# PHREEQC Reactor

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Navigation: Models ➔ TCE Models ➔ PHREEQC ➔ PHREEQC Reactor

Latest SysCAD Version: 17 January 2023 - SysCAD 9.3 Build 139.32335

Related Links: PHREEQC SysCAD Project Workflow

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

## General Description

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

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

Notes

1. The user MUST have added and configured a PHREEQC Model Configuration unit in the SysCAD project before this unit can function.
2. Installation of PHREEQC is not required to use the PHREEQC functionality in SysCAD. If the user wishes to install PHREEQC, please see https://www.usgs.gov/software/phreeqc-version-3 for more information.

### Diagram

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

## Inputs and Outputs

Label Input / Output No. of Connections Description
Min Max
Feed Input 1 10 Feed Stream
Product Output 1 1 Product Stream
Vent Output 0 1 Optional Vent Stream

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

## Model Theory

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

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

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

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

NOTES:

• The Input, Output and Diff tab pages are displayed using PHREEQC species, as defined in the database (.dat) specified in the corresponding PHREEQC Model Configuration unit model.
• The species used in the SysCAD project are shown on the optional Sp pages, shown as part of the QFeed, QBypass, QUnmapped, QRxnProdBypass and QProd pages.
• The calculations performed are similar to using PHREEQC directly, except the contents of the SysCAD stream are mapped to equivalent PHREEQC species using the settings defined in the PHREEQC Model Configuration unit model. Please see https://www.usgs.gov/software/phreeqc-version-3 for more information.

### Calculation of Osmotic Pressure

PHREEQC calculates the activity of water, which is then used to calculate the osmotic pressure by the Van't Hoff formula. The Van't Hoff formula is:

$\displaystyle{ \Pi=-\frac{RT}{\overline{V}}ln(a_w) }$

where $\displaystyle{ \Pi }$ is the osmotic pressure, $\displaystyle{ \overline{V} }$ is the partial molar volume of water (ideal), and $\displaystyle{ a_w }$ is the activity of water (mole fraction basis).

## WorkFlow

The suggested workflow for configuring the model is:

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

## Data Sections

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

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

### PHREEQCReactor tab page

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

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Tag Display This name tag may be modified with the change tag option. Condition Display OK if no errors/warnings, otherwise lists errors/warnings. ConditionCount Display The current number of errors/warnings. If condition is OK, returns 0. GeneralDescription / GenDesc Display This is an automatically generated description for the unit. If the user has entered text in the 'EqpDesc' field on the Info tab (see below), this will be displayed here. If this field is blank, then SysCAD will display the unit class ID. Requirements On Tickbox This allows the user to disable the PHREEQC calculations, and the unit becomes a simple conduit with no calculations. Vent.SolidsMethod None No solids will be sent to the Vent stream. Solids to Vent The user can specify a fraction of the solids in the product to be sent to the Vent stream (if connected). Vent Solids Fraction The user can specify the fraction of solids in the Vent stream (if connected). SolidsToVent Input Only visible if Vent.SolidsMethod = Solids to Vent. The fraction of the solids in the product to be sent to the Vent stream (if connected). Vent.SolidFracReqd Input Only visible if Vent.SolidsMethod = Vent Solids Fraction. The fraction of solids in the Vent stream (if connected). OperatingP - NOTE: this pressure is applied to the (combined) feed, before sub-models (if any). Method AutoDetect If there are any liquids AND no vapours present in the feed, outlet streams will take the highest pressure of the feeds. Else (eg. some vapours present) outlet streams will take the lowest pressure of the feeds. LowestFeed Outlet streams will take the lowest pressure of the feeds. HighestFeed Outlet streams will take the highest pressure of the feeds. Atmospheric Outlet streams will be at Atmospheric Pressure. The atmospheric pressure is calculated by SysCAD based on the user defined elevation (default elevation is at sea level = 101.325 kPa). The elevation can be changed on the Environment tab page of the Plant Model. RequiredP Outlet streams will be at the user specified pressure. IgnoreLowMassFlow / IgnoreLowQm Tick Box This option is only visible if the AutoDetect, LowestFeed or HighestFeed methods are chosen. When calculating the outlet pressure and temperature of the tank, SysCAD will ignore the low flow feed streams should this option be selected. The low flow limit is set in the field below. LowMassFlowFrac / LowQmFrac Input This field is only visible if the IgnoreLowQm option is selected. This is the amount any stream contributes to the total flow. For example, if the total feed to the tank is 10 kg/s, and this field is set to 1%. Then any feed streams with less than 0.1 kg/s will be ignored in the pressure calculations. PressureReqd / P_Reqd Input This field is only visible if the RequiredP method is chosen. This is user specified pressure. Result Calc The actual pressure used for the sum of the feeds which will also be the outlet pressure (unless further model options change the pressure). EB (Evaluation Block) ... EvalSequence Calc The sequence in which the sub models (which are part of the evaluation blocks) will be calculated. The sequence is determined by the priority selection for the individual sub-models. Note: If the user chooses On-AutoSequence then SysCAD will determine the sequence of the sub-models. The sequence followed will be MU1, MU2, etc., RB. Makeups Input The number of makeup blocks required. Extra dropdown options Makeup1, Makeup2, etc will be added to allow these to be switched on. MakeupX List This can be used to switch the Makeup Block (MU) on or off and prioritise it in relation to the other sub-models. If this is 'On' then the associated page, MUX becomes visible and may be configured. Note: This field is only visible if the entry for 'Makeups' is greater than 0. If there is one makeup then X=1. If there are two makeups, then X=1 and X=2, etc. Reactions List This can be used to switch on the Reaction Block (RB). If this is 'On' then the associated page, RB becomes visible and may be configured. Note: The user does not have to configure a reaction file, even if this block is checked. Options ShowQFeed Tickbox Allows the user to view the QFeed and associated tab pages, showing the properties of the combined feed stream. See Material Flow Section. This will be prior to any sub-model (eg reactions) actions or PHREEQC calculations. ShowQTCEFeed Tickbox Allows the user to view the QTCEFeed and associated tab pages, showing the properties of the combined feed stream before {{{TPS} calculations. See Material Flow Section. This will be after the actions of any sub-models (eg reactions). ShowQProd Tickbox Allows the user to view the QProd and associated tab pages, showing the properties of the products. See Material Flow Section. This will be after the actions of any sub-models and PHREEQC calculations.

### TCE tab page

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options This program contains PHREEQC Copyright U.S. Geological Survey (USGS) Chemistry Model ChemModel... UnitTag List The tag of the relevant PHREEQC Model Configuration unit model- this may be chosen from the drop down list of all PHREEQC Model Configuration unit models available in the project. ModelCfgTagUsed/ModelCfgTag Display The tag of the relevant PHREEQC Model Configuration unit model. Check If the user clicks on this button, SysCAD will check that the UnitTag is a valid PHREEQC Model Configuration unit model. ConnOK Tickbox If SysCAD finds a valid PHREEQC Model Configuration unit model, then this field will be enabled. Status OK The specified chemistry model (PHREEQC Model Configuration) has been initialised correctly and the database file has been found and loaded correctly. ChemModel Tag not Specified No tag has been specified for the Chemistry Model. Specify the desired Chemistry Model (PHREEQC Model Configuration) in the UnitTag field. Valid ChemModel Tag Required The tag specified for the Chemistry Model in the UnitTag field is invalid and needs to be corrected. Init Required The specified Chemistry Model (PHREEQC Model Configuration) needs to be initialised. ChemModel Load Required The database of the specified Chemistry Model ((PHREEQC Model Configuration) needs to be loaded. DLL or Version Error There is a problem with the PHREEQC DLL or version. Init Failed Initialisation of the specified Chemistry Model ((PHREEQC Model Configuration) has been attempted but failed. Select actions if species unmapped FwdSpMap.UnmappedAction Stop Solver Any unmapped SysCAD species will cause the solver to stop, user will need to fix the species mapping before solving again. Bypass Any unmapped SysCAD species will be bypassed, ie will not be present in the PHREEQC input RevSpMap.UnmappedAction Make Inactive Any unmapped SysCAD species will cause the model to be inactive. Stop Solver Any unmapped SysCAD species will cause the solver to stop, user will need to fix the species mapping before solving again. Allow Solve Any unmapped SysCAD species will be ignored. Model will solve but will have a mass balance error. ActionOnError Continue The model will continue solving if the PHREEQC calculation fails. Pause The model will pause solving if the PHREEQC calculation fails. Stop The model will stop solving if the PHREEQC calculation fails. Requirements Model None (Off) No calculations will be performed and input=output. Side Calc The results from the PHREEQC calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the PHREEQC Side Calc Model. Reactor The results from the PHREEQC calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream. UseSysCADVLE / VLE.On Tickbox Allows user to switch on SysCAD VLE calculations. If ticked, then VLE tab will appear. VLEModel Display Displays the VLE model used. UseCFE Tickbox If this is ticked, then the CFE (Constrained Free Energy) tab page will appear. If CFE is not available, this ticked box will be greyed out. This option allows a portion of a species to be locked up and not allowed to react. Applying CFE can have a significant effect on the final composition, use of this feature requires detailed knowledge of the process chemistry. WithBypass Tickbox If this is ticked, then the Bypass tab page will appear. Select dependent variable and target value OpMode... OpMode Temperature The target variable is the Temperature of the final solution. FeedT The target variable is the Temperature of the feed solution. Enthalpy The target variable is the Enthalpy of the final solution. PhaseFormation The target variable is the amount of a particular phase present in the final solution. SpeciesFormation The target variable is the amount of a particular species present in the final solution. TemperatureReqd / T_Reqd Input Only visible if OpMode = Temperature. The user specified target temperature for the final solution. dEnth.Reqd / dH.Reqd Input Only visible if OpMode = Enthalpy. The user specified target duty. CalcEnthalpy Tickbox Visible when OpMode ≠ Enthalpy. If the calculation requires a heat balance, then this option should be selected. If heat balance is not required, untick this option to save on computation time. Note: unticking this option will also remove the enthalpy display from the Input and Output tabs. The following fields are only visible if OpMode = PhaseFormation SelPhase... Filter Input Filter by "contained" string. Allows user to optionally shorten the Phase Selection list (Phase) by entering in some letters from the desired phase. Phase List The user can select one phase from the list of all phases in the PHREEQC database. The list will not show all phases if user has entered some letters in the Filter field above. MoleBasis Tickbox Selecting this tickbox allows the user to specify the target mole flow. If this is not selected, then mass flow is used. Phase.MassFlowReqd / Phase.QmReqd Input Only visible if MoleBasis = unticked. The user specified mass flow of the chosen phase that is to be formed. Phase.MoleFlowReqd / Phase.QMlReqd Input Only visible if MoleBasis = ticked. The user specified moles of the chosen phase that is to be formed. The following fields are only visible if OpMode = SpeciesFormation PhaseFilter.... Filter Input Filter by "contained" string. Allows user to optionally shorten the Phase Selection list (Phase) by entering in some letters from the desired phase. Phase List The user can select one phase from the list of all phases in the PHREEQC database. The list will not show all phases if user has entered some letters in the Filter field above. SpFilter.... Filter Input Filter by "contained" string. Allows user to optionally shorten the Species Selection list (Species) by entering in some letters from the desired species. Species List The user can select one species from the list of all species in the PHREEQC database. The list will be limited to those in the selected phase (Phase) and will not show all species if user has entered some letters in the Filter field above. MoleBasis Tickbox Selecting this tickbox allows the user to specify the target mole flow. If this is not selected, then mass flow is used. Sp.MassFlowReqd / Sp.QmReqd Input Only visible if MoleBasis = unticked. The user specified mass flow of the chosen phase/species that is to be formed. Sp.MoleFlowReqd / Sp.QMlReqd Input Only visible if MoleBasis = ticked. The user specified moles of the chosen phase/species that is to be formed. Select independent variable to adjust to achieve target (The following section is only displayed if OpMode ≠ Temperature or FeedT) AdjustVar... Method AdjustT The chosen independent variable is Temperature. AdjustQMl The chosen independent variable is flow of an individual species. AdjustDuty Not available if OpMode = Enthalpy. The chosen independent variable is Duty. InitTemperature / InitT Input Only visible if Method = AdjustT. The initial guess to be used for the temperature of the final solution. MaxTemperature / MaxT Input Only visible if Method = AdjustT. The maximum temperature of the final solution. SelPhase... (only visible if Method = AdjustQMl) Filter Input Only visible if Method = AdjustQMl. Allows user to optionally shorten the Phase Selection list (SelPhase) by entering in some letters from the desired phase. PhaseFilter List Only visible if Method = AdjustQMl. The user can select one phase from the list of all phases in the PHREEQC database. The list will not show all phases if user has entered some letters in the Filter field above. SelSp... (only visible if Method = AdjustQMl) Filter Input Only visible if Method = AdjustQMl. Allows user to optionally shorten the Species Selection list (TargSpAdjust) by entering in some letters from the desired species. TargSpAdjust List Only visible if Method = AdjustQMl. The user can select a single species to have limits imposed from the list of all species in the PHREEQC database. The list will be limited to those in the selected phase (PhaseFilter) and will not show all species if user has entered some letters in the Filter field above. MoleBasis Tickbox Only visible if Method = AdjustQMl. If this box is ticked, user specifies the minimum and maximum mole flow of selected species. If this is not ticked, user can specify these flows in terms of mass flow. MinSpMassFlow / QmMin Input Only visible if Method = AdjustQMl and MoleBasis is not ticked. The minimum mass flow of the selected species in the final solution. MaxSpMassFlow / QmMax Input Only visible if Method = AdjustQMl and MoleBasis is not ticked. The maximum mass flow of the selected species in the final solution. MinSpMoleFlow / QMlMin Input Only visible if Method = AdjustQMl and MoleBasis is ticked. The minimum mole flow of the selected species in the final solution. MaxSpMoleFlow / QMlMax Input Only visible if Method = AdjustQMl and MoleBasis is ticked. The maximum mole flow of the selected species in the final solution. MinDuty Input Only visible if Method = AdjustDuty. The minimum Duty (external energy added or removed from the model). MaxDuty Input Only visible if Method = AdjustDuty. The maximum Duty (external energy added or removed from the model). Target calculation details (only displayed if OpMode ≠ Temperature or FeedT) TargCalc... UseRelaxation Tickbox RelaxationFactor Input The RelaxationFactor, used when UseRelaxation is ticked. Values limits: 0.001 < RelaxationFactor < 5. Settings If the user clicks on this button, the all the target solver settings will be reset to their default values. SpMoleFlow / QMl Display Only shown if AdjustVar.Method = AdjustQMl. The actual mole flow used of the adjusted species. SpMoleFlow / Qm Display Only shown if AdjustVar.Method = AdjustQMl. The actual mass flow used of the adjusted species. PHREEQC Environmental Heat Transfer PHREEQC.HeatLossMethod None No heat transfer between the unit and the environment. Fixed HeatFlow The user specifies a fixed heat loss between the unit and the environment. Ambient SysCAD calculates the overall heat loss based on user specified HTC and Area and the temperature difference between the Feed and environmental temperatures. The environmental temperature is assumed to remain constant. PHREEQC.EHX.HeatLossReqd Input Visible when the HeatLossMethod = Fixed HeatFlow. The required heat loss. PHREEQC.EHX.HTC Input Visible when the HeatLossMethod = Ambient. The Overall Heat Transfer coefficient. PHREEQC.EHX.Area Input Visible when the HeatLossMethod = Ambient. The Heat Transfer area. PHREEQC.EHX.AmbientT Display Visible when the HeatLossMethod = Ambient. The ambient temperature. The ambient temperature is specified in the Plant Model - Environment_Tab PHREEQC.EHX.HeatLoss Calc Visible when the HeatLossMethod = Ambient. The calculated heat flowrate. Options ShowQUnmapped Tickbox Allows the user to view the QUnmapped and associated tab pages. See Material Flow Section. This is the SysCAD species flows which are not mapped to PHREEQC species, and therefore are not taken into account in the PHREEQC calculation. ShowQRxnUnmapped Tickbox Allows the user to view the QRExnUnmapped and associated tab pages. See Material Flow Section. ShowQBypass Tickbox Only visible when WithBypass is ticked. Allows the user to view the QBypass and associated tab pages. See Material Flow Section. This is the SysCAD species flows which bypass the PHREEQC calculation. ShowQRxnBypass Tickbox Only visible when WithBypass is ticked. Allows the user to view the QRxnBypass and associated tab pages. See Material Flow Section. ShowRxnDiff Tickbox Allows the user to view the Diff tab page. This shows the difference between the mapped input stream seen by PHREEQC and the PHREEQC calculation results. PhaseElemDeportment Tickbox If this is ticked, then the PhDeport tab page will appear. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases. IPhaseElemDeportment Tickbox If this is ticked, then the IPhDeport tab page will appear. This shows how the elements move between phases due to the PHREEQC calculation results. ShowPlotter Tickbox This option is only visible if this model has been successfully run. Allows the user to perform a parameter sweep using the product stream of the side calculator. If this is ticked, then the ParamSweep tab page will appear. PHREEQCInput When this button is pressed, user can select to copy the Feed or Product information to clipboard.

### CFE tab page

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

• This option allows a portion of a species to be locked up and not allowed to react.
• Applying CFE can have a significant effect on the final composition, use of this feature requires detailed knowledge of the process chemistry.
• This feature is unavailable if using SysCAD VLE with PHREEQC.
 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. IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the PHREEQC database chosen. Filters Display Always set to 'Content'. Content(Only visible if Filter is enabled) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. (The following tables (one per phase) display the PHREEQC 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 PHREEQC 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 page

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

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

### RxnBypass tab page

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

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

### PHREEQCResults tab page

In Build 138, this page was called Results.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options PHREEQC Calculation Results Summary Feed Massflow Summary Bypass.MassFlow / Qm Display The mass flow of material in the feed which bypasses the calculation due to user selection of bypass species. Use show ShowQBypass to view full stream. Unmapped.MassFlow / Qm Display The mass flow of material in the feed which is not forward mapped to a species and therefore bypasses the calculation. Use show ShowQUnmapped to view full stream. PHREEQC.Feed.MassFlow / Qm Display The mass flow of material in the feed to the PHREEQC calculation. Same value as tag Feed.Qm. TotalFeed.MassFlow / Qm Display The total feed mass to the PHREEQC model block. Sum of bypasses and feed to PHREEQC calculation. Product Massflow Summary PHREEQC.Prod.MassFlow / Qm Display The mass flow of material in the product of the PHREEQC calculation. Same value as tag Prod.Qm. RxnBypass.MassFlow / Qm Display The mass flow of material for RxnUnmapped.MassFlow / Qm Display The mass flow of material in the prod which is not reverse mapped to SysCAD species. TotalProd.MassFlow / Qm Display The total product mass for the PHREEQC model block. Sum of bypasses and product of PHREEQC calculation. Solids Yield Solids.Yield Display The solids concentration in the product stream. Solids.Precip Display The change in solids flow, feed-product. A positive value indicates precipitation has occurred. A negative value indicates dissolution has occurred. Stream Properties Summary Prod... Temperature / T Display The Temperature of the final solution. Pressure / P Display The Pressure of the final solution. MassFlow / Qm Display The Mass flow of the final solution. [email protected] Display The Enthalpy of the final solution per unit mass. Enthalpy / [email protected] Display The Enthalpy of the final solution. 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. Zeros If the Hide Zeros button is clicked, all phases/species that have NO mass flow will be hidden.If the Show Zeros button is clicked, all phases/species will be displayed, including those with zero mass flow. Note this setting applies to the subsequent pages as well. Feed... Feed Phase Flowrate Summary (The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)): MassFlow / Qm Display The mass flow of the relevant phase in the feed. MassFrac / Mf Display The mass fraction of the relevant phase in the feed. MoleFlow / QMl Display The mole flow of the relevant phase in the feed. MoleFrac / Mlf Display The mole fraction of the relevant phase in the feed. Prod... Prod Phase Flowrate Summary (The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)): MassFlow / Qm Display The mass flow of the relevant phase in the final solution. MassFrac / Mf Display The mass fraction of the relevant phase in the final solution. MoleFlow / QMl Display The mole flow of the relevant phase in the final solution. MoleFrac / Mlf Display The mole fraction of the relevant phase in the final solution. PHREEQC Energy Balance (only shown if CalcEnthalpy is enabled on PHREEQCDirectCalc tab page) PHREEQC.HeatFlow Display Difference in enthalpy between the product and feed of the PHREEQC reactions calculated by SysCAD. Bypass.HeatFlow Display The heat required to adjust the temperature and pressure of the bypass stream to exit conditions. RX.HeatFlow Display The heat generated or consumed by reactions defined in the reaction block (separate and in addition to PHREEQC reactions). HeatLoss Display The environmental heat loss. HeatFlow Display The heat flow required to achieve the product conditions relative to the feed conditions. Includes environmental heat loss if applicable. This is calculated by SysCAD and accounts for bypass and heat loss. Note that Bypass heat is calculated by SysCAD. Forward Mapping Summary FwdMap.ScdFeed Display This displays mass and SysCAD enthalpy of the feed stream to PHREEQC before mapping and after bypass and unmapped are removed. FwdMap Display This displays mass and PHREEQC enthalpy of the Input stream to PHREEQC after forward mapping. The enthalpy of the FwdMap stream and the FwdMap.ScdFeed stream should be identical because the SysCAD-PHREEQC interface uses the SysCAD enthalpy model to calculate enthalpy FwdMap.Diff Display This displays the difference in mass and enthalpy between the feed stream and Input stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data. FwdMap.RelDiff Display This displays the relative difference in mass and enthalpy between the feed stream and Input stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data. Reverse Mapping Summary RevMap.TCEProd Display This displays mass and PHREEQC enthalpy of the Output stream from PHREEQC. The enthalpy of the RevMap.TCEProd stream and the RevMap stream should be identical because the SysCAD-PHREEQC interface uses the SysCAD enthalpy model to calculate enthalpy RevMap Display This displays mass and SysCAD enthalpy of the Prod stream after reverse mapping. RevMap.Diff Display This displays the difference in mass and enthalpy between the Output stream and Prod stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data. RevMap.RelDiff Display This displays the relative difference in mass and enthalpy between the Output stream and Prod stream. There should never be differences in mass. Small enthalpy differences are expected but large differences may indicate issues with SysCAD database enthalpy data. RevMap.IonRxns Pushing this button copies to the clipboard a list of reactions that were executed to perform the reverse mapping. These can then be pasted into Excel to generate a table. Summary... Calculation Summary LastCalcType Display This displays the type of calculation (OpMode) used for the last calculation. 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 page

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Stream Properties Summary Feed... Temperature / T Display The Temperature of the feed solution. This is calculated using the SysCAD enthalpy context. Pressure / P Display The Pressure of the feed solution. MassFlow / Qm Display The Mass Flow of the feed solution. [email protected] Display The Enthalpy of the feed solution per unit mass. This is calculated by PHREEQC. Enthalpy / [email protected] Display The Enthalpy of the feed solution. This is calculated by PHREEQC. 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 PHREEQC database chosen. Filters(Only visible if Filter is enabled) Content All species which meet the Phase and Content criteria will be displayed. Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. Content(Only visible when one of the Content Filter options is selected) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed. MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed. (The following tables display the mass/mole flow, mass/mole fraction of the individual species.)(Each table (one for each phase) has the following columns (one row for each species):) MassFlow / Qm Display Visible when StreamView = Mass. The mass flow of the species in the feed stream. MassFrac / Mf Display Visible when StreamView = Mass. The mass fraction of the species in the feed stream. PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The mass fraction of the species in the displayed phase. MoleFlow / QMl Display Visible when StreamView = Mole. The mole flow of the species in the feed stream. MoleFrac / Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the feed stream. PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.

### Output tab page

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Stream Properties Summary Prod... Temperature / T Display The Temperature of the product solution. This is calculated by SysCAD enthalpy context. Pressure / P Display The Pressure of the product solution. MassFlow / Qm Display The Mass Flow of the product solution. [email protected] Display The Enthalpy of the product solution per unit mass. This is calculated by PHREEQC. Enthalpy / [email protected] Display The Enthalpy of the product solution. This is calculated by PHREEQC. AqDensity / AqRho Display The density of aqueous species (solution) in the final solution. IonicStrength / I Display The molal Ionic Strength of the final solution, based on the molality (moles/mass of H2O) and charge of the individual ions. 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. Please refer to Model Theory - Calculation of Osmotic Pressure for more information. pKw Display The pKw of the final solution. RevMap.IonRxns 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 PHREEQC database chosen. Filters(Only visible if Filter is enabled) Content All species which meet the Phase and Content criteria will be displayed. Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. Content(Only visible when one of the Content Filter options is selected) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed. MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed. (The following tables display the mass/mole flow, mass/mole fraction of the individual species.)(Each table (one for each phase) has the following columns (one row for each species):) MassFlow / Qm Display Visible when StreamView = Mass. The mass flow of the species in the product stream. MassFrac / Mf Display Visible when StreamView = Mass. The mass fraction of the species in the product stream. PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The mass fraction of the species in the displayed phase. MoleFlow / QMl Display Visible when StreamView = Mole. The mole flow of the species in the product stream. MoleFrac / Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the product stream. PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the displayed phase. ActivityCoeff Display Only shown for liquid/aqueous species. The activity coefficient of the species. SatIdx Display Only shown for solid species. The saturation index of the species. SatIdx.Eff Display Only shown for solid species. Fugacity Display Only shown for gaseous species. The fugacity of the species. Fugacity.Eff Display Only shown for gaseous species.

### Diff tab page

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

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Stream Properties Summary Diff... Temperature / T Display The Temperature difference between the feed and product solutions. Pressure / P Display The Pressure difference between the feed and product solutions. MassFlow / Qm Display The Mass Flow difference between the feed and product solutions. [email protected] Display The Enthalpy difference between the feed and product solutions per unit mass. This is calculated by PHREEQC. Enthalpy / [email protected] Display The Enthalpy difference between the feed and product solutions. This is calculated by PHREEQC. 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 PHREEQC database chosen. Filters(Only visible if Filter is enabled) Content All species which meet the Phase and Content criteria will be displayed. Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. Content(Only visible when one of the Content Filter options is selected) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed. MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed. (The following tables display the mass/mole flow, mass/mole fraction of the individual species.)(Each table (one for each phase) has the following columns (one row for each species):) MassFlow / Qm Display Visible when StreamView = Mass. The difference in mass flow of the species. MassFrac / Mf Display Visible when StreamView = Mass. The difference in mass fraction of the species. PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The difference in mass fraction of the species in the displayed phase. MoleFlow / QMl Display Visible when StreamView = Mole. The difference in mole flow of the species. MoleFrac / Mlf Display Visible when StreamView = Mole. The difference in mole fraction of the species. PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The difference in mole fraction of the species in the displayed phase.

### ElemBal tab page

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

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

### PhDeport tab page

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

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

### IPhDeport tab page

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

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

### ParamSweep tab page

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

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

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

### SpForPlot tab page

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

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options SpForPlot... SpeciesName The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names. SelectVisible User can select all the species which are currently visible in the access window. The ones that are visible may be limited by use of the Filter (see options below). UnselectVisible User can unselect all the species which are currently visible in the access window. The ones that are visible may be limited by use of the Filter (see options below). Filter View Filter 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 PHREEQC database chosen. Filters Display Always set to 'Content'. Content(Only visible if Filter is enabled) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. (The following tables (one per phase) display the PHREEQC species from the selected database. The user can select any number of species.)(Each table has the following column (one row per PHREEQC species):) Select Tickbox The properties (selected on the ParamSweep tab) of the selected species will be reported when the Generate function (ParamSweep tab) is used. SetAll...(displayed at the end of each phase) SelectAll User can select all the species in the relevant phase. UnselectAll User can unselect all the species in the relevant phase.

## Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

 DLL: ScdPHREEQC.dll → Units/Links → TCE PHREEQC: PHREEQC Reactor or Group: Energy Transfer → Units/Links → TCE PHREEQC: PHREEQC Reactor

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

Insert into Project

 Insert Unit → TCE PHREEQC → PHREEQC Reactor

See Insert Unit for general information on inserting units.