Common Third Party Software Interface functionality

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OLI Add-on	PHREEQC Add-On	ChemApp FACTSage Add-On	AQSol Add-On

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PHREEQC, ChemApp FACTSage and AQSol add-ons are new for Build 138. Currently in BETA - contact SysCAD for demonstrations or further information.

Species Mapping

Each of the thermodynamic engines that link to SysCAD require mapping to convert a SysCAD stream into a representation suitable for the thermodynamic engine. In general, mapping between SysCAD species and ions, and species contained within the thermodynamic model, consists of two steps:

1. Forward Mapping is used to convert SysCAD species to species within the thermodynamic model
2. Reverse Mapping is used to convert calculated speciation from the thermodynamic model solution back into SysCAD species.

Forward Mapping

The following applies in Forward Mapping:

• All non aqueous species will be mapped using direct mapping. The exception to this rule is AQSol, where all non-aqueous species are broken down.
• Aqueous species will be mapped using (in order of priority):
  1. direct mapping, if possible
  2. ion mapping, if possible, using ions in the IonList file
• All aqueous species which do not have a direct mapping, but have a corresponding ion breakdown pathway, will be broken down into ions using the IonList file
• Any species which do not have direct mapping or ion mapping to the thermodynamic engine will be bypassed and a warning will be issued to the user.
  1. The Ionlist file is stored in the SysCADxxx\BaseFiles folder or within the project cfgfiles folder.
  2. Please note that ChemApp only uses direct mapping, Ionlist is not used.

Reverse Mapping

The following applies in Reverse Mapping:

• Used when TPS species need to be converted back into SysCAD species, such as the TPS_Reactor. (Note that reverse mapping is not required if the reactor is in side calculation mode.)
• Direct mappings are done in a similar way to forward mapping
• Reverse Mapping steps:

1. Product ions are first broken down using ionic breakdowns to their primary ions. Primary ions are ions which cannot break down further.
2. The primary ions are then used to generate SysCAD species by a user-selected algorithm (selected from the TPS_ModelCfg model, AppSpRebuild tab )
3. Overall heat balance for the unit is based upon streams, not ions, so technique is valid

The user-selected algorithms are:

1. Simple extent of reaction
   • Using initial vector of primary ions, determine which reversed breakdown reactions, i.e. formation reactions, have the greatest possible extent
   • For greatest possible extent, we completely consume the limiting reagent
2. Salts first (recommended method)
   • Now we first process only species which are salts, i.e. do not contain H+ or OH-
   • For this smaller group, do as per Simple extent of reaction
   • Then do the same for acids/bases, i.e. those that contain H+, OH-

NOTES:

• Acids and bases will react violently to form a salt in almost all cases
• Therefore, must prioritize salts to avoid possibility of forming bases and acids together
• Please see example 2 below for a reverse mapping example containing brine.
• In both algorithms, the last reaction to be executed is always the formation of water from H+ and OH-.

Example 1:

Feed to Reactor	Product reverse mapping using Simple extent of reaction	Product reverse mapping using Salts first
Ca++ = 1 mole SO4-- = 2 moles Na+ = 1 mole H+ = 1 mole	Results order is: Ca++ + SO4-- = CaSO4 H+ + 0.5 SO4-- = 0.5 H2SO4 Na+ + 0.5 SO4-- = 0.5 Na2SO4	Resulting order is: Ca++ + SO4-- = CaSO4 Na+ + 0.5 SO4-- = 0.5 Na2SO4 H+ + 0.5 SO4-- = 0.5 H2SO4

Example 2:

• Using an AQSol example, we have the following feed: 55% Water, 15% H2SO4 and 30% NaCl. The resulting SysCAD species are quite different depending on the reverse mapping algorithm selected, as shown in the following table. P_003 is the feed, P_004 is the product.

Product reverse mapping using Simple extent of reaction	Product reverse mapping using Salts first	Comments
		Using SimpleExtent, lots of H+ favors formation of HCl, steals Cl from NaCl SaltsFirst correctly predicts lots of NaCl, makes sense since NaCl is saturated Thus SaltsFirst gives a more reasonable speciation in this case

Settable Options in SysCAD configuration (.cfg) file

There are several configuration settings to modify how a particular TPS within a project behaves. These include:

• Minimum water content for solve: this specifies the minimum total water content in the feed solution required for the specified TPS to solve. This does not apply to ChemApp.
• Number of engines loaded: because the SysCAD implementation of TPS supports multithreading, you can choose how many engines to load. The maximum number is limited by the number of cores, i.e. Max = 2 x number of cores. Care should be taken to ensure that you don't run out of heap space!!!
• Whether the licensed or demonstration version of the interface should be used. The demonstration version can be used without a purchased license, and is intended for evaluation purposes. This does not apply to the OLI interface.

For example, if you are wanting to not allow PHREEQC to solve below 20% water, and you want to use 5 engines, you would add the following lines to the configuration:

[PHREEQC]

MinWaterContentForSolve=0.2

NumEngines=5

You can also specify to use the demonstration version of the interface for PHREEQC, ChemApp, and AQSol. To do this, add the following line in the [PHREEQC] section of the configuration:

UseDemoVersion=1

If this line does not exist, SysCAD will assume that you wish to use the licensed version. The Demonstration version has some limitations but can be used for:

1. Regular operation for a limited number of species
2. Full single point calculations in the DirectCalc unit operation

QFeed Tabs

This is only shown when ShowQFeed is ticked. This is a series of tabs showing the QFeed stream. The stream information is described in Material Flow Section

VLE Tab

This tab is only visible when UseSysCADVLE is ticked. It shows the VLE calculations done. See VLE Submodel.

CFE Tab

This tab is only visible if the UseCFE option is enabled on the first 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.
• CFE is supported in ChemApp and PHREEQC only at this time

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Constrained Free Energy (CFE) Configuration
CFE...
SpeciesName		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		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.
	Aqueous	Only show aqueous individual phase species, hide other species.
	Solid	Only show solid individual phase species, hide other species.
	Surface	Only show surface individual phase species, hide other species.
	Gas	Only show gas individual phase species, hide other species.
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, ie. 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).

Bypass Tab

This tab is only visible if the WithBypass option is enabled on the first 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
Species bypass configuration
Filter		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.
Filters (Only visible if Filter is enabled)	Content	All species which meet the Phase and Content criteria will be displayed.
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.
Bypass...
GroupValue	Input	The user specified bypass value that will be used for all species displayed when the Set to GroupValue button is pressed.
SetVisible		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.

Results Tab

This is written generically, and thus, uses the word TPS to represent a third party software. In a unit operation, TPS would be replaced with the name of the software being used, i.e. ChemApp, PHREEQC, AQSol, or OLI.

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Calculation Results Summary
Feed Massflow Summary
Bypass.MassFlow / Qm	Display	Only visible if the WithBypass option has been enabled. The mass flow of material in the feed which bypasses the calculation.
Unmapped.MassFlow / Qm	Display	The mass flow of material in the feed which is not mapped to a species.
TPS.Feed.MassFlow / Qm	Display	The mass flow of material in the feed to the calculation.
Feed.MassFlow / Qm	Display	The total feed mass flow.
Stream Properties Summary
Prod...
Temperature / T	Display	The Temperature of the final solution.
Pressure / P	Display	The Pressure of the final solution.
Enthalpy / [email protected]	Display	The Enthalpy of the final solution.
FreeEnergy / [email protected]	Display	The Free Energy of the final solution. Not visible for all third party software.
HeatFlow	Display	The heat flow required to achieve the product conditions relative to the feed conditions. Includes environmental heat loss if applicable.
(The following properties only show when there is a valid aqueous stream detected. Not all properties are shown for every third party software.)
AqDensity / AqRho	Display	The density of aqueous species (solution) in the final solution.
IonicStrength / I	Display	The molar Ionic Strength of the final solution.
pH	Display	The pH of the final solution.
Alkalinity	Display	The alkalinity 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.
CheckpKwOfEqmSolution		If the user clicks on this button, SysCAD will check pKw.
pKw	Display	The pKw of the final solution.
Feed...
Feed Phase Flowrate Summary
PhaseZeros		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.
(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
PhaseZeros		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.
(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.
Energy Balance
TPS.HeatFlow (A)	Display
Bypass.HeatFlow (B)	Display
HeatLoss (C)	Display	The environmental heat loss.
HeatFlow	Display	= A+B-C. The heat flow required to achieve the product conditions relative to the feed conditions. Includes environmental heat loss if applicable.
Summary...
Calculation Summary
LastCalcType	Display	This displays the type of calculation (Temperature, Enthalpy, PhaseAppearance or PhaseDisappearance) used for the last calculation.
LastCalcTime	Display	The amount of time taken to calculate the last set of conditions.
OpenFile		If the user clicks on this button, SysCAD will open the IonList.txt file in a text editor.
Remove		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

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.
Enthalpy / [email protected]	Display	The Enthalpy of the feed solution. This is calculated by OLI and ChemApp; AQSol and PHREEQC use the SysCAD enthalpy context.
FreeEnergy / [email protected]	Display	The Free Energy of the final solution. Not visible for all third party software.
Feed...
SpeciesName		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		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		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	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		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.
	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.
MassFrac.Limit	Input	Only visible if Filters = MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed.
MassFrac.Count	Input	Only visible if Filters = MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed.
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 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 each species in the feed stream.
MassFrac / Mf	Display	Visible when StreamView = Mass. The mass fraction of the species in the total 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 each species in the feed stream.
MoleFrac / Mlf	Display	Visible when StreamView = Mole. The mole fraction of the species in the total feed stream.
PhaseMoleFrac / IPh:Mlf	Display	Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.

Output Tab

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Stream Properties Summary
Prod...
Temperature / T	Display	The Temperature of the product solution. Depending upon your selected Calculation Mode, this may be calculated by OLI and ChemApp; AQSol and PHREEQC use the SysCAD enthalpy context.
Pressure / P	Display	The Pressure of the product solution.
Enthalpy / [email protected]	Display	The Enthalpy of the product solution. This is calculated by OLI and ChemApp; AQSol and PHREEQC use the SysCAD enthalpy context.
FreeEnergy / [email protected]	Display	The Free Energy of the final solution. Not visible for all third party software.
HeatFlow	Display	The heat flow required to achieve the product conditions relative to the feed conditions. Includes environmental heat loss if applicable.
(The following properties and buttons only shown when there is a valid aqueous stream detected. Not all properties are shown for every third party software.)
AqDensity / AqRho	Display	The density of aqueous species (solution) in the final solution.
IonicStrength / I	Display	The molar Ionic Strength of the final solution.
pH	Display	The pH of the final solution.
Alkalinity	Display	The alkalinity 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.
CheckpKwOfEqmSolution		If the user clicks on this button, SysCAD will check pKw.
pKw	Display	The pKw of the final solution.
IonRebuildRxns		A table of Ion Rebuild Reactions (ions->species) and their extents will be copied to the clipboard.
Prod...
SpeciesName		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		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		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	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		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.
	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.
MassFrac.Limit	Input	Only visible if Filters = MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed.
MassFrac.Count	Input	Only visible if Filters = MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed.
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 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 each species in the feed stream.
MassFrac / Mf	Display	Visible when StreamView = Mass. The mass fraction of the species in the total 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 each species in the feed stream.
MoleFrac / Mlf	Display	Visible when StreamView = Mole. The mole fraction of the species in the total feed stream.
PhaseMoleFrac / IPh:Mlf	Display	Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.
ActivityCoeff/Fugacity	Display	The activity coefficient or fugacity (gaseous) of the species.

Diff Tab

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 of the feed solution.
Pressure / P	Display	The Pressure of the feed solution.
Enthalpy / [email protected]	Display	The Enthalpy of the feed solution.
FreeEnergy / [email protected]	Display	The Free Energy of the final solution. Not visible for all third party software.
Diff...
SpeciesName		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		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		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	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		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.
	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.
MassFrac.Limit	Input	Only visible if Filters = MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed.
MassFrac.Count	Input	Only visible if Filters = MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed.
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 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 each species in the feed stream.
MassFrac / Mf	Display	Visible when StreamView = Mass. The mass fraction of the species in the total 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 each species in the feed stream.
MoleFrac / Mlf	Display	Visible when StreamView = Mole. The mole fraction of the species in the total feed stream.
PhaseMoleFrac / IPh:Mlf	Display	Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.

ParamSweep Tab

This tab is only visible if ShowPlotter is ticked. 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.
	AdjustDuty	The chosen independent variable is duty. Not available for all TPS software.
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.
TargSpAdjust	List	Only visible if Method = AdjustQMl. The user can select a single species from the list of all species in the third party software database to have its flow varied.
MoleBasis	Tickbox	If this box is ticked, user specifies the minimum and maximum mole flow of selected species. If this is not ticked, user can specify these flows in terms of mass flow.
MinSpMassFlow / MinSpQm	Input	Only visible if Method = AdjustQMl and MoleBasis is not ticked. The minimum mass flow of the selected species in the final solution.
MaxSpMassFlow / MaxSpQm	Input	Only visible if Method = AdjustQMl and MoleBasis is not ticked. The maximum mass flow of the selected species in the final solution.
MinSpMoleFlow / MinSpQMl	Input	Only visible if Method = AdjustQMl and MoleBasis is ticked. The minimum mole flow of the selected species in the final solution.
MaxSpMoleFlow / MaxSpQMl	Input	Only visible if Method = AdjustQMl and MoleBasis is ticked. The maximum mole flow of the selected species in the final solution.
MinDuty	Input	Only visible if Method = AdjustDuty. The minimum duty of the final solution in the data set.
MaxDuty	Input	Only visible if Method = AdjustDuty. The maximum duty of the final solution in the data set.
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		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		If the user clicks on this button, SysCAD will perform the requested calculations based on the chosen parameters, to generate the required data.
PlotDataTable		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 available. 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 available. 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.
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

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		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.
SelectAll	Tickbox	User can select / deselect all the species using this tickbox.
SelectAllPhases	Tickbox	User can select / deselect all the phases using this tickbox.
Filter View
Filter		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 (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.

ElemBal Tab

This tab performs an element balance between the TPS Input and Output streams and separately, between the SysCAD Input and Output streams (if appropriate). SysCAD input and output streams are only relevant for reactor and side calculation unit operations.

This is written generically, and thus, uses the word TPS to represent a third party software. In a unit operation, TPS would be replaced with the name of the software being used, i.e. ChemApp, PHREEQC, AQSol, or OLI.

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
ElemBal...
Tol.SigDigits	Input
Tol.Rel	Input
TPS...
TPS Element Balance
(The following table displays the mass flows, and absolute and relative errors of the individual elements.) The table has the following columns (one row for each element):
FlowIn	Display	The mass flow of the element in the TPS Input stream.
FlowOut	Display	The mass flow of the element in the TPS Output stream.
AbsErr	Display	The difference in mass flow of the element between the TPS Output and Input streams.
RelErr	Display	The difference in mass flow of the element between the TPS Output and Input streams, relative to the Input stream.
Please note that the following section does not apply for the DirectCalc Model.
Scd...
SysCAD Element Balance
(The following table displays the mass flows, and absolute and relative errors of the individual elements.) The table has the following columns (one row for each element):
FlowIn	Display	The mass flow of the element in the SysCAD Input stream.
FlowOut	Display	The mass flow of the element in the SysCAD Output stream.
AbsErr	Display	The difference in mass flow of the element between the SysCAD Output and Input streams.
RelErr	Display	The difference in mass flow of the element between the SysCAD Output and Input streams, relative to the Input stream.

Deportment Tab

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

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Deportment...
Solid...
Solid Phase Element Deportment
(The following table displays the mass flows, and absolute and relative change of the individual elements.) The table has the following columns (one row for each element):
FlowIn	Display	The mass flow of the element in the solid phase of the Input stream.
FlowOut	Display	The mass flow of the element in the solid phase of the Output stream.
AbsChange	Display	The difference in mass flow of the element between the solid phase of the Output and Input streams.
RelChange	Display	The difference in mass flow of the element between the solid phase of the Output and Input streams, relative to the Input stream.
Liquid...
Liquid Phase Element Deportment
(The following table displays the mass flows, and absolute and relative change of the individual elements.) (The table has the following columns (one row for each element):)
FlowIn	Display	The mass flow of the element in the liquid phase of the Input stream.
FlowOut	Display	The mass flow of the element in the liquid phase of the Output stream.
AbsChange	Display	The difference in mass flow of the element between the liquid phase of the Output and Input streams.
RelChange	Display	The difference in mass flow of the element between the liquid phase of the Output and Input streams, relative to the Input stream.
Gas...
Gas Phase Element Deportment
(The following table displays the mass flows, and absolute and relative change of the individual elements.) (The table has the following columns (one row for each element):)
FlowIn	Display	The mass flow of the element in the gas phase of the Input stream.
FlowOut	Display	The mass flow of the element in the gas phase of the Output stream.
AbsChange	Display	The difference in mass flow of the element between the gas phase of the Output and Input streams.
RelChange	Display	The difference in mass flow of the element between the gas phase of the Output and Input streams, relative to the Input stream.

QUnmapped Tabs

This is only shown when ShowQUnmapped is ticked. This is a series of tabs showing the QUnmapped stream. The stream information is described in Material Flow Section

QBypass Tabs

This is a series of tabs showing the QBypass stream. The stream information is described in Material Flow Section

QProd Tabs

This is only shown when ShowQProd is ticked. This is a series of tabs showing the QProd stream. The stream information is described in Material Flow Section