
AQSol.Liquid...
AQSol Deportment
(The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)
The table has the following columns (one row for each element):
FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the liquid phase of the Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the liquid phase of the Output stream.
Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the liquid phase of the Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the liquid phase of the Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the liquid phase of the Output stream.
Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the liquid phase of the Output and Input streams.
RelChange Display The relative change in flow of the element between the liquid phase of the Output and Input streams, relative to the Input stream.
AQSol.Solid...
AQSol Deportment
(The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)
The table has the following columns (one row for each element):
FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the solid phase of the Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the solid phase of the Output stream.
Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the solid phase of the Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the solid phase of the Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the solid phase of the Output stream.
Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the solid phase of the Output and Input streams.
RelChange Display The relative change in flow of the element between the solid phase of the Output and Input streams, relative to the Input stream.
AQSol.Gas...
AQSol Deportment
(The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)
The table has the following columns (one row for each element):
FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the gas phase of the Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the gas phase of the Output stream.
Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the gas phase of the Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the gas phase of the Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the gas phase of the Output stream.
Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the gas phase of the Output and Input streams.
RelChange Display The relative change in flow of the element between the gas phase of the Output and Input streams, relative to the Input stream.

IPhDeport tab page

This tab is only visible if IPhaseElemDeportment is ticked. This tab shows the mass movement of elements for each AQSol phase.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
IPD...
ElementBalanceView Mass.png
Molar.png
If the Mass button is clicked, the elements will be shown in mass flow view.
If the Mole button is clicked, the elements will be shown in mole flow view.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all elements that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all elements will be displayed, including those with zero mass flow.
AQSol.<AQSol PHASE>...
AQSol Deportment
(The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)
The table has the following columns (one row for each element):
FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the selected AQSol phase of the Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the selected AQSol phase of the Output stream.
Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the selected AQSol phase of the Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the selected AQSol phase of the Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the selected AQSol phase of the Output stream.
Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the selected AQSol phase of the Output and Input streams.
RelChange Display The relative change in flow of the element between the selected AQSol phase of the Output and Input streams, relative to the Input stream.

ParamSweep tab page

This tab is only visible if ShowPlotter is ticked and the model has been successfully run.

This tab allows the user to perform multiple calculations to generate a set of data. The data can be copied and pasted into external programs such as Excel to allow the data to be plotted and analysed.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Use tools on this page to generate tabular data on clipboard from parameter sweep
ParamSweep...
Method AdjustT The chosen independent variable is Temperature.
AdjustQMl The chosen independent variable is flow of an individual species.
MinTemperature / MinT Input Only visible if Method = AdjustT. The minimum temperature of the final solution in the data set.
MaxTemperature / MaxT Input Only visible if Method = AdjustT. The maximum temperature of the final solution in the data set.
SelPhase... (only visible if Method = AdjustQMl)
Filter Input Only visible if Method = AdjustQMl. Allows user to optionally shorten the Phase Selection list (SelPhase) by entering in some letters from the desired phase.
PhaseFilter List Only visible if Method = AdjustQMl. List of available phases to choose from. The list will not show all phases if user has entered some letters in the Filter field above.
SelSp... (only visible if Method = AdjustQMl)
Filter Input Only visible if Method = AdjustQMl. Allows user to optionally shorten the Species Selection list (TargetSpAdjust) by entering in some letters from the desired species.
TargSpAdjust List Only visible if Method = AdjustQMl. The user can select a single species from the list of all species in the AQSol database to have its flow varied. The list will be limited to those in the selected phase (SelPhase) and will not show all species if user has entered some letters in the Filter field above.
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 / QmMin Input Only visible if Method = AdjustQMl and MoleBasis is not ticked. The minimum mass flow of the selected species in the final solution.
MaxSpMassFlow / QmMax Input Only visible if Method = AdjustQMl and MoleBasis is not ticked. The maximum mass flow of the selected species in the final solution.
MinSpMoleFlow / QMlMin Input Only visible if Method = AdjustQMl and MoleBasis is ticked. The minimum mole flow of the selected species in the final solution.
MaxSpMoleFlow / QMlMax Input Only visible if Method = AdjustQMl and MoleBasis is ticked. The maximum mole flow of the selected species in the final solution.
Prod.T Input The required temperature of the product stream.
Prod.P Input The required pressure of the product stream.
StepSize Input The step size between each data point. If the user changes this value, then SysCAD will automatically adjust DataPoints (Below). (=(Max-Min)/(DataPoints-1))
DataPoints Input The number of calculations to perform/rows of data to generate. If the user changes this value, then SysCAD will automatically adjust StepSize (Above). (=(Max-Min)/StepSize + 1)
IndVarRanges IndVar Defaults Button.png If the user clicks on this button, the inputs for the independent variable limits will be reset to their default values. (Applied to the temperature option only).
PlotDataCreate GenerateButton.png If the user clicks on this button, SysCAD will perform the requested calculations based on the chosen parameters, to generate the required data.
PlotDataTable GenerateData Button.png If the user clicks on this button, SysCAD will perform the requested calculations based on the chosen parameters, to generate the required data. SysCAD will also copy the generated data to the clipboard, allowing it to be pasted into an external program such as MS Excel.
Select Dependent Variables for Output
SelectSpecies / SelectSp Tickbox Allows the user to select species to be reported. If this option is enabled, the SpForPlot tab will appear.
ShowActCoeff / ShowAC Tickbox Only visible if the SelectSp option is enabled. If this option is enabled, the activity coefficients of the species selected on the SpForPlot tab will be reported.
HideZeros Tickbox Only visible if the SelectSp option is enabled. If this option is enabled, the outputted table will be filtered so that only species which have a non-zero value in any of the calculations in the sweep will be shown in the table.
ResultsType (only visible if the SelectSp option is enabled)
Flow The results generated will include the flows of the selected species in the final product stream.
Frac The results generated will include the overall fractions of the selected species in the final product stream.
PhaseFrac The results generated will include the phase fractions of the selected species in the final product stream.
SelectedSpCount Display Only visible if the SelectSp option is available. The number of species selected on the SpForPlot tab.
Select Properties For Output
PropertiesCount / PropsCount Input The number of properties to be included in the reported data set.
PropX List The property to be reported from the list of available properties. Note: This field is only visible if the entry for NumPropsForOutput is greater then 0. If there is one property then X=1. If there are two properties, then X=1 and X=2, etc.

SpForPlot tab page

This tab is only visible if the SelectSp option is enabled on the ParamSweep tab. It allows the user to select which species to be reported in the sets of data to be generated.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
SpForPlot...
SpeciesName SpeciesLongButton.png
SpeciesShortButton.png
The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names.
SelectVisible SelectVisibleButton.png User can select all the species which are currently visible in the access window. The ones that are visible may be limited by use of the Filter (see options below).
UnselectVisible UnselectVisibleButton.png User can unselect all the species which are currently visible in the access window. The ones that are visible may be limited by use of the Filter (see options below).
Filter View
Filter Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
ShowUnmapped
(Only visible if Filter is enabled)
Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the AQSol database chosen.
Filters Display Always set to 'Content'.
Content
(Only visible if Filter is enabled)
All No filtering of species based on element or name.
Contains Any Element This will display all species that contain any of the elements entered in their elemental definition.
Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition.
Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag.
Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
(The following tables (one per phase) display the AQSol species from the selected database. The user can select any number of species.)
(Each table has the following column (one row per AQSol species):)
Select Tickbox The properties (selected on the ParamSweep tab) of the selected species will be reported when the Generate function (ParamSweep tab) is used.
SetAll...(displayed at the end of each phase)
SelectAll SelectAllButton.png User can select all the species in the relevant phase.
UnselectAll UnselectAllButton.png User can unselect all the species in the relevant phase.

Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

 

DLL:

ScdAQSol.dll

Units/Links

TCE AQSol: AQSol Reactor

or

Group:

Energy Transfer

Units/Links

TCE AQSol: AQSol Reactor

See Model Selection for more information on adding models to the configuration file.


Insert into Project

 

Insert Unit

TCE AQSol

AQSol Reactor

See Insert Unit for general information on inserting units.