Common Third Party Software Interface functionality

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

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 ) TPSreversemapping1.png
  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
TPS SimpleExtent.png TPS SaltsFirst.png
  • 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 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.
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 Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
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 Set to GroupValue.png When pressed, this button will set the bypass parameter for all species currently displayed (based on Filter settings) equal to the GroupValue.
SysCAD Feed Stream Bypass
(The following table displays all the SysCAD species in the project (unless restricted by the Filter settings). The table has the following column (one row per SysCAD species):)
Bypass.XXX Input The user specified Bypass fraction for SysCAD species XXX. A non-zero value will allow some or all (100%) of the SysCAD species to bypass the thermodynamic engine calculations.

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 Check pKW.png 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 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.
(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 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.
(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 Open Ion List.png If the user clicks on this button, SysCAD will open the IonList.txt file in a text editor.
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

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 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.
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 Check pKW.png If the user clicks on this button, SysCAD will check pKw.
pKw Display The pKw of the final solution.
IonRebuildRxns Copy to Clipboard Button.png A table of Ion Rebuild Reactions (ions->species) and their extents will be copied to the clipboard.
Prod...
SpeciesName SpeciesLongButton.png
SpeciesShortButton.png
The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names.
Zeros Hide Zeros.png
Show Zeros.png
If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.
If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow.
StreamView Mass.png
Molar.png
If the Mass button is clicked, the species will be shown in mass flow view.
If the Mole button is clicked, the species will be shown in mole flow view.
Stream Copy to Clipboard Button.png Mass Copy stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Mole Copy stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard.
Unmapped Mass Copy unmapped stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Unmapped Mole Copy unmapped stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream.
Filter View
Filter Button - Filter On.png
Button - Filter Off.png
This button will enable or disable the species filter options.
ShowUnmapped
(Only visible if Filter is enabled)
Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown.
Phases
(Only visible if Filter is enabled)
All No filtering of species based on phase.
Solids Only show solid phase species, hide other species.
Liquids Only show liquid phase species, hide other species.
Vapours Only show vapour (gaseous) phase species, hide other species.
Solids & Liquids Only show solid and liquid phase species, hide other species.
Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species.
Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species.
IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the TPS/database chosen.
Filters
(Only visible if Filter is enabled)
Content All species which meet the Phase and Content criteria will be displayed.
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 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.
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 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 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 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.
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 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
(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