PHREEQC Tank

NOTE: This feature is distributed with SysCAD but is currently in BETA. Please contact us ([email protected]) if you run into any issues using this model. This page is currently under development and details may change. Use with caution - we do not guarantee compatibility between different BETA versions.

Navigation: Models ➔ TCE Models ➔ PHREEQC ➔ PHREEQC Tank

PHREEQC Overview	PHREEQC Database Utility	PHREEQC Model Configuration	PHREEQC Direct Calc	PHREEQC Side Calc	PHREEQC Reactor	PHREEQC Evaporator	PHREEQC Flash Tank	PHREEQC Reverse Osmosis	PHREEQC Solvent Extraction	PHREEQC Feeder	PHREEQC Pond (Dynamic)	PHREEQC Tank (Dynamic)

Latest SysCAD Version: 25 October 2024 - SysCAD 9.3 Build 139.36522

Related Links: PHREEQC SysCAD Project Workflow

Released as a BETA version in Build 139.36061.

General Description

The PHREEQC Tank model is used in Dynamic mode to emulate a perfectly mixed tank with surge. The model allows the user to 'call' the PHREEQC solver to determine the state of the tank content.

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

Notes

The user MUST have added and configured a PHREEQC Model Configuration unit in the SysCAD project before this unit can function.
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.

Inputs and Outputs

Label	Required / Optional	Input / Output	Number of Connections		Description
Label	Required / Optional	Input / Output	Min	Max	Description
Feed	1 Required	Input	1	10	The feed to the Tank.
Overflow	Required	Output	1	1	Tank overflow stream.
Product	Optional	Output	0	5	Outlet stream/s from the Tank.
Vent	Optional	Output	0	1	Vent Stream (Vapour Only).

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

Model Theory

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

User connects the PHREEQC Tank with SysCAD input streams,
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.
The PHREEQC Tank calls the PHREEQC algorithms to determine the status of the mixture using the converted PHREEQC "input" data.
The PHREEQC results are displayed in the "output" tab using PHREEQC species.
- If the PHREEQC Tank 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 Tank 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:

[math]\displaystyle{ \Pi=-\frac{RT}{\overline{V}}ln(a_w) }[/math]

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

WorkFlow

The suggested workflow for configuring the model is:

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 Tank model.
On the PHREEQCTank tab page, configure the model - methods, pressures, etc.
On the TCE tab page, select the correct ChemModel (to match step 1) (Note: In older builds, this selection was made on the PHREEQCTank tab page).
Select other TCE options (Bypass, CFE, etc.)
Perform an equilibrium calculation by pressing Solve in SysCAD.
The Results are displayed in the PHREEQCResults and Output tabs.
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.

PHREEQCTank tab - This first tab allows the user to set some general options including the volume of the tank.
Outlets tab - This tab allows user to configure the optional Product streams from the tank.
TCE tab - This tab allows the user to choose the corresponding PHREEQC Model Configuration unit and set other TCE options including the choice of model (Reactor or Side Calc).
VLE - Optional tab, only visible if Model = Reactor and the UseSysCADVLE/VLE.On option is enabled on the TCE tab page.
CFE - Optional tab, only visible if the UseCFE option is enabled on the TCE tab page.
Bypass - Optional tab, only visible if the WithBypass option is enabled on the TCE tab page.
RxnBypass - Optional tab, only visible if the WithBypass option is enabled on the TCE tab page.
PHREEQCResults tab - This tab displays the key results of the calculations.
Input tab - This tab displays a summary of the mapped Input stream as PHREEQC species.
Output tab - This tab displays the Output stream results including the amounts of each PHREEQC species present in the final mixture.
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.
Scaling tab - Optional tab, only visible if the ShowScaling option is enabled on the TCE tab.
ElemBal tab - This tab displays an elemental balance between the Input and Output streams.
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.
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.
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.
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.
QUnmapped - Optional tab, only visible if ShowQUnmapped is enabled on the TCE tab page.
QRxnUnmapped - Optional tab, only visible if ShowQRxnUnmapped is enabled on the TCE tab page.
QBypass - Optional tab, only visible if ShowQBypass is enabled on the TCE tab page.
QRxnBypass - Optional tab, only visible if ShowQRxnBypass is enabled on the TCE tab page.
QFeed - Optional tab, only visible if ShowQFeed is enabled on the first tab page.
Content tab - contains data on the material in the tank.
Preset tab - Optional tab, only visible if UsePreset option is enabled on the first tab page. Allows user to define the Preset composition.
QOF - Optional tab, only visible if ShowQF is enabled on the first tab page.
QOutlet - Optional tab, only visible if ShowQOutlet is enabled on the first tab page.
Info tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.
Links tab, contains a summary table for all the input and output streams.
Audit tab - contains summary information required for Mass and Energy balance. See Model Examples for enthalpy calculation Examples.

PHREEQCTank tab page

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

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Tag	Display	This name tag may be modified with the change tag option.
Condition	Display	OK if no errors/warnings, otherwise lists errors/warnings.
ConditionCount	Display	The current number of errors/warnings. If condition is OK, returns 0.
GeneralDescription / GenDesc	Display	This is an automatically generated description for the unit. If the user has entered text in the 'EqpDesc' field on the Info tab (see below), this will be displayed here. If this field is blank, then SysCAD will display the UnitType or SubClass.
Requirements
Capacity.Volume	Input	The volume of the tank. Visible in dynamic mode only.
OperatingP - NOTE: this pressure is applied to the (combined) feed, before sub-models (if any).
Method	AutoDetect	If there are any liquids AND no vapours present in the feed, outlet streams will take the highest pressure of the feeds. Else (e.g. some vapours present) outlet streams will take the lowest pressure of the feeds.
	LowestFeed	Outlet streams will take the lowest pressure of the feeds.
	HighestFeed	Outlet streams will take the highest pressure of the feeds.
	Atmospheric	Outlet streams will be at Atmospheric Pressure. The atmospheric pressure is calculated by SysCAD based on the user defined elevation (default elevation is at sea level = 101.325 kPa). The elevation can be changed on the Environment tab page of the Plant Model.
	RequiredP	Outlet streams will be at the user specified pressure.
IgnoreLowMassFlow / IgnoreLowQm	Tick Box	This option is only visible if the AutoDetect, LowestFeed or HighestFeed methods are chosen. When calculating the outlet pressure and temperature of the tank, SysCAD will ignore the low flow feed streams should this option be selected. The low flow limit is set in the field below.
LowMassFlowFrac / LowQmFrac	Input	This field is only visible if the IgnoreLowQm option is selected. This is the amount any stream contributes to the total flow. For example, if the total feed to the tank is 10 kg/s, and this field is set to 1%. Then any feed streams with less than 0.1 kg/s will be ignored in the pressure calculations.
PressureReqd / P_Reqd	Input	This field is only visible if the RequiredP method is chosen. This is user specified pressure.
Result	Calc	The actual pressure used for the sum of the feeds which will also be the outlet pressure (unless further model options change the pressure).
PresetData...
UsePreset	Tickbox	If ticked, will allow user to set temperature, level and composition of the tank at startup. The composition can be set on the Preset tab page.
Temperature / T	Input	Only visible if UsePreset has been enabled. The temperature of the contents of the tank at startup.
Pressure / P	Input	Only visible if UsePreset has been enabled. The pressure of the contents of the tank at startup.
Level	Input	Only visible if UsePreset has been enabled. The level of the tank at startup.
Options
TrackOverflow	Tickbox	If ticked, will enable warnings if material is sent to overflow stream.
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 actions, mixing with the tank content or PHREEQC calculations.
ShowQOF	Tickbox	Allows the user to view the QOF and associated tab pages, showing the properties of the overflow stream. See Material Flow Section. This will be the perfectly mixed tank contents after PHREEQC calculations.
ShowQOutlet	Tickbox	Allows the user to view the QOutlet and associated tab pages, showing the properties of the outlet stream. See Material Flow Section. This will be the perfectly mixed tank contents after PHREEQC calculations with the filter applied.
Results Summary (Tank)
Temperature / T	Calc	The current temperature of the contents of the tank.
Density / Rho	Calc	The current density of the contents of the tank.
TotalVol / Vt	Calc	The current volume of the contents of the tank.
Level / Lvl	Calc	The current level of the contents of the tank.
SolidFrac / Sf	Calc	The current fraction of solids in the contents of the tank.
TotalMass / Mt	Calc	The current mass of the contents of the tank.
InitTtlMass / InitMt	Calc	The mass of the contents of the tank at the start of the solver run.
DeltaTtlMass / DeltaMt	Calc	The total change in mass of the contents of the tank since the start of the solver run (TotalMass - InitTtlMass).
MassRateOfChange / QmAcc	Calc	The rate of accumulation of mass in the content of the tank.
MtAcc	Calc	The total change of mass over the time step.
Results Summary (Outlet Streams)
(The following group of tags are shown for each Product outlet stream connected to the Tank)
XXX Outlet Stream
XXX ...
CapControl.MassFlowReqd / QmReqd	Calc	Outlet mass flowrate required based on capacity control requirements (only relevant if downstream pipe is in push mode).
Pull.MassFlowReqd / QmReqd	Calc	Outlet mass flowrate required based on downstream pull requirements (only relevant if downstream pipe is in pull mode).
MassFlowReqd / QmReqd	Calc	Outlet mass flowrate required applied to the outlet pipe (minimum of above 2 specifications).
MassFlow / Qm	Calc	Actual outlet mass flowrate of the outlet stream.
VolFlow / Qv	Calc	Actual outlet volumetric flowrate of the outlet stream.

Outlets tab page

Notes:

All gases exit via the Gas Vent and cannot exit via normal Outlet links.
If no Gas Vent is connected, then any Gas will exit via an automatically created Gas Spill direct link.

Tag (Long/Short)	Input/ Calc	Description
(The following group of tags are shown for each Product outlet stream connected to the Tank)
XXX ...
ConnectedPipe	Display	The tag of the connected pipe.
Order	Display	The order used for determining outlet flows.
Filter	None	All liquid and solid material will be able to exit via the connected pipe.
	Block-Solids	Solids will be not be allowed to exit via the connected pipe.
	Block-Liquids	Liquids will be not be allowed to exit via the connected pipe.
	Composition	Allows the user to specify the solid, liquid and vapour fractions.
	Individual Phase	Allows the user to specify an individual phase to draw from the tank.
Composition.SolidFrac / Sf	Input	Only visible if Filter = Composition. The required solid fraction of the stream.
Composition.LiquidFrac / Lf	Input	Only visible if Filter = Composition. The required liquid fraction of the stream.
Composition.VapourFrac / Vf	Input	Only visible if Filter = Composition. The required vapour fraction of the stream.
IPhase / IPh	Input	Only visible if Filter = Individual Phase. The required individual phase of the stream.
HeightFrac	Input	The connection height of the pipe on the tank, expressed as a percentage or fraction of the tank height. Material will not flow out of the pipe unless the level in the tank reaches the height of the pipe. Notes If multiple pipes are connected at the same height, then depending on capacities, the behaviour for calculation of flows for each pipe (and spill) may be undefined. It is recommended to have each outlet pipe at a different level. (For example, when 2 outlet pipes have them at 99.8% and 99.9%.) The IO connections are sorted in the order of connection height. Therefore, if you make a change to the IO connection height, please double check the IO "Link name" before configuring the IO, as the IO display order may have changed.
XXX ...
Outlet XXX
(These Output connection tags are also available on the Pipe access window. Any changes made here will be updated on the pipe access window and vice-versa.)
CapacityControl	Off	The maximum mass flow through the outlet will be set to unlimited amount (uncontrolled).
	ByMassFlow	The user can specify the maximum mass flow through the outlet.
	ByVolumeFlow	The user can specify the maximum volumetric flow through the outlet.
Qm.ReqdCapacity / Capacity	Input	Visible with the ByMassFlow method. The required pipe Capacity in mass flow.
Qm.MinCapacity / MinCap	Input	Visible with the ByMassFlow method. The minimum user specified flow capacity by mass.
Qm.MaxCapacity / MaxCap	Input	Visible with the ByMassFlow method. The maximum user specified flow capacity by mass. Enter * for unlimited flow.
Qv.ReqdCapacity / Capacity	Input	Visible with the ByVolumeFlow method. The required pipe Capacity in volumetric flow.
Qv.MinCapacity / MinCap	Input	Visible with the ByVolumeFlow method. The minimum user specified flow capacity by volume.
Qv.MaxCapacity / MaxCap	Input	Visible with the ByVolumeFlow method. The maximum user specified flow capacity by volume. Enter * for unlimited flow.
MeasRho	Display	The stream density used when converting between mass and volume flows.
OverCapacity	Spill	If more material enters the pipe then the Maximum Capacity value, then the excess material will be 'spilled' and sent to the Spills area.
OverCapacity	Accept	If more material enters the pipe then the Maximum Capacity value, then the pipe must accept the excess material.
BatchMethod	None	The Batch functionality is not enabled.
	Total Mass	The Batch functionality is enabled and the required batch size is defined in terms of Mass flow. Further fields will become visible if this option is selected allowing the user to set the required batch mass.
	Total Volume	The Batch functionality is enabled and the required batch size is defined in terms of Volume flow. Further fields will become visible if this option is selected allowing the user to set the required batch volume.
The following fields will be visible if Total Mass is selected as the Batch method.
M.BatchAddition	Input	The Mass of the required Batch. This amount of material will be allowed to flow out of the pipe at the rate specified in Qm.Capacity or Qv.Capacity. When this value is set the amount of material will be added to the amount of material already in M.BatchRemaining (the field below), and then this field will revert to 0.
M.BatchRemaining	Calc / Input	The Mass of material currently in a Batch, i.e. the amount of material in a Batch that still has to flow through the pipe. Normally this value is initialised at the start of a run and then it is calculated by SysCAD from the amount required in M.BatchAddition and the amount already delivered by the batch. However, the user may set this value and hence override the calculated Batch amount at any stage. If the users sets this as Undefined (or '*') this is equivalent to any infinite Batch and therefore the flow through the pipe will not be restricted.
M.BatchTotal	Display	The Total Mass that has flowed through the pipe using the Batch addition method.
The following fields will be visible if Total Volume is selected as the Batch method.
V.BatchAddition	Input	The Volume of the required Batch. This amount of material will be allowed to flow out of the pipe at the rate specified in Qm.Capacity or Qv.Capacity. When this value is set the amount of material will be added to the amount of material already in V.BatchRemaining (the field below), and then this field will revert to 0.
V.BatchRemaining	Calc / Input	The Volume of material currently in a Batch, i.e. the amount of material in a Batch that still has to flow through the pipe. Normally this value is initialised at the start of a run and then it is calculated by SysCAD from the amount required in V.BatchAddition and the amount already delivered by the batch. However, the user may set this value and hence override the calculated Batch amount at any stage. If the users sets this as Undefined (or '*') this is equivalent to any infinite Batch and therefore the flow through the pipe will not be restricted.
V.BatchTotal	Display	The Total Volume that has flowed through the pipe using the Batch addition method.
The following fields will be visible if Total Mass or Total Volume is selected as the Batch method.
BatchState	None	No Batch mode has been set.
	Inactive	A Batch method has been selected, but the Batch is undefined.
	Busy	A Batch method has been selected, there is material remaining in the Batch, and hence there is flow in the pipe due to the Batch.
	Stop Flow	A Batch method has been selected, there is NO material remaining in the Batch, and hence there is no flow in the pipe, i.e. the Batch will prevent any flow in the pipe.
BatchClearOnEmpty	Tickbox	If enabled, any remaining batch amount will be cleared on Empty action command.
BatchUsePreset	Tickbox	This enables the use of Preset for the Batch amount.
M or V.BatchUsePreset	Input	The Mass or Volume of the Batch when the model is Preset. Refer to Actions Commands - Preset for more information.

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.
FwdSpMap.UnmappedAction	Bypass	Any unmapped SysCAD species will be bypassed, i.e. 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	Only visible if Model = Reactor. Allows user to switch on SysCAD VLE calculations. If ticked, then VLE tab will appear.
VLEModel	Display	Displays the VLE model used.
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	Only available if Model = Reactor. The target variable is the Enthalpy of 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.
Select independent variable to adjust to achieve target (The following section is only displayed if OpMode ≠ Temperature or FeedT)
AdjustVar...
Method	AdjustT	The chosen independent variable for adjustment is Temperature.
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.
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.
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.
ShowScaling	Tickbox	Available from Build 139.34985. Allows the user to view the Scaling tab page.
PhaseElemDeportment	Tickbox	If this is ticked, then the PhDeport tab page will appear. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
IPhaseElemDeportment	Tickbox	If this is ticked, then the IPhDeport tab page will appear. This shows how the elements move between phases due to the 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, i.e. cannot react to form other species/ions. The presence of the inert fraction is still taken into account when calculating stream properties. This is only available as an input for molecular species (not ions).

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.
BypassMode	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 PHRREQC model you are using.
ShowUnmappedSpecies	Tickbox	If ticked, all the unmapped species will be displayed in a list immediately under this field.
BypassSpCount	Calc	The number of species to be bypassed.
PhaseBypass... (only displayed if BypassMode = Phases)
PhaseBypass.Solid.MF	Input	Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD solid species. A non-zero value will allow some or all (100%) of the SysCAD solid species to bypass the thermodynamic engine calculations.
PhaseBypass.Liquid.MF	Input	Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD liquid species. A non-zero value will allow some or all (100%) of the SysCAD liquid species to bypass the thermodynamic engine calculations.
PhaseBypass.Vapour.MF	Input	Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD vapour species. A non-zero value will allow some or all (100%) of the SysCAD vapour species to bypass the thermodynamic engine calculations.
The remaining fields are only displayed if BypassMode = Species)
On		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 PHRREQC 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.
BypassMode	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.
BypassSpCount	Calc	The number of species to be bypassed.
PhaseBypass... (only displayed if BypassMode = Phases)
PhaseBypass.Solid.MF	Input	Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD solid species. A non-zero value will allow some or all (100%) of the SysCAD solid species to bypass the thermodynamic engine calculations.
PhaseBypass.Liquid.MF	Input	Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD liquid species. A non-zero value will allow some or all (100%) of the SysCAD liquid species to bypass the thermodynamic engine calculations.
PhaseBypass.Vapour.MF	Input	Only displayed if BypassMode = Phases. The user specified Bypass fraction for all SysCAD vapour species. A non-zero value will allow some or all (100%) of the SysCAD vapour species to bypass the thermodynamic engine calculations.
The remaining fields are only displayed if BypassMode = Species)
On		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

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
PHREEQC Calculation Results Summary
Feed Mass Summary
Bypass.Mass / M	Display	The mass of material in the feed which bypasses the calculation due to user selection of bypass species. Use ShowQBypass to view full stream.
Unmapped.Mass / M	Display	The mass of material in the feed which is not forward mapped to a species and therefore bypasses the calculation. Use ShowQUnmapped to view full stream.
PHREEQC.Feed.Mass / M	Display	The mass of material in the feed to the PHREEQC calculation.
TotalFeed.Mass / M	Display	The total feed mass to the PHREEQC model block. Sum of bypasses and feed to PHREEQC calculation.
Product Mass Summary
PHREEQC.Prod.Mass / M	Display	The mass flow of material in the product of the PHREEQC calculation. Same value as tag Prod.Qm.
RxnBypass.Mass / M	Display
RxnUnmapped.Mass / M	Display	The mass of material in the product which is not reverse mapped to SysCAD species.
TotalProd.Mass / M	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.
Content Properties Summary
Prod...
Temperature / T	Display	The Temperature of the final solution.
Pressure / P	Display	The Pressure of the final solution.
Mass / M	Display	The Mass of the final solution.
Hf@T	Display	The Enthalpy of the final solution per unit mass.
Enthalpy / totHf@T	Display	The Enthalpy of the final solution.
AqDensity / AqRho	Display	The density of aqueous species (solution) in the final solution.
Density / Rho	Display	The density of 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.
ORP	Display	Available from Build 139.33865. The oxidation reduction potential (ORP) of the final solution referenced to the standard hydrogen electrode (SHE). This is also known as [math]\displaystyle{ E_h }[/math].
pKw	Display	The pKw of the final solution.
PHREEQCInput		When this button is pressed the Product information will be copied to the clipboard.
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 Content Summary
(The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)):
Mass / M	Display	The mass of the relevant phase in the feed.
MassFrac / Mf	Display	The mass fraction of the relevant phase in the feed.
Moles / Ml	Display	The moles of the relevant phase in the feed.
MoleFrac / Mlf	Display	The mole fraction of the relevant phase in the feed.
Prod...
Prod Phase Content Summary
(The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)):
Mass / M	Display	The mass of the relevant phase in the final solution.
MassFrac / Mf	Display	The mass fraction of the relevant phase in the final solution.
Moles / Ml	Display	The moles 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
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.
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.
Copy Reverse Mapping Reactions to Clipboard
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.
Calculation Summary
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
Content 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.
Mass / M	Display	The Mass of the feed solution.
Hf@T	Display	The Enthalpy of the feed solution per unit mass. This is calculated by PHREEQC.
Enthalpy / totHf@T	Display	The Enthalpy of the feed solution. This is calculated by PHREEQC.
PHREEQCInput		When this button is pressed the Feed information will be copied to the clipboard.
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.
(The following tables display the mass/moles, mass/mole fraction of the individual species.) (Each table (one for each phase) has the following columns (one row for each species):)
Mass / M	Display	Visible when StreamView = Mass. The mass 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.
Moles / Ml	Display	Visible when StreamView = Mole. The moles 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
Content 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.
Mass / M	Display	The Mass of the product solution.
Hf@T	Display	The Enthalpy of the product solution per unit mass. This is calculated by PHREEQC.
Enthalpy / totHf@T	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.
PHREEQCInput		When this button is pressed the Product information will be copied to the clipboard.
Copy Reverse Mapping Reactions to Clipboard
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.
(The following tables display the mass/moles, mass/mole fraction of the individual species.) (Each table (one for each phase) has the following columns (one row for each species):)
Mass / M	Display	Visible when StreamView = Mass. The mass 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.
Moles / Ml	Display	Visible when StreamView = Mole. The moles 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 contents.

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Content 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.
Mass / M	Display	The Mass difference between the feed and product solutions.
Hf@T	Display	The Enthalpy difference between the feed and product solutions per unit mass. This is calculated by PHREEQC.
Enthalpy / totHf@T	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.
(The following tables display the mass/moles, mass/mole fraction of the individual species.) (Each table (one for each phase) has the following columns (one row for each species):)
Mass / M	Display	Visible when StreamView = Mass. The difference in mass 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.
Moles / Ml	Display	Visible when StreamView = Mole. The difference in moles of the species.
MoleFrac / Mlf	Display	Visible when StreamView = Mole. The difference in mole fraction of the species.
PhaseMoleFrac / IPh:Mlf	Display	Visible when StreamView = Mole. The difference in mole fraction of the species in the displayed phase.

Scaling tab page

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

Tag (Long/Short)	Input / Calc	Description/Calculated Variables / Options
Scaling ...
SpeciesName		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.
Stream		Copy list of solids species and their Saturation Index to the clipboard, for pasting into external programs such as Excel.
Filter View
Filter		This button will enable or disable the species filter options.
Phases (Only visible if Filter is enabled)	Display	Always set to 'Solids'.
Filters (Only visible if Filter is enabled)	Display	Always set to 'Content'.
Content (Only visible if Filter is enabled)	All	No filtering of species based on element or name.
	Contains Any Element	This will display all species that contain any of the elements entered in their elemental definition.
	Contains All Elements	This will display only species that contain ALL of the elements entered in their elemental definition.
	Starts with ...	This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection.
	Contains any ...	This will display species that contain the text entered in the currently displayed short or long species tag.
	Contains All ...	This will display species that contain ALL the separate text entered in the currently displayed short or long species tag.
Select	Input	Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples.
(The following table displays the solid* PHREEQC species from the selected database. The table has the following columns (one row per PHREEQC species.)*
SatIdx	Display	The saturation index of the solid species relative to its equilibrium solubility.
SatIdx.Eff	Display	The saturation index of the solid species adjusted for user specified Saturation Index as defined in the PHREEQC Model Configuration.

Solid.MaxSI	Display	The maximum saturation index of any of the PHREEQC solid species.
Solid.MaxSI_Sp	Display	The PHREEQC solid species which has the maximum saturation index.
Solid.MaxSIEff	Display	The maximum effective saturation index of any of the PHREEQC solid species.
Solid.MaxSIEff_Sp	Display	The PHREEQC solid species which has the maximum effective saturation index.

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. The value of Tol.Rel shown/specified here is used in all PHREEQC unit models which reference the same PHREEQC Model Configuration unit model.
Tol.Abs	Input	The absolute tolerance for Element Balance (Input - Output). If the absolute error is > Tol.Abs then an error is generated. The value of Tol.Abs shown/specified here is used in all PHREEQC unit models which reference the same PHREEQC Model Configuration unit model.
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):
MassIn / M.In	Display	Visible when ElementBalanceView = Mass. The mass of the element in the PHREEQC Input.
MassOut / M.Out	Display	Visible when ElementBalanceView = Mass. The mass of the element in the PHREEQC Output. The QRxnBypass stream is also included in this total. This can be viewed by clickingShowQRxnBypass.
AbsErr / M.Err	Display	Visible when ElementBalanceView = Mass. The difference in mass of the element between the PHREEQC Output and Input.
MolesIn / Ml.In	Display	Visible when ElementBalanceView = Mole. The moles of the element in the PHREEQC Input.
MolesOut / Ml.Out	Display	Visible when ElementBalanceView = Mole. The moles of the element in the PHREEQC Output.
AbsErr / Ml.Err	Display	Visible when ElementBalanceView = Mole. The difference in moles of the element between the PHREEQC Output and Input.
RelErr	Display	The relative difference in amount of the element between the PHREEQC Output and Input, relative to the Input.
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):
MassIn / M.In	Display	Visible when ElementBalanceView = Mass. The mass of the element in the SysCAD Input.
MassOut / M.Out	Display	Visible when ElementBalanceView = Mass. The mass of the element in the SysCAD Output. The QRxnBypass stream is also included in this total. This can be viewed by clickingShowQRxnBypass.
AbsErr / M.Err	Display	Visible when ElementBalanceView = Mass. The difference in mass of the element between the SysCAD Output and Input.
MolesIn / Ml.In	Display	Visible when ElementBalanceView = Mole. The moles of the element in the SysCAD Input.
MolesOut / Ml.Out	Display	Visible when ElementBalanceView = Mole. The moles of the element in the SysCAD Output.
AbsErr / Ml.Err	Display	Visible when ElementBalanceView = Mole. The difference in moles of the element between the SysCAD Output and Input.
RelErr	Display	The relative difference in amount of the element between the SysCAD Output and Input, relative to the Input.

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/moles, and absolute and relative changes of the individual elements.) The table has the following columns (one row for each element):
MassIn / M.In	Display	Visible when ElementBalanceView = Mass. The mass of the element in the liquid phase of the Input.
MassOut / M.Out	Display	Visible when ElementBalanceView = Mass. The mass of the element in the liquid phase of the Output.
Change / M.Chng	Display	Visible when ElementBalanceView = Mass. The change in mass of the element between the liquid phase of the Output and Input.
MolesIn / Ml.In	Display	Visible when ElementBalanceView = Mole. The moles of the element in the liquid phase of the Input.
MolesOut / Ml.Out	Display	Visible when ElementBalanceView = Mole. The moles of the element in the liquid phase of the Output.
Change / Ml.Chng	Display	Visible when ElementBalanceView = Mole. The difference in moles of the element between the liquid phase of the Output and Input.
RelChange	Display	The relative change in the amount of the element between the liquid phase of the Output and Input, relative to the Input.
PHREEQC.Solid...
PHREEQC Deportment
(The following table displays the mass/moles, and absolute and relative changes of the individual elements.) The table has the following columns (one row for each element):
MassIn / M.In	Display	Visible when ElementBalanceView = Mass. The mass of the element in the solid phase of the Input.
MassOut / M.Out	Display	Visible when ElementBalanceView = Mass. The mass of the element in the solid phase of the Output.
Change / M.Chng	Display	Visible when ElementBalanceView = Mass. The change in mass of the element between the solid phase of the Output and Input.
MolesIn / Ml.In	Display	Visible when ElementBalanceView = Mole. The moles of the element in the solid phase of the Input.
MolesOut / Ml.Out	Display	Visible when ElementBalanceView = Mole. The moles of the element in the solid phase of the Output.
Change / Ml.Chng	Display	Visible when ElementBalanceView = Mole. The difference in moles of the element between the solid phase of the Output and Input.
RelChange	Display	The relative change in the amount of the element between the solid phase of the Output and Input, relative to the Input.
PHREEQC.Gas...
PHREEQC Deportment
(The following table displays the mass/moles, and absolute and relative changes of the individual elements.) The table has the following columns (one row for each element):
MassIn / M.In	Display	Visible when ElementBalanceView = Mass. The mass of the element in the gas phase of the Input.
MassOut / M.Out	Display	Visible when ElementBalanceView = Mass. The mass of the element in the gas phase of the Output.
Change / M.Chng	Display	Visible when ElementBalanceView = Mass. The change in mass of the element between the gas phase of the Output and Input.
MolesIn / Ml.In	Display	Visible when ElementBalanceView = Mole. The moles of the element in the gas phase of the Input.
MolesOut / Ml.Out	Display	Visible when ElementBalanceView = Mole. The moles of the element in the gas phase of the Output.
Change / Ml.Chng	Display	Visible when ElementBalanceView = Mole. The difference in moles of the element between the gas phase of the Output and Input.
RelChange	Display	The relative change in the amount of the element between the gas phase of the Output and Input, relative to the Input.

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 PHASE>...
PHREEQC Deportment
(The following table displays the mass/moles, and absolute and relative changes of the individual elements.) The table has the following columns (one row for each element):
MassIn / M.In	Display	Visible when ElementBalanceView = Mass. The mass of the element in the selected PHREEQC phase of the Input.
MassOut / M.Out	Display	Visible when ElementBalanceView = Mass. The mass of the element in the selected PHREEQC phase of the Output.
Change / M.Chng	Display	Visible when ElementBalanceView = Mass. The change in mass of the element between the selected PHREEQC phase of the Output and Input.
MolesIn / Ml.In	Display	Visible when ElementBalanceView = Mole. The moles of the element in the selected PHREEQC phase of the Input.
MolesOut / Ml.Out	Display	Visible when ElementBalanceView = Mole. The moles of the element in the selected PHREEQC phase of the Output.
Change / Ml.Chng	Display	Visible when ElementBalanceView = Mole. The difference in moles of the element between the selected PHREEQC phase of the Output and Input.
RelChange	Display	The relative change in the amount of the element between the selected PHREEQC phase of the Output and Input, relative to the Input.

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.
Method	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.
Prod.T	Input	The required temperature of the product stream.
Prod.P	Input	The required pressure of the product stream.
StepSize	Input	The step size between each data point. If the user changes this value, then SysCAD will automatically adjust DataPoints (Below). (=(Max-Min)/(DataPoints-1))
DataPoints	Input	The number of calculations to perform/rows of data to generate. If the user changes this value, then SysCAD will automatically adjust StepSize (Above). (=(Max-Min)/StepSize + 1)
IndVarRanges		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.

Preset tab page

The Preset page contains a Copy to Clipboard button which copies the current temperature, pressure and composition of the Preset to the clipboard for pasting into external programs such as Excel.

This page is used to set the required composition of the Pond when it is Preset. This is identical in functionality to the DSp page used in Feeders.

Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

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

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

Insert into Project

Insert Unit

→

TCE PHREEQC

→

Dynamic

→

PHREEQC Reactor Tank

See Insert Unit for general information on inserting units.

Example Projects

Dynamic PHREEQC Ion Exchange Column Example

PHREEQC Tank

Contents

General Description

Inputs and Outputs