ChemApp Direct Calc Model

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ChemApp Overview ChemApp Model Configuration ChemApp Direct Calc Model ChemApp Side Calc Model ChemApp Reactor ChemApp Feeder Model

Latest SysCAD Version: 19 March 2024 - SysCAD 9.3 Build 139.35102

Related Links: ChemApp SysCAD Project Workflow

Formally released as part of Build 139 (first available as BETA version in Build 138). The ChemApp SysCAD TCE option and models documentation is for the latest version of SysCAD.

General Description

The ChemApp Direct Calc model allows the user to 'call' the ChemApp solver to determine the state of an equilibrium solution at a given temperature/enthalpy and pressure. The user enters the mass or molar makeup of the 'Feed' stream, and the unit will then determine the equilibrium conditions of the resulting stream at the user defined temperature/enthalpy and pressure.

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 an equilibrium solution.

Notes

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

Diagram

TPS Direct Calc.png

The diagram shows the default drawing of a ChemApp Direct Calc unit model.

Inputs and Outputs

There are no connections to this unit.

Model Theory

The ChemApp Direct Calc Model uses the ChemApp algorithms and data to determine the status of the equilibrium solution.

The ChemApp Direct Calc Model calls the ChemApp algorithms to determine the status of the mixture using the ChemApp "DInput" data. The ChemApp results are displayed in the "Output" tab using ChemApp species.

The DInput, Input, Output and Diff pages are displayed using ChemApp species, as defined in the database (.dat or .cst) file specified in the corresponding ChemApp Model Configuration unit model. The species used in the SysCAD project are not used in this model.

The calculations performed are similar to using ChemApp directly. Please see gtt-technologies.de for more information.


Workflow

The suggested workflow for configuring the model is:

  1. Make sure the project contains at least one of the ChemApp Model Configuration model, and the model is loaded with the correct ChemApp database file you would like to use for the direct calculation.
  2. On the Direct Calc DInput tab page, type in the required feed properties for T, P and mass or mole flow of individual species.
  3. Perform an equilibrium calculation based on constant Temperature or constant enthalpy by pressing the corresponding Calculate.png button on the ChemAppDirectCalc tab page.
  4. The Results are displayed on the ChemAppResults and Output tabs.

NOTES:

  1. The ChemApp Direct Calc Model does not require species mapping between ChemApp and SysCAD.

Data Sections

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

  1. ChemAppDirectCalc tab - This first tab allows the user to choose the corresponding ChemApp Model Configuration unit and set some general options.
  2. DInput tab - This tab allows the user to set the final conditions, specify the Input composition and perform calculations.
  3. VLE - Optional tab, only visible if the UseSysCADVLE/VLE.On option is enabled on the first tab page.
  4. CFE - Optional tab, only visible if the UseCFE option is enabled on the first tab page.
  5. ChemAppResults tab - In Build 138, this is called Results. This tab displays the key results of the calculations.
  6. Input tab - This tab displays a summary of the Input stream.
  7. Output tab - This tab displays the Output stream results including the amounts of each species present in the final solution.
  8. Diff tab - Optional tab, only visible if ShowRxnDiff 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. PhDeport/Deportment tab - Optional tab, only visible if the PhaseElemDeportment option is enabled on the first tab page. This tab shows the movement of elements for the Solid, Liquid and Gas phases.
  11. IPhDeport/IDeportment tab - Optional tab, only visible if the IPhaseElemDeportment option is enabled on the first tab page. This tab shows the movement of elements for individual ChemApp phases.
  12. UnitTag.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.
  13. 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.
  14. TargCalc tab - Only available in Build 138. This tab allows the user to target a variable in the final solution.
  15. Info tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.

ChemAppDirectCalc tab page

Unit Type: ChemAppDirectCalc - 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.
This program contains ChemApp Copyright GTT-Technologies, Germany
StreamView Mass.png
Molar.png		 If the Mass button is clicked, the total flow and ChemApp species will be entered/displayed in mass flow view.
If the Mole button is clicked, the total flow and ChemApp species will be entered/displayed in mole flow view.
Required (Mass or Molar) Flow:
MassFlowReqd / QmReqd Input Visible with Mass StreamView. The mass flow required from the feeder.
MoleFlowReqd / QMlReqd Input Visible with Mole StreamView. The molar flow required from the feeder.
Temperature & Pressure Requirements:
Temperature / T Input The required temperature of the material from the feeder.
Pressure / P Input The required pressure of the the material from the feeder.
Chemistry Model
ChemModel...
UnitTag List The tag of the relevant ChemApp Model Configuration unit model- this may be chosen from the drop down list of all ChemApp Model Configuration unit models available in the project.
ModelCfgTagUsed/ModelCfgTag Display The tag of the relevant ChemApp Model Configuration unit model.
Check Check Tag.png If the user clicks on this button, SysCAD will check that the UnitTag is a valid ChemApp Model Configuration unit model.
ConnOK Tickbox If SysCAD finds a valid ChemApp Model Configuration unit model, then this field will be enabled.
Status OK The specified chemistry model (ChemApp 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 (ChemApp 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 (ChemApp Model Configuration) needs to be initialised.
ChemModel Load Required The database of the specified Chemistry Model ((ChemApp Model Configuration) needs to be loaded.
DLL or Version Error There is a problem with the ChemApp DLL or version.
Init Failed Initialisation of the specified Chemistry Model ((ChemApp Model Configuration) has been attempted but failed.
Calc.Status Idle
Calculating
ActionOnError Continue The model will continue solving if the ChemApp calculation fails.
Pause The model will pause solving if the ChemApp calculation fails.
Stop The model will stop solving if the ChemApp calculation fails.
Requirements
Model None (Off) No calculations will be performed and input=output.
DirectCalc The results from the ChemApp calculation will be displayed.
VLEModel Display Displays the VLE model used.
UseCFE Tickbox If this is ticked, then the CFE (Constrained Free Energy) tab page will appear.
  • If CFE is not available, this ticked box will be greyed out.
  • This option allows a portion of a species to be locked up and not allowed to react.
  • Applying CFE can have a significant effect on the final composition, use of this feature requires detailed knowledge of the process chemistry.
Select dependent variable and target value
OpMode...
OpMode AtTandP The calculation is performed at the user specified Temperature and Pressure (T and P are entered on the DInput tab page).
Enthalpy CHEMAPP The target variable is the Enthalpy of the final solution. ChemApp Enthalpy is maintained.
PhaseFormation Available in full ChemApp only. The target variable is the amount of a particular phase present in the final solution.
PhasePrecipitation Available in full ChemApp only. The target variable is the point of precipitation of a second phase from a single phase. For example, if you have a stream which is entirely gas phase, you can calculate the temperature at which a second phase starts to appear.
CalcEnthalpy Tickbox Only visible when OpMode = AtTandP. Whether to calculate ChemApp enthalpy.
dEnth.Reqd / dH.Reqd Input Only visible if OpMode = Enthalpy. The user specified target duty.
SelPhase... (only visible if OpMode = PhaseFormation or PhasePrecipitation)
Contains Input Only visible if OpMode = PhaseFormation or PhasePrecipitation. Allows user to optionally shorten the Phase Selection list (Phase) by entering in some letters from the desired phase.
Phase List Only visible if OpMode = PhaseFormation or PhasePrecipitation. The user can select one phase from the list of all phases in the ChemApp database. The list will not show all phases if user has entered some letters in the Contains field above.
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/species that is to be formed.
MoleFlowReqd / QMlReqd Input Only visible if OpMode = PhaseFormation and MoleBasis = ticked. The user specified moles of the chosen phase/species that is to be formed.
Select independent variable to adjust to achieve target (The following section is only displayed if OpMode ≠ AtTandP)
AdjustVar...
Method AdjustT The chosen independent variable for adjustment is Temperature.
AdjustQMl The chosen independent variable is flow of an individual species.
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.
SelPhase... (only visible if Method = AdjustQMl)
Filter Input Only visible if Method = AdjustQMl. Allows user to optionally shorten the Phase Selection list (PhaseFilter) by entering in some letters from the desired phase.
PhaseFilter List Only visible if Method = AdjustQMl. The user can select one phase from the list of all phases in the ChemApp database. 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 (TargSpAdjust) by entering in some letters from the desired species.
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 ChemApp database. 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 Contains 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.
Target calculation details (only displayed if OpMode ≠ AtTandP)
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.
Options
ShowRxnDiff Tickbox If this is ticked, then the Diff tab page will appear. This tab shows the mass movement of each species, positive value indicates the species has been created.
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 ChemApp calculation results.
ShowPlotter Tickbox This option is only visible after a calculation has been successfully performed. If this is ticked, then the ParamSweep tab page will appear.
DebugMode Tickbox Allows the user to use the debug mode of ChemApp. When this mode is enabled, a log file will be written to showing the stream inputs seen by ChemApp and calculation results generated by ChemApp. All results in log file are in a per second time basis, i.e. kJ = kW, MJ = MW, etc.
DebugErrorFile OpenFileButton.png Only visible when DebugMode is ticked. Opens the error debug file that was just written to by the unit operation.
DebugMessageFile OpenFileButton.png Only visible when DebugMode is ticked. Opens the message debug file that was just written to by the unit operation.
Calculate Calculate.png Click on this button to perform a calculation to determine the conditions of the final solution, including enthalpy, based on the specified operating conditions.
PasteData PasteFromClipboardButton.png Click on this button to paste ChemApp input data from the clipboard to the model.

DInput tab page

This tab is used to define the Inputs for the ChemApp calculation, including the composition in terms of ChemApp species.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Required Mass/Molar Flow:
MassFlowReqd / QmReqd Input Visible with Mass StreamView. The mass flow required from the feeder.
MoleFlowReqd / QMlReqd Input Visible with Mole StreamView. The molar flow required from the feeder.
Temperature & Pressure Requirements:
Temperature / T Input The required temperature of the user input mixture.
Pressure / P Input The required pressure of the user input mixture.
StreamView Mass.png
Molar.png		 If the Mass button is clicked, the ChemApp species will be entered/displayed in mass flow view.
If the Mole button is clicked, the ChemApp species will be entered/displayed in mole flow view.
DFeed...
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.
NetCharge Display The NetCharge of the stream.
(The following tables allow the user to specify the composition of the Input by specifying the mass or mole of the individual ChemApp species.)
(Each table (one for each phase) has the following columns (one row for each species):)
MassFlow / Qm Input Visible when Mass StreamView is selected. The user specified mass flow of each ChemApp species.
MassFrac / Mf Display Visible when Mass StreamView is selected. The mass fraction of the species in the total input.
PhaseMassFrac / IPh:Mf Display Visible when Mass StreamView is selected. The mass fraction of the species in the displayed phase.
MoleFlow / QMl Input Visible when Mole StreamView is selected. The user specified mole flow of each ChemApp species.
MoleFrac / Mlf Display Visible when Mole StreamView is selected. The mole fraction of the species in the total input.
PhaseMoleFrac / IPh:Mlf Display Visible when Mole StreamView is selected. The mole fraction of the species in the displayed phase.

CFE tab page

This tab is only visible if the UseCFE option is enabled on the TCE tab page.

  • This option allows a portion of a species to be locked up and not allowed to react.
  • Applying CFE can have a significant effect on the final composition, use of this feature requires detailed knowledge of the process chemistry.
  • This feature is unavailable if using SysCAD VLE with ChemApp.
Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Constrained Free Energy (CFE) Configuration
CFE...
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.
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 ChemApp 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 ChemApp species from the selected database. The user can set the Inert Fraction for each species. Note that liquid ions are not shown on this page as the Inert Fractions cannot be set for them.)
(Each table has the following column (one row per ChemApp species):)
InertFrac Input The user specified fraction of the species that is considered inert, i.e. cannot react to form other species/ions. The presence of the inert fraction is still taken into account when calculating stream properties. This is only available as an input for molecular species (not ions).

ChemAppResults tab page

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
ChemApp Calculation Results Summary
Feed Massflow Summary
ChemApp.Feed.MassFlow / Qm Display The mass flow of material in the feed to the ChemApp calculation. Same value as tag Feed.Qm.
Product Massflow Summary
ChemApp.Prod.MassFlow / Qm Display The mass flow of material in the product of the ChemApp calculation. Same value as tag Prod.Qm.


Solids Yield
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.
Entropy Display The entropy of the final solution.
FreeEnergy / Gf@T Display The Free Energy of the final solution.
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.
ChemApp Energy Balance (only shown if CalcEnthalpy is enabled on TCE tab page)
ChemApp.HeatFlow Display Difference in enthalpy between the product and feed of the ChemApp reactions calculated by ChemApp.
Bypass.HeatFlow Display The heat required to adjust the temperature and pressure of the bypass stream to exit conditions.
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 ChemApp and accounts for bypass and heat loss. Note that Bypass heat is calculated by SysCAD.
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 ChemApp.
Enthalpy / totHf@T Display The Enthalpy of the feed solution. This is calculated by ChemApp.
Entropy Display The entropy of the feed solution.
FreeEnergy / Gf@T Display The Free Energy of the feed solution.
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 ChemApp.
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 ChemApp.
Enthalpy / totHf@T Display The Enthalpy of the product solution. This is calculated by ChemApp.
Entropy Display The entropy of the product solution.
FreeEnergy / Gf@T Display The Free Energy of the product solution.
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.
Activity Display Only shown for non-gaseous species. The activity of the species.
Fugacity Display Only shown for gaseous species. The fugacity of the 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 ChemApp.
Enthalpy / totHf@T Display The Enthalpy difference between the feed and product solutions. This is calculated by ChemApp.
Entropy Display The entropy difference between the feed and product solutions.
FreeEnergy / Gf@T Display The Free Energy difference between the feed and product solutions.
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.


ElemBal tab page

This tab performs an element balance between the ChemApp 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.
Tol.Abs Input The absolute tolerance for Element Balance (Input - Output). If the absolute error is > Tol.Abs then an error is generated.
ChemApp...
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.
ChemApp 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 ChemApp Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the ChemApp 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 ChemApp Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the ChemApp Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the ChemApp Output stream.
AbsErr / QMl.Err Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the ChemApp Output and Input streams.
RelErr Display The relative difference in flow of the element between the ChemApp Output and Input streams, relative to the Input stream.

PhDeport tab page

Named Deportment in Build 138. 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.
ChemApp.Liquid...
ChemApp 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.
ChemApp.Solid...
ChemApp 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.
ChemApp.Gas...
ChemApp 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

Named IDeportment in Build 138. This tab is only visible if IPhaseElemDeportment is ticked. This tab shows the mass movement of elements for each ChemApp 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.
ChemApp.<ChemApp PHASE>...
ChemApp 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 ChemApp phase of the Input stream.
FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the selected ChemApp phase of the Output stream.
Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the selected ChemApp phase of the Output and Input streams.
FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the selected ChemApp phase of the Input stream.
FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the selected ChemApp phase of the Output stream.
Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the selected ChemApp phase of the Output and Input streams.
RelChange Display The relative change in flow of the element between the selected ChemApp phase of the Output and Input streams, relative to the Input stream.

ParamSweep tab page

This tab is only visible if ShowPlotter is ticked. In Build 139 or later, this option is only shown if a calculation has been successfully performed.

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 ChemApp 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.
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 ChemApp 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 ChemApp species from the selected database. The user can select any number of species.)
(Each table has the following column (one row per ChemApp 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.

TargCalc tab page

Only available in Build 138. In Build 139 or later, these parameters have been moved to the ChemAppDirectCalc tab page. This tab allows the user to control the outcome of the ChemApp calculation.

Tag (Long/Short) Input / Calc Description/Calculated Variables / Options
Target Calculation
OpMode...
OpMode AtTandP The calculation is performed at the user specified Temperature and Pressure (T and P are entered on the DInput tab page).
Enthalpy CHEMAPP The target variable is the Enthalpy of the final solution. ChemApp Enthalpy is maintained.
PhaseFormation Available in full ChemApp only. The target variable is the amount of a particular phase present in the final solution.
PhasePrecipitation Available in full ChemApp only. The target variable is the point of precipitation of a second phase from a single phase. For example, if you have a stream which is entirely gas phase, you can calculate the temperature at which a second phase starts to appear.
CalcEnthalpy Tickbox Only visible when OpMode = AtTandP. Whether to calculate ChemApp enthalpy.
dEnth.Reqd / dH.Reqd Input Only visible if OpMode = Enthalpy. The user specified target duty.
Phase List Only visible if OpMode = PhaseFormation or PhasePrecipitation. The user can select one phase from the list of all phases in the ChemApp 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/species that is to be formed.
MoleFlowReqd / QMlReqd Input Only visible if OpMode = PhaseFormation and MoleBasis = ticked. The user specified moles of the chosen phase/species that is to be formed.
Detailed Tickbox If enabled, displays additional parameters for the user to specify as explained in the AdjustVar section below.
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.
Select independent variable to adjust to achieve target (The following section is only displayed if OpMode ≠ Temperature or FeedT)
AdjustVar...
Method AdjustT The chosen independent variable for adjustment is Temperature.
AdjustQMl The chosen independent variable is flow of an individual species.
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 ChemApp 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 / 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.
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.
Solve Solve Button.png If the user clicks on this button, SysCAD will perform the Direct Calculation based on the chosen parameters.
Solver Options
UseSysCADSolver Tickbox Only visible when OpMode = "Enthalpy CHEMAPP" or "PhaseFormation". Whether to use internal SysCAD solver or internal solver of ChemAppEngine.

Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

 

DLL:

ScdChemApp.dll

→

Units/Links

→

TCE ChemApp: ChemApp DirectCalc

or

Group:

General

→

Units/Links

→

TCE ChemApp: ChemApp DirectCalc

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


Insert into Project

 

Insert Unit

→

TCE ChemApp

→

ChemApp DirectCalc

See Insert Unit for general information on inserting units.

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