SysCAD Documentation - User contributions [en]

File:Validation pr.png

2026-06-03T17:14:25Z

Kevin.Heppner:

File:Validation nd.png

2026-06-03T17:14:00Z

Kevin.Heppner:

File:Pr dynamics.png

2026-06-03T15:02:17Z

Kevin.Heppner:

File:Nd dynamics.png

2026-06-03T15:01:58Z

Kevin.Heppner:

File:Pr aqueous.png

2026-06-02T12:40:27Z

Kevin.Heppner:

File:Pr organic.png

2026-06-02T12:40:03Z

Kevin.Heppner:

File:Nd aqueous.png

2026-06-02T12:39:41Z

Kevin.Heppner:

File:Nd organic.png

2026-06-02T12:39:20Z

Kevin.Heppner:

File:Dynamic REE SX Flowsheet.png

2026-06-02T12:37:26Z

Kevin.Heppner:

Template:TCE Tab Page

2026-05-27T15:21:30Z

Kevin.Heppner: Undo revision 84633 by Kevin.Heppner (talk)

{| border="1" cellpadding="5" cellspacing="0"
| '''Tag (Long/Short)''' || '''Input / Calc''' || '''Description/Calculated Variables / Options'''
|-
| colspan="3" font style="background: #ebebeb" | ''{{#switch: {{{TCE}}}|
PHREEQC=This program contains PHREEQC Copyright U.S. Geological Survey (USGS)|
AQSol=This program contains AQSol Copyright Aqueous Solutions Aps, Denmark|
ChemApp= This program contains ChemApp Copyright GTT-Technologies, Germany|
OLI= This program contains OLI Engine Copyright OLI Systems, USA|
}}''
|-
{{TPS Select Chemistry Model|TPS={{{TCE}}}}}
|-
| colspan="3" font style="background: #ebebeb"| '''''Select actions if species unmapped'''''
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
|
<td rowspan=2> FwdSpMap.UnmappedAction <td> Stop Solver <td> Any unmapped SysCAD species will cause the solver to stop, user will need to fix the species mapping before solving again.
<tr>
<td> Bypass <td> Any unmapped SysCAD species will be bypassed, i.e. will not be present in the {{{TCE}}} input
<tr>
}}
{{#ifeq: {{{UnitOp}}}|SideCalc|
<td colspan=3 font style="background: #ebebeb">The following fields are only visible if '''Model''' = ''Reactor''
<tr>
|
}}
| rowspan=3|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.
|-
|Rowspan=3|ActionOnError||Continue|| The model will continue solving if the {{{TCE}}} calculation fails.
|-
||Pause||The model will pause solving if the {{{TCE}}} calculation fails.
|-
||Stop||The model will stop solving if the {{{TCE}}} calculation fails.
|-
<td>UseLastResultOnFail<td> Tickbox <td> {{Available139|37030}} If this option is selected, when the {{{TCE}}} calculation fails to yield a valid result in the current iteration, it will use the last valid result. This may result in an elemental imbalance for that iteration, as the last good solution may not have the same input elemental mass as the current feed. If not selected, or if no previous valid result exists, the reactor is treated as inactive, and the feed stream is passed unchanged to the product stream. For {{{TCE}}} models connected with recycle (tear) streams, leaving this option unselected may improve the convergence of the tear solver in certain cases.

<tr>
| colspan="3" font style="background: #ebebeb"| '''''Requirements'''''
|-
{{#ifeq: {{{UnitOp}}}|SideCalc|
<td rowspan="3" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Side Calc <td> The results from the {{{TCE}}} calculation will be displayed but will not be applied to the output stream (input composition = output composition).
<tr>
<td> Reactor <td> The results from the {{{TCE}}} calculation will be applied to the QProd stream of the side calculation via reverse mapping. The results are for display only and can be viewed by selecting '''ShowQProd''' on the [[{{{TCE}}}_Side_Calc_Model#{{{TCE}}}SideCalc_tab_page|{{{TCE}}}SideCalc Tab Page]].
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Feeder|
<td rowspan="2" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Feeder <td> The results from the {{{TCE}}} calculation will be displayed and applied.
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Reactor|
<td rowspan="3" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Side Calc <td> The results from the {{{TCE}}} calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the [[{{{TCE}}} Side Calc Model]].
<tr>
<td> Reactor <td> The results from the {{{TCE}}} calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream.
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Tank|
<td rowspan="3" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Side Calc <td> The results from the {{{TCE}}} calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the [[{{{TCE}}} Side Calc Model]].
<tr>
<td> Reactor <td> The results from the {{{TCE}}} calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream.
<tr>|
}}

{{#ifeq: {{{UnitOp}}}|Feeder
|
{{#ifeq: {{{TCE}}}| OLI
|<td>EquilibrateSolidFeedStreams<td> Tickbox <td> This applies to feed streams containing 100% solids only. Allows user to select whether or not to calculate equilibrium for each individual feed streams which are 100% solids. If ticked, then the equilibrium composition and enthalpy of each 100% solids feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
|
}}
}}
{{#ifeq: {{{UnitOp}}}|Reactor
|
{{#ifeq: {{{TCE}}}| OLI
|<td>EquilibrateFeedStreams<td> Tickbox <td> Allows user to select whether or not to calculate equilibrium for each individual feed stream. If ticked, then the equilibrium composition and enthalpy of each feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
<td>EquilibrateSolidFeedStreams<td> Tickbox <td> This applies to feed streams containing 100% solids only. Allows user to select whether or not to calculate equilibrium for each individual feed streams which are 100% solids. If ticked, then the equilibrium composition and enthalpy of each 100% solids feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
|
}}
}}
{{#ifeq: {{{UnitOp}}}|SideCalc
|
{{#ifeq: {{{TCE}}}| OLI
|<td>EquilibrateFeedStreams<td> Tickbox <td> Allows user to select whether or not to calculate equilibrium for each individual feed stream. If ticked, then the equilibrium composition and enthalpy of each feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
<td>EquilibrateSolidFeedStreams<td> Tickbox <td> This applies to feed streams containing 100% solids only. Allows user to select whether or not to calculate equilibrium for each individual feed streams which are 100% solids. If ticked, then the equilibrium composition and enthalpy of each 100% solids feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
|
}}
}}
{{#ifeq: {{{IncludeVLE}}}|Yes|
<td>UseSysCADVLE / VLE.On<td> Tickbox <td> Only visible if '''Model''' = ''Reactor''. Allows user to switch on SysCAD VLE calculations. If ticked, then [[VLE]] tab will appear.
<tr>|
}}
| VLEModel || font style="background: #ebebeb"| Display || Displays the VLE model used.
|-
| UseBPECalcFromTCE|| font style="background: #ebebeb"| Tickbox || {{Available140}} If this is ticked, the TCE calculation is used to calculate BPE (via water activity). Only visible if VLEModel == SysCAD.
|-
{{#ifeq: {{{IncludeCFE}}}| Yes|
<td> UseCFE <td> Tickbox <td> If this is ticked, then the [[#CFE tab page|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.
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Feeder|
|
<td> WithBypass <td> Tickbox <td> If this is ticked, then the [[#Bypass tab page|Bypass]] tab page will appear.
<tr>
}}
| colspan="3" font style="background: #ebebeb"| '''''Select dependent variable and target value'''''
|-
| colspan="3" font style="background: #ebebeb"| '''OpMode...'''
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC DirectCalc OpMode}}|
AQSol={{AQSol DirectCalc OpMode}}|
ChemApp={{ChemApp DirectCalc OpMode}}|
OLI={{OLI DirectCalc OpMode}}|
}}
|
}}
{{#ifeq: {{{UnitOp}}}|Tank|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC OpMode|ShortOpMode=Yes}}|
AQSol={{AQSol OpMode|ShortOpMode=Yes}}|
ChemApp={{ChemApp OpMode|ShortOpMode=Yes}}|
OLI={{OLI OpMode}}|ShortOpMode=Yes
}}
|
}}
{{#ifeq: {{{UnitOp}}}|SideCalc|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC OpMode}}|
AQSol={{AQSol OpMode}}|
ChemApp={{ChemApp OpMode}}|
OLI={{OLI OpMode}}|
}}
|
}}
{{#ifeq: {{{UnitOp}}}|Reactor|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC OpMode}}|
AQSol={{AQSol OpMode}}|
ChemApp={{ChemApp OpMode}}|
OLI={{OLI OpMode}}|
}}
|
}}
{{#ifeq: {{{UnitOp}}}|Tank|
{{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No|AdjustT_Only=Yes}}|
|
{{#switch: {{{TCE}}}|
PHREEQC={{Common TPS Data - Detailed option with duty enabled|TPS={{{TCE}}}|AtTandP=No}}|
AQSol={{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No}}|
ChemApp={{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No}}|
OLI={{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No}}|
}}
}}
|-
| colspan="3" font style="background: #ebebeb"| '''''Target calculation details''''' (only displayed if '''OpMode''' ≠ ''Temperature'' or ''FeedT'')
|-
| colspan="3" font style="background: #ebebeb"| TargCalc...
|-
| UseRelaxation || Tickbox ||
|-
| RelaxationFactor || Input || The RelaxationFactor, used when UseRelaxation is ticked. Values limits: 0.001 < RelaxationFactor < 5.
|-
| Settings || [[Image:TargSolv Reset Button.png]] || If the user clicks on this button, the all the target solver settings will be reset to their default values.
|-
{{#ifeq: {{{UnitOp}}}|Tank|
|
<td> SpMoleFlow / QMl <td font style="background: #ebebeb"> Display <td> Only shown if '''AdjustVar.Method''' = ''AdjustQMl''. The actual mole flow used of the adjusted species.
<tr>
<td> SpMoleFlow / Qm <td font style="background: #ebebeb"> Display <td> Only shown if '''AdjustVar.Method''' = ''AdjustQMl''. The actual mass flow used of the adjusted species.
<tr>
}}


{{#ifeq: {{{TCE}}}| OLI|
<td colspan="3" font style="background: #ebebeb">   
<tr>

<td> CalcElectricalConductivity<td> Tickbox <td> Whether to calculate electrical conductivity.
<tr>
<td> CalcTransportProps<td> Tickbox <td> Whether to calculate thermal conductivity and surface tension.
<tr>
<td> CalcViscosity<td> Tickbox <td> Whether to calculate viscosity.
<tr>
<td> CalcHeatCapacity<td> Tickbox <td> Whether to calculate heat capacity.
<tr>
|}}
{{#ifeq: {{{UnitOp}}}|Feeder|
|
{{Common TPS Data - Environmental Heat Transfer 139|TPS={{{TCE}}}}}
}}
| colspan="3" font style="background: #ebebeb" |'''''Options'''''
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
|
<td> ShowQUnmapped <td> Tickbox <td> 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 {{{TCE}}} species, and therefore are not taken into account in the {{{TCE}}} calculation.
<tr>
<td> ShowQRxnUnmapped <td> Tickbox <td> Allows the user to view the QRExnUnmapped and associated tab pages. See [[Material Flow Section]].
<tr>
<td> ShowQBypass <td> Tickbox <td> 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 {{{TCE}}} calculation.
<tr>
<td> ShowQRxnBypass <td> Tickbox <td> Only visible when ''WithBypass'' is ticked. Allows the user to view the QRxnBypass and associated tab pages. See [[Material Flow Section]].
<tr>
}}
|-
| ShowRxnDiff || Tickbox || Allows the user to view the [[#Diff tab page|Diff]] tab page. This shows the difference between the mapped input stream seen by {{{TCE}}} and the {{{TCE}}} calculation results.
|-
{{#ifeq: {{{TCE}}}|ChemApp|
|<td>ShowScaling <td> Tickbox <td> {{Available139|34985}} Allows the user to view the [[#Scaling tab page|Scaling]] tab page.
<tr>
}}
|-
| PhaseElemDeportment|| Tickbox || If this is ticked, then the [[#PhDeport tab page|PhDeport]] tab page will appear. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
|-
<td> IPhaseElemDeportment<td> Tickbox <td> If this is ticked, then the [[#IPhDeport tab page|IPhDeport]] tab page will appear. This shows how the elements move between phases due to the {{{TCE}}} calculation results.
<tr>
| 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 [[#Plotter tab page|Plotter ]] tab page will appear.
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
|
{{#switch: {{{TCE}}}|

<tr>|

<tr>|
ChemApp=<td> DebugMode <td> Tickbox <td> Allows the user to using the debug mode of ChemApp. When this mode is enabled, a log file will be written to showing the stream inputs seen by ChemApp and calculation results generated by ChemApp. All results in log file are in a per second time basis, i.e. kJ = kW, MJ = MW, etc.
<tr>
<td> DebugErrorFile<td> [[Image:OpenFileButton.png]]<td> Only visible when ''DebugMode'' is ticked. Opens the error debug file that was just written to by the unit operation.
<tr>
<td> DebugMessageFile<td> [[Image:OpenFileButton.png]] <td> Only visible when ''DebugMode'' is ticked. Opens the message debug file that was just written to by the unit operation.
<tr>|
OLI=<td> ShowAppSp<td> Tickbox <td> If this is ticked then the [[#AppSp tab page|AppSp]] tab page will appear.
<tr>
}}
}}
|}

Template:TCE Tab Page

2026-05-27T15:20:38Z

Kevin.Heppner:

{| border="1" cellpadding="5" cellspacing="0"
| '''Tag (Long/Short)''' || '''Input / Calc''' || '''Description/Calculated Variables / Options'''
|-
| colspan="3" font style="background: #ebebeb" | ''{{#switch: {{{TCE}}}|
PHREEQC=This program contains PHREEQC Copyright U.S. Geological Survey (USGS)|
AQSol=This program contains AQSol Copyright Aqueous Solutions Aps, Denmark|
ChemApp= This program contains ChemApp Copyright GTT-Technologies, Germany|
OLI= This program contains OLI Engine Copyright OLI Systems, USA|
}}''
|-
{{TPS Select Chemistry Model|TPS={{{TCE}}}}}
|-
| colspan="3" font style="background: #ebebeb"| '''''Select actions if species unmapped'''''
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
|
<td rowspan=2> FwdSpMap.UnmappedAction <td> Stop Solver <td> Any unmapped SysCAD species will cause the solver to stop, user will need to fix the species mapping before solving again.
<tr>
<td> Bypass <td> Any unmapped SysCAD species will be bypassed, i.e. will not be present in the {{{TCE}}} input
<tr>
}}
{{#ifeq: {{{UnitOp}}}|SideCalc|
<td colspan=3 font style="background: #ebebeb">The following fields are only visible if '''Model''' = ''Reactor''
<tr>
|
}}
| rowspan=3|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.
|-
|Rowspan=3|ActionOnError||Continue|| The model will continue solving if the {{{TCE}}} calculation fails.
|-
||Pause||The model will pause solving if the {{{TCE}}} calculation fails.
|-
||Stop||The model will stop solving if the {{{TCE}}} calculation fails.
|-
<td>UseLastResultOnFail<td> Tickbox <td> {{Available139|37030}} If this option is selected, when the {{{TCE}}} calculation fails to yield a valid result in the current iteration, it will use the last valid result. This may result in an elemental imbalance for that iteration, as the last good solution may not have the same input elemental mass as the current feed. If not selected, or if no previous valid result exists, the reactor is treated as inactive, and the feed stream is passed unchanged to the product stream. For {{{TCE}}} models connected with recycle (tear) streams, leaving this option unselected may improve the convergence of the tear solver in certain cases.

<tr>
| colspan="3" font style="background: #ebebeb"| '''''Requirements'''''
|-
{{#ifeq: {{{UnitOp}}}|SideCalc|
<td rowspan="3" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Side Calc <td> The results from the {{{TCE}}} calculation will be displayed but will not be applied to the output stream (input composition = output composition).
<tr>
<td> Reactor <td> The results from the {{{TCE}}} calculation will be applied to the QProd stream of the side calculation via reverse mapping. The results are for display only and can be viewed by selecting '''ShowQProd''' on the [[{{{TCE}}}_Side_Calc_Model#{{{TCE}}}SideCalc_tab_page|{{{TCE}}}SideCalc Tab Page]].
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Feeder|
<td rowspan="2" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Feeder <td> The results from the {{{TCE}}} calculation will be displayed and applied.
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Reactor|
<td rowspan="3" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Side Calc <td> The results from the {{{TCE}}} calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the [[{{{TCE}}} Side Calc Model]].
<tr>
<td> Reactor <td> The results from the {{{TCE}}} calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream.
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Tank|
<td rowspan="3" valign="top"> Model <td> None (Off) <td> No calculations will be performed and input=output.
<tr>
<td> Side Calc <td> The results from the {{{TCE}}} calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the [[{{{TCE}}} Side Calc Model]].
<tr>
<td> Reactor <td> The results from the {{{TCE}}} calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream.
<tr>|
}}

{{#ifeq: {{{UnitOp}}}|Feeder
|
{{#ifeq: {{{TCE}}}| OLI
|<td>EquilibrateSolidFeedStreams<td> Tickbox <td> This applies to feed streams containing 100% solids only. Allows user to select whether or not to calculate equilibrium for each individual feed streams which are 100% solids. If ticked, then the equilibrium composition and enthalpy of each 100% solids feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
|
}}
}}
{{#ifeq: {{{UnitOp}}}|Reactor
|
{{#ifeq: {{{TCE}}}| OLI
|<td>EquilibrateFeedStreams<td> Tickbox <td> Allows user to select whether or not to calculate equilibrium for each individual feed stream. If ticked, then the equilibrium composition and enthalpy of each feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
<td>EquilibrateSolidFeedStreams<td> Tickbox <td> This applies to feed streams containing 100% solids only. Allows user to select whether or not to calculate equilibrium for each individual feed streams which are 100% solids. If ticked, then the equilibrium composition and enthalpy of each 100% solids feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
|
}}
}}
{{#ifeq: {{{UnitOp}}}|SideCalc
|
{{#ifeq: {{{TCE}}}| OLI
|<td>EquilibrateFeedStreams<td> Tickbox <td> Allows user to select whether or not to calculate equilibrium for each individual feed stream. If ticked, then the equilibrium composition and enthalpy of each feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
<td>EquilibrateSolidFeedStreams<td> Tickbox <td> This applies to feed streams containing 100% solids only. Allows user to select whether or not to calculate equilibrium for each individual feed streams which are 100% solids. If ticked, then the equilibrium composition and enthalpy of each 100% solids feed stream will be calculated and used in the calculation. Otherwise, the enthalpy will be calculated as the total enthalpy considering each constituent in the feed (not at equilibrium), i.e. <math> H = \Sigma{n_i(H_{i,25} + \int{C_{p,i} dT)}} </math>.
<tr>
|
}}
}}
{{#ifeq: {{{IncludeVLE}}}|Yes|
<td>UseSysCADVLE / VLE.On<td> Tickbox <td> Only visible if '''Model''' = ''Reactor''. Allows user to switch on SysCAD VLE calculations. If ticked, then [[VLE]] tab will appear.
<tr>|
}}
| VLEModel || font style="background: #ebebeb"| Display || Displays the VLE model used.
|-
| UseBPECalcFromTCE|| font style="background: #ebebeb"| Tickbox || From {{Available140|||y}}, if this is ticked, the TCE calculation is used to calculate BPE (via water activity). Only visible if VLEModel == SysCAD.
|-
{{#ifeq: {{{IncludeCFE}}}| Yes|
<td> UseCFE <td> Tickbox <td> If this is ticked, then the [[#CFE tab page|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.
<tr>|
}}
{{#ifeq: {{{UnitOp}}}|Feeder|
|
<td> WithBypass <td> Tickbox <td> If this is ticked, then the [[#Bypass tab page|Bypass]] tab page will appear.
<tr>
}}
| colspan="3" font style="background: #ebebeb"| '''''Select dependent variable and target value'''''
|-
| colspan="3" font style="background: #ebebeb"| '''OpMode...'''
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC DirectCalc OpMode}}|
AQSol={{AQSol DirectCalc OpMode}}|
ChemApp={{ChemApp DirectCalc OpMode}}|
OLI={{OLI DirectCalc OpMode}}|
}}
|
}}
{{#ifeq: {{{UnitOp}}}|Tank|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC OpMode|ShortOpMode=Yes}}|
AQSol={{AQSol OpMode|ShortOpMode=Yes}}|
ChemApp={{ChemApp OpMode|ShortOpMode=Yes}}|
OLI={{OLI OpMode}}|ShortOpMode=Yes
}}
|
}}
{{#ifeq: {{{UnitOp}}}|SideCalc|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC OpMode}}|
AQSol={{AQSol OpMode}}|
ChemApp={{ChemApp OpMode}}|
OLI={{OLI OpMode}}|
}}
|
}}
{{#ifeq: {{{UnitOp}}}|Reactor|
{{#switch: {{{TCE}}}|
PHREEQC={{PHREEQC OpMode}}|
AQSol={{AQSol OpMode}}|
ChemApp={{ChemApp OpMode}}|
OLI={{OLI OpMode}}|
}}
|
}}
{{#ifeq: {{{UnitOp}}}|Tank|
{{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No|AdjustT_Only=Yes}}|
|
{{#switch: {{{TCE}}}|
PHREEQC={{Common TPS Data - Detailed option with duty enabled|TPS={{{TCE}}}|AtTandP=No}}|
AQSol={{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No}}|
ChemApp={{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No}}|
OLI={{Common TPS Data - Detailed option enabled|TPS={{{TCE}}}|AtTandP=No}}|
}}
}}
|-
| colspan="3" font style="background: #ebebeb"| '''''Target calculation details''''' (only displayed if '''OpMode''' ≠ ''Temperature'' or ''FeedT'')
|-
| colspan="3" font style="background: #ebebeb"| TargCalc...
|-
| UseRelaxation || Tickbox ||
|-
| RelaxationFactor || Input || The RelaxationFactor, used when UseRelaxation is ticked. Values limits: 0.001 < RelaxationFactor < 5.
|-
| Settings || [[Image:TargSolv Reset Button.png]] || If the user clicks on this button, the all the target solver settings will be reset to their default values.
|-
{{#ifeq: {{{UnitOp}}}|Tank|
|
<td> SpMoleFlow / QMl <td font style="background: #ebebeb"> Display <td> Only shown if '''AdjustVar.Method''' = ''AdjustQMl''. The actual mole flow used of the adjusted species.
<tr>
<td> SpMoleFlow / Qm <td font style="background: #ebebeb"> Display <td> Only shown if '''AdjustVar.Method''' = ''AdjustQMl''. The actual mass flow used of the adjusted species.
<tr>
}}


{{#ifeq: {{{TCE}}}| OLI|
<td colspan="3" font style="background: #ebebeb">   
<tr>

<td> CalcElectricalConductivity<td> Tickbox <td> Whether to calculate electrical conductivity.
<tr>
<td> CalcTransportProps<td> Tickbox <td> Whether to calculate thermal conductivity and surface tension.
<tr>
<td> CalcViscosity<td> Tickbox <td> Whether to calculate viscosity.
<tr>
<td> CalcHeatCapacity<td> Tickbox <td> Whether to calculate heat capacity.
<tr>
|}}
{{#ifeq: {{{UnitOp}}}|Feeder|
|
{{Common TPS Data - Environmental Heat Transfer 139|TPS={{{TCE}}}}}
}}
| colspan="3" font style="background: #ebebeb" |'''''Options'''''
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
|
<td> ShowQUnmapped <td> Tickbox <td> 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 {{{TCE}}} species, and therefore are not taken into account in the {{{TCE}}} calculation.
<tr>
<td> ShowQRxnUnmapped <td> Tickbox <td> Allows the user to view the QRExnUnmapped and associated tab pages. See [[Material Flow Section]].
<tr>
<td> ShowQBypass <td> Tickbox <td> 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 {{{TCE}}} calculation.
<tr>
<td> ShowQRxnBypass <td> Tickbox <td> Only visible when ''WithBypass'' is ticked. Allows the user to view the QRxnBypass and associated tab pages. See [[Material Flow Section]].
<tr>
}}
|-
| ShowRxnDiff || Tickbox || Allows the user to view the [[#Diff tab page|Diff]] tab page. This shows the difference between the mapped input stream seen by {{{TCE}}} and the {{{TCE}}} calculation results.
|-
{{#ifeq: {{{TCE}}}|ChemApp|
|<td>ShowScaling <td> Tickbox <td> {{Available139|34985}} Allows the user to view the [[#Scaling tab page|Scaling]] tab page.
<tr>
}}
|-
| PhaseElemDeportment|| Tickbox || If this is ticked, then the [[#PhDeport tab page|PhDeport]] tab page will appear. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
|-
<td> IPhaseElemDeportment<td> Tickbox <td> If this is ticked, then the [[#IPhDeport tab page|IPhDeport]] tab page will appear. This shows how the elements move between phases due to the {{{TCE}}} calculation results.
<tr>
| 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 [[#Plotter tab page|Plotter ]] tab page will appear.
|-
{{#ifeq: {{{UnitOp}}}|Feeder|
|
{{#switch: {{{TCE}}}|

<tr>|

<tr>|
ChemApp=<td> DebugMode <td> Tickbox <td> Allows the user to using the debug mode of ChemApp. When this mode is enabled, a log file will be written to showing the stream inputs seen by ChemApp and calculation results generated by ChemApp. All results in log file are in a per second time basis, i.e. kJ = kW, MJ = MW, etc.
<tr>
<td> DebugErrorFile<td> [[Image:OpenFileButton.png]]<td> Only visible when ''DebugMode'' is ticked. Opens the error debug file that was just written to by the unit operation.
<tr>
<td> DebugMessageFile<td> [[Image:OpenFileButton.png]] <td> Only visible when ''DebugMode'' is ticked. Opens the message debug file that was just written to by the unit operation.
<tr>|
OLI=<td> ShowAppSp<td> Tickbox <td> If this is ticked then the [[#AppSp tab page|AppSp]] tab page will appear.
<tr>
}}
}}
|}

File:BPE Validation.png

2026-05-26T14:54:48Z

Kevin.Heppner:

Vapour Liquid Equilibrium (VLE)

2026-05-26T14:31:27Z

Kevin.Heppner: /* Data Section for Single Component VLE */

[[Category:Sub-Models]] [[Category:Species]] [[Category:Properties]]
{{Navigation|[[Models]]|[[Models#Sub-Models|Sub-Models]]}}
----
{{TOC}}
== General Description ==

The VLE block or sub-model is used to calculate the vapour-liquid equilibrium state and adjust the fractions of these vapour and liquid species in the model or stream. The VLE sub-model is used in a number of unit models. Different models may have options to specify some of the required state variable results for the VLE calculations. The VLE block is typically used in one of these three ways:
* Flash off vapour (e.g. flash tank, where user may specify required operating pressure or temperature)
* Condense vapour (e.g. condensing shell & tube heater, where user may specify requirement to condense all vapour)
* Adjust vapour/liquid ratio (e.g. pipe, where the ratio of vapour/liquid is adjusted to equilibrium for the current pressure & temperature)

'''Notes:'''
# VLE is most commonly used for '''H2O''' (steam / water) calculations. Please see [[Water and Steam Properties]] for information about the equations used in SysCAD for H2O.
# If the species model used includes a '''[[Boiling Point Elevation]] (BPE)''' correlation, this will be accounted for in the VLE calculations for single component VLE. See also [[Species Table - Liquid Properties#Boiling Point Elevation|Boiling Point Elevation for Std Model]].
# If other vapours are present (for example non-condensables) then these will have an effect on the VLE and the final pressure exerted by the flash component is its 'Partial Pressure' and not the full pressure.
# Multiple components may be available for use in VLE if there is a liquid and vapour phase species present together with a suitable vapour pressure equation.
# For a component with a vapour phase (e.g. CO2(g)) and with multiple liquid phase species (e.g. CO2(aq) and CO2(l)) then '''only one''' of the liquid phase species will participate in VLE calculations and the alternate liquid species is ignored.

== Model Theory ==

The sub-model is used or configured to achieve vapour : liquid equilibrium at a required pressure (or temperature) using the user defined VLE method. It may also be used to fully condense all of the vapours or flash all of the liquid. At this stage only two phase flash calculations are handled in SysCAD. Any solids are ignored in the flash calculations, however the enthalpy balance does include the solids. The temperature and amount of material which changes phase is calculated using an adiabatic flash routine. The routine used depends on the VLE specified by the user.

The two broad categories of VLE theory used in SysCAD are VLE of a single component or VLE for multiple components using K values1.

=== Single Component VLE ===

The Temperature : Pressure curves for saturated steam is automatically part of the SysCAD internal data. For other species the required data (vapour pressure equation) needs to be entered in the species database to allow the user to select other components for the single component VLE calculations.

The solver will attempt to obtain equilibrium between the vapour and liquor phases of H2O (or selected component) at the user defined flash pressure. If the unit is using the default species model, Standard, then the equilibrium point will be saturated conditions of selected species (for H2O this would be saturated steam as found in Steam Tables).

If the unit uses a species model with an Elevated Boiling point calculation, then the equilibrium point will be adjusted to compensate for the changed boiling point (for H2O case).

==== Partial Pressure ====

The partial pressure of any species is calculated as follows:

<math>\mathbf{\mathit{P_a = y_a\times P_T}}</math>

where
:Pa = partial pressure of species 'a'
:ya = mole fraction of species 'a' in vapour phase
:PT = total pressure of the stream

=== Multiple Component VLE ===
{{Discussion|[[Discussion: K Values in Multicomponent VLE| K Values in Multicomponent VLE]]}}
In this case the model will use K values to determine the phase equilibrium at the required pressure. The K values are either specified by the user, or are the ideal values.

The basic equations that need to be solved to obtain the equilibrium point are:

*<math>\mathbf{\mathit{f_1(V_2T_2)=\sum_i \cfrac {z_i(1-K_i)}{1+V(K_i-1)}=0}}</math>

*<math>\mathbf{\mathit{f_1(V_2T_2)=H^F-V(H^V-H^L)-H^L=0}}</math>

:where:
::V Vapour Flow rate
::T2 Temperature after flash
::z''i'' Mole fraction of component i in the Feed
::K''i'' Vapour-Liquid equilibrium Ratio of component i
::HF Enthalpy of Feed
::HV Enthalpy of Vapour fraction
::HL Enthalpy of Liquid fraction

The model will use iterative techniques to solve the above equations simultaneously. If, after a large number of iterations, convergence is not achieved, the model will flag the user with a message that Vapour : Liquid equilibrium was not achieved.

'''References'''

Coker, A.K., "Equilibrium flash calculations quickly computed on PC", Oil & Gas Journal, Jan 14, 1991.


== Vapour Pressure Data ==
{{Vapour Pressure Data}}

See also '''[[Example for Vapour Pressure Data fitting]]'''

== Data Sections ==

{| border="1" cellpadding="5" cellspacing="0"
| width=200| '''Tag (Long/Short)''' || width=120|'''Input / Calc'''||'''Description/Calculated Variables'''
|-
| colspan="3" font style="background: #ebebeb" |
==== Requirements ====
|-
| rowspan=3 valign="top" |Model || Single/Vapour P || This option allows the user to set the vapour fraction of a single component at a fixed percentage.
|-
||Multi/Fixed K || This allows the user to set the K values of the relevant components in the species list.
|-
||Multi/Ideal K's || This option uses the ideal K values for the relevant components. In this option the user does not set any further variables, as these all become read only.
|-
| State ||font style="background: #ebebeb" | FeedBack || This will display the calculation state of the block. If there are no warnings or errors this will be 'OK'.
|}
=== Data Section for Single Component VLE ===
The following fields are only shown if ''Model'' = '''Single/Vapour P'''. Please refer to [[#Data Section for Multi Component VLE|Data Section for Multi Component VLE]] for other models.
{| border="1" cellpadding="5" cellspacing="0"
| width=200| '''Tag (Long/Short)''' || width=120|'''Input / Calc'''||'''Description/Calculated Variables'''
|-
| Component || List || The user may choose which component to flash. '''Note:''' Only components with VLE data in the species database will be available in the drop down list. (See the ammonia example described on the top of the page.)
|-
| PrevVapFrac || Input ||
|-
| PrevVapPress|| Input ||
|-
|rowspan="4" valign="top" | BPE.Method || None || The Boiling Point Elevation will be set to zero in this unit.
|-
| valign="top"| StreamModel || The Boiling Point Elevation will be calculated based on the stream model. If the '''Standard Species Model''' is used, this will use the method defined in the [[Plant Model - Species#Standard Properties Model Options|Plant Model - Standard Properties Model Options]], which is either ''None'' or ''van't Hoff''. Please see [[Species Table - Liquid Properties#Boiling Point Elevation|Boiling Point Elevation Definition]] for more information on this equation. If a '''Species Properties Model''' is detected, the BPE value will be based on the calculation defined for that Species Properties Model.
|-
| User || The user may enter a value to be used for the Boiling Point Elevation in this unit. This value must be between BPE_LoLimit and BPE_HiLimit which are specified in [[Plant Model - Species]] tab. Default range is between 0°C and 20°C. {{Available140}} If BPE is calculated by TCE, BPE.User will be the selected option and will be greyed out.
|-
| VantHoff || Only visible if at least one species in the project has van't Hoff constants defined in the species database. The Boiling Point Elevation will be calculated based on the ''van't Hoff'' equation and the constants entered by the user into the species database. Equation is described in [[Species Table - Liquid Properties#Boiling Point Elevation|Boiling Point Elevation Definition]].
|-
| BPE.User || Input || Only visible if ''BPE.Method'' = '''User'''. The user specified Boiling Point Elevation in this unit. This value must be between BPE_LoLimit and BPE_HiLimit specified in PlantModel on the Species tab page. {{Available140}}. If BPE is calculated by TCE, this field will be greyed out.
|-
| BPE.ScaleOrOffset|| Tick Box || Only visible if ''BPE.Method'' is NOT set to '''None'''. If this is enabled then the user may apply a scaling value to the calculated BPE value, and / or an offset. The following 2 fields will become visible if this box is ticked:
|-
| BPE.Scale|| Input || The required scaling value to apply to the calculated BPE value.
|-
| BPE.Offset|| Input || The required offset value to add to the calculated BPE value.
|-
| colspan="3" font style="background: #ebebeb" |  
|-
|GridDisplay || Tick Box || This is a global selection, if this is selected, then where available, variables will display in a table format, if not selected, they will be listed in separate groups as a single list.
|-
| colspan="3" font style="background: #ebebeb" |

==== Feed OR Product Conditions ====
|-
| Colspan=3 font style="background: #ebebeb" | '''Feed...''' OR '''Prod...'''
|-
|Temperature / T ||font style="background: #ebebeb" |Display || The stream Temperature.
|-
|TotalP ||font style="background: #ebebeb" |Display || The stream Total Pressure.
|-
|PartialP ||font style="background: #ebebeb" |Display || The Partial Pressure of the flashing species (often H2O(g)) in the stream.
|-
|SatP@T||font style="background: #ebebeb" |Display || The saturation pressure at stream temperature.
|-
|SatT@PP ||font style="background: #ebebeb" |Display || The saturation temperature at stream Partial Pressure.
|-
|SatT@P ||font style="background: #ebebeb" |Display || The saturation temperature at stream Total Pressure.
|-
|SuperHeat@PP ||font style="background: #ebebeb" |Display || The degree of super heat at stream Partial Pressure.
|-
|SuperHeat@P||font style="background: #ebebeb" |Display || The degree of super heat at stream Total Pressure.
|-
|MassFlow / Qm ||font style="background: #ebebeb" |Display || The total mass flowrate in the stream.
|-
|LiquidMassFlow / LQm ||font style="background: #ebebeb" |Display || The liquid mass flowrate in the stream.
|-
|VapourMassFlow / VQm ||font style="background: #ebebeb" |Display || The vapour mass flowrate in the stream.
|-
|VapourFrac / Vf ||font style="background: #ebebeb" |Display || The vapour fraction in the stream.
|-
|FlashVapFlow / FlashVapQm ||font style="background: #ebebeb" |Display || The mass flow of the flash vapour species (often H2O(g)) in the stream.
|-
|FlashVapFrac ||font style="background: #ebebeb" |Display || The mass fraction of the flash vapour species (often H2O(g)) in the stream.
|-
| colspan="3" font style="background: #ebebeb" |

==== Results ====
|-
|VapFlashed.MassFlow / Qm ||font style="background: #ebebeb" |Calc || The mass of vapour flashed. Negative values indicate condensing.
|-
|LiqFlashed.Fraction / Frac ||font style="background: #ebebeb" |Calc || The fraction of liquid phase flash species that converts to vapour.
|-
|LiqFinal.Fraction / Frac ||font style="background: #ebebeb" |Calc || The final liquid phase fraction of the flash species (liquid phase flash species / total liquid).
|-
|BPE ||font style="background: #ebebeb" |Calc || The boiling point elevation value used in the VLE calculation.
|-
|InertStatus ||font style="background: #ebebeb" |Display || {{Available139|30836}} Displays the presence of inert (non-condensable and non-volatile) species as text.
|-
|LiquorModel ||font style="background: #ebebeb" |Display || Displays the calculation SpModel used for liquor properties. This may be ''Standard'' where the Standard Mass Weighted mean model is used, or it may be a different species model, such as ''Bayer'' or a client specific species model.
|-
|SatMethodUsed ||font style="background: #ebebeb" |Display || Displays the method used to calculate the mixture's saturation conditions.
|}

=== Data Section for Multi Component VLE ===
The following fields are only shown if ''Model'' = '''Multi/Fixed K''' OR '''Multi/Ideal K's'''. Please refer to [[#Data Section for Single Component VLE|Data Section for Single Component VLE]] for ''Model'' = '''Single/Vapour P'''.
{| border="1" cellpadding="5" cellspacing="0"
| width=200| '''Tag (Long/Short)''' || width=120|'''Input / Calc'''||'''Description/Calculated Variables'''
|-
| colspan="3" font style="background: #ebebeb" | '''K..'''
|-
| XXX || Input/Display || The K value for component XXX. If ''Model'' = '''Multi/Fixed K''' then this is a user specified value (input). If ''Model'' = '''Multi/Ideal K's''', then this will be a calculated value. If there are multiple liquid phase species for the component, the liquid phase species ignored will be shown as a comment to RHS of the K value.
|-
| colspan="3" font style="background: #ebebeb" |  
|-
|GridDisplay || Tick Box || This is a global selection, if this is selected, then where available, variables will display in a table format, if not selected, they will be listed in separate groups as a single list.
|-
| colspan="3" font style="background: #ebebeb" |

==== Feed OR Product Conditions ====
|-
| Colspan=3 font style="background: #ebebeb" | '''Feed...''' OR '''Prod...'''
|-
|Temperature / T ||font style="background: #ebebeb" |Display || The stream Temperature.
|-
|TotalP ||font style="background: #ebebeb" |Display || The stream Total Pressure.
|-
|MassFlow / Qm ||font style="background: #ebebeb" |Display || The total mass flowrate in the stream.
|-
|VapourMassFlow / VQm ||font style="background: #ebebeb" |Display || The vapour volumetric flowrate in the stream.
|-
|VapourFrac / Vf ||font style="background: #ebebeb" |Display || The vapour fraction in the stream.
|-
|FlashVapFlow / FlashVapQm ||font style="background: #ebebeb" |Display || The flow of the flash vapour species in the stream.
|-
|FlashVapFrac ||font style="background: #ebebeb" |Display || The mass fraction of the flash vapour species in the stream.
|-
|XXX(l).Qm||font style="background: #ebebeb" |Display || {{Available139|30807}} The flow of flash liquor for component XXX (e.g. H2O(l)) in the stream.
|-
|XXX(g).Qm||font style="background: #ebebeb" |Display || {{Available139|30807}} The flow of the flash vapour for component XXX (e.g. H2O(g)) in the stream.
|-
| colspan="3" font style="background: #ebebeb" |

==== Results ====
|-
|VapFlashed.MassFlow / Qm ||font style="background: #ebebeb" |Calc || The mass of vapour flashed. Negative values indicate condensing.
|-
|LiqFlashed.Fraction / Frac ||font style="background: #ebebeb" |Calc || 
|-
|LiqFinal.Fraction / Frac ||font style="background: #ebebeb" |Calc || 
|-
|BubblePt ||font style="background: #ebebeb" |Calc || {{Available139|30807}} The bubble point, the temperature where the first bubble of vapour is formed. May be undefined (*) if not applicable.
|-
|DewPt ||font style="background: #ebebeb" |Calc || {{Available139|30807}} The dew point, the temperature where the first drop of vapour begins to condense. May be undefined (*) if not applicable.
|-
|InertStatus ||font style="background: #ebebeb" |Display || {{Available139|30836}} Displays the presence of inert (non-condensable and non-volatile) species as text.
|-
|LiquorModel ||font style="background: #ebebeb" |Display || Displays the calculation SpModel used for liquor properties. This may be ''Standard'' where the Standard Mass Weighted mean model is used, or it may be a different species model, such as ''Bayer'' or a client specific species model.
|-
|SatMethodUsed ||font style="background: #ebebeb" |Display || Displays the method used to calculate the mixture's saturation conditions.
|}

== Phase Change Limits ==

Two important VLE limits, {{Available139|31157|y}}, for each VLE component are defined in the [[Plant Model - Species#VLE Liquid Phase Change Limits|Plant Model - Species]] tab:
*'''FracToVap.Max''' - The maximum final fraction of the VLE species in vapour phase versus the total of that species in the liquid and vapour phases.
*'''FracInLiq.Min''' - The minimum final fraction of the VLE species in the liquid phase versus all other liquid phase species. Especially important for H2O to ensure correct behaviour of aqueous (aq) species.

== Further Notes ==

The following discussion relates primarily to the use of VLE (the VLEquilibrium field) in a '''[[Feeder-Cross Page Connector|Feeder]]'''.

=== Simple Liquors ===

If no non-condensable gases are present, then for the component we have a single vapour species in equilibrium with the liquor.

For the generic case (Bayer liquor, steam vapour) the vapour is actually superheated. The non-volatile components in the liquor lead to ''Boiling Point Elevation''', so the vapour temperature is higher than the saturation temperature for pure water at that pressure.

In general the Saturated or Superheated Vapour options will be meaningless here. In some cases it may be possible to flash off all of the water from a particular liquor, but the present implementations have correlations that are pretty much meaningless when there are low levels of water (high concentrations of caustic/alumina etc. in the case of Bayer liquors).

* For a given fixed temperature:
** If the pressure is greater or equal to the liquor vapour pressure, then we have pure liquid.
** If the pressure is below the liquor vapour pressure, then steam will flash off. The residual liquor will have a greater boiling point elevation (or equivalently a lower vapour pressure). Note that this is not a flash calculation: i.e. we keep the temperature fixed. We must adjust the composition to get the right vapour pressure at that temperature.

Whether non-condensable gases are present or not, these calculations with liquors are more complex than for the single component case, since the BPE or saturation pressure changes with composition. With only a pure component in the liquid phase, the saturation pressure is fixed.

=== Simple Liquors with non-condensable gases ===

This situation arises in modelling Bayer liquors and other aqueous solutions. Because the partial pressure of the volatile vapour (steam in this case) must be equal to the saturation pressure, small amounts of non-condensable gases can generate large fractions of steam in the vapour phase.

If non-condensable gases are present, then some vapour will evaporate from the liquor so that the partial pressure of vapour in the non-condensable gases is equal to the vapour pressure of the liquor. Thus even if the liquor is subcooled (wrt the system pressure) there may be some fraction of vapour in the gas phase.

In practice however, we may want to have a saturated liquor together with non-condensable gases alone (without vapour). Using the Saturated_Liq options will achieve this.

=== VLE Option Matrix (as used in [[Feeder-Cross Page Connector|Feeder]]) ===

{| border="1" cellpadding="5" cellspacing="0"
! Width=150|Name|| Width=150|PARAM ||Width=150|RESULT|| Width=150|Pure Component|| Width=150|Liquor (with Non-volatiles)|| Width=150|Pure Comp + non-condensable gases|| Width=150|Liquor + NC || Selectable in Operation Mode
|-
| Off ||T,P ||- ||Yes* ||Yes* ||Yes* ||Yes* || All
|-
|Saturated_Vap(T)|| T|| P, X=1 ||Yes ||style="color:red" |No ||Yes ||style="color:red" |No || General, Vapour, Steam
|-
|Saturated_Vap(P)|| P|| T, X=1 ||Yes ||style="color:red" |No ||Yes ||style="color:red" |No || General, Vapour, Steam
|-
|Superheated_Vap(dT,P)|| Degree Superheat, P ||X=1 ||Yes ||style="color:red" |No ||Yes ||style="color:red" |No || General, Vapour, Steam
|-
|Superheated_Vap(T,P)|| T,P ||X=1 ||Yes ||style="color:red" |No ||Yes ||style="color:red" |No || General, Vapour, Steam
|-
|Saturated_Liq(T)|| T|| P, X=0|| Yes|| Yes|| style="color:red" |No|| style="color:red" |No || General, Liquids, Slurry, Water
|-
|Saturated_Liq(P)|| P|| T, X=0 ||Yes ||Yes ||style="color:red" |No ||style="color:red" |No || General, Liquids, Slurry, Water
|-
|Subcooled_Liq(dT,P)|| Degree Subcool, P ||X=0 ||Yes ||Yes ||style="color:red" |No ||style="color:red" |No || General, Liquids, Slurry, Water
|-
|Subcooled_Liq(T,P)|| T,P ||X=0 ||Yes ||Yes ||style="color:red" |No ||style="color:red" |No || General, Liquids, Slurry, Water
|-
|Saturated(X,T)|| T,X ||P ||Yes ||style="color:orange" |NI||style="color:orange" |NI ||style="color:orange" |NI || General
|-
|Saturated(X,P)|| P,X ||T ||Yes ||style="color:orange" |NI||style="color:orange" |NI||style="color:orange" |NI || General
|-
|Saturated_NonCond(T,P)|| T,P ||X ||style="color:red" |No** ||Yes ||Yes ||Yes || General
|-
|RelativeHumidity ||T, P, RH || X || || || Yes || Yes || General
|}

* Yes - Available and physically meaningful
* * - If VLE is off, anything goes, the resulting stream may not be in equilibrium and quality can be set arbitrarily.
* ** - Unless P=PSat(T)
* No - Not physically meaningful; should be avoided, behavior is undefined.
* NI - (Not Implemented) Possibly meaningful but not specifically implemented, undefined behaviour if used.


'''If you are using the VLE option, you should ensure that you choose conditions that are physically realistic. The cases flagged here are not physically achievable in true VLE conditions.'''


However they can still be used: just use care in interpreting the results. For example, if you are venting non-condensable gases and don't want to change the composition of the liquor (due to venting small amounts of steam as well), selecting Saturated_Liq(T) will ensure that no vapour is present.

Template:TCE Tab Page

2026-05-26T14:25:20Z

Kevin.Heppner:

Template:TCE - no OpMode Tab Page

2026-05-26T14:22:14Z

Kevin.Heppner:

Template:TCE - no OpMode Tab Page

2026-05-26T14:20:14Z

Kevin.Heppner:

Template:TCE common output tags

2026-05-26T14:12:29Z

Kevin.Heppner:

{{#ifeq: {{{TCE}}}| PHREEQC|
<td> AqDensity / AqRho <td style="background: #ebebeb" > Display <td> The density of aqueous species (solution) in the final solution (calculated by {{{TCE}}}).
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<td> Density / Rho <td font style="background: #ebebeb"> Display <td> The density of aqueous species (solution) in the final solution (calculated by {{{TCE}}}).
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<td> IonicStrength / I <td style="background: #ebebeb" > Display <td> The molal Ionic Strength of the final solution, based on the molality (moles/mass of H2O) and charge of the individual ions.
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<td> pH <td style="background: #ebebeb" > Display <td> The pH of the final solution (calculated by {{{TCE}}}).
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<td> Alkalinity <td style="background: #ebebeb" > Display <td> The alkalinity of the final solution.
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<td> WaterActivity <td style="background: #ebebeb" > Display <td> The water activity of the final solution.
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<td> TotalDissolvedSolids / TDS <td style="background: #ebebeb" > Display <td> The mass concentration of Total Dissolved Solids (total aqueous-water) in the final solution.
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<td> OsmoticPressure / OsmP <td style="background: #ebebeb" > Display <td> The Osmotic Pressure of the final solution. Please refer to [[#Calculation of Osmotic Pressure|Model Theory - Calculation of Osmotic Pressure]] for more information.
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<td> ORP <td style="background: #ebebeb" > Display <td> {{Available139|33865}} The oxidation reduction potential (ORP) of the final solution referenced to the standard hydrogen electrode (SHE). This is also known as <math>E_h</math>.
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<td> BPE <td style="background: #ebebeb" > Display <td> {{Available140}} The boiling point elevation calculated using water activity (only valid when steam is the only vapour).
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<td> pKw <td font style="background: #ebebeb"> Display <td> The pKw of the final solution.
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<td> WaterAdjustmentQm <td style="background: #ebebeb" > Display <td> {{Available139|37015}} The amount of water adjustment required in the PHREEQC output stream due to changes in water mass when PHREEQC performs a pH calculation. This is usually very small but can occasionally be larger. See also [[FAQ_-_TCE_related_questions#What_does_PHREEQC_warning_for_Water_Flow_Adjustment_mean?|FAQ - TCE related questions]]
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<td>PHREEQCStream <td> [[Image:Copy to Clipboard Button.png]] <td> When this button is pressed, user can select to copy the {{{StreamType}}} information to clipboard.
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{{#ifeq: {{{TCE}}}| AQSol|
<td> AqDensity / AqRho <td font style="background: #ebebeb"> Display <td> The density of aqueous species (solution) in the final solution (calculated by {{{TCE}}}).
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<td> SolDensity / SolRho <td font style="background: #ebebeb"> Display <td> The density of solid species in the final mixture (calculated by {{{TCE}}}).
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<td> Density / Rho <td font style="background: #ebebeb"> Display <td> The density of all species in the final mixture (calculated by {{{TCE}}}).
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<td> IonicStrength / I <td style="background: #ebebeb" > Display <td> The molar Ionic Strength of the final solution.
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<td> pH <td style="background: #ebebeb" > Display <td> The pH of the final solution (calculated by {{{TCE}}}).
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<td> WaterActivity <td style="background: #ebebeb" > Display <td> The water activity of the final solution.
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<td> TotalDissolvedSolids / TDS <td style="background: #ebebeb" > Display <td> The mass concentration of Total Dissolved Solids (total aqueous-water) in the final solution.
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<td> OsmoticPressure / OsmP <td style="background: #ebebeb" > Display <td> The Osmotic Pressure of the final solution as calculated by AQSol.
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<td> pKw <td font style="background: #ebebeb"> Display <td> The pKw of the final solution.
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<td>AQSolStream <td> [[Image:Copy to Clipboard Button.png]] <td> Copies the "Input" mass flow values onto clipboard. These can be directly copied into the AQSol spreadsheet that came with the DLL.
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{{#ifeq: {{{TCE}}}| OLI|
<td> AqDensity / AqRho <td font style="background: #ebebeb"> Display <td> The density of aqueous species (solution) in the final solution (calculated by {{{TCE}}}).
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<td> SolDensity / SolRho <td font style="background: #ebebeb"> Display <td> The density of solid species in the final mixture (calculated by {{{TCE}}}).
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<td> GasDensity / GasRho <td font style="background: #ebebeb"> Display <td> The density of gas species in the final mixture (calculated by {{{TCE}}}).
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<td> Density / Rho <td font style="background: #ebebeb"> Display <td> The density of all species in the final mixture (calculated by {{{TCE}}}).
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<td> VolFlow / Qv <td font style="background: #ebebeb"> Display <td> The volume flow of all species in the final mixture (calculated by {{{TCE}}}).
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<td> IonicStrength / I <td font style="background: #ebebeb"> Display <td> The molar Ionic Strength of the final solution.
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<td> pH <td font style="background: #ebebeb"> Display <td> The pH of the final solution (calculated by {{{TCE}}}).
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<td> TotalDissolvedSolids / TDS <td font style="background: #ebebeb"> Display <td> The mass concentration of Total Dissolved Solids (total aqueous-water) in the final solution.
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<td> OsmoticPressure / OsmP <td font style="background: #ebebeb"> Display <td> The Osmotic Pressure of the final solution.
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<td> ElecConductivity / kappa@T <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcElectricalConductivity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The electrical conductivity of the final solution (calculated by {{{TCE}}}).
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<td> Viscosity / Visc <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcViscosity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The viscosity of the final solution (calculated by {{{TCE}}}).
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<td> HeatCapacity / Cp <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcHeatCapacity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The heat capacity of the final solution (calculated by {{{TCE}}}).
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<td> HeatCapacityLiq / Liq.Cp <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcHeatCapacity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The liquid heat capacity of the final solution (calculated by {{{TCE}}}).
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<td> HeatCapacitySol / Sol.Cp <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcHeatCapacity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The solid heat capacity of the final solution (calculated by {{{TCE}}}).
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<td> HeatCapacityVap / Vap.Cp <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcHeatCapacity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The vapour heat capacity of the final solution (calculated by {{{TCE}}}).
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<td> pKw <td font style="background: #ebebeb"> Display <td> The pKw of the final solution.
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<td> VapCompress / Vap.Compress <td font style="background: #ebebeb"> Display <td> The vapour compressibility of the final solution.
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<td> Liq.VolumeFlow / Liq.Qv <td font style="background: #ebebeb"> Display <td> The liquid volume flow of the final solution (calculated by {{{TCE}}}).
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<td> Liq.Enthalpy / Liq.totHf@T <td font style="background: #ebebeb"> Display <td> The liquid enthalpy of the final solution (calculated by {{{TCE}}}).
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<td> Liq.ThermCond / Liq.k_cond <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcTransportProps''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The liquid thermal conductivity of the final solution (calculated by {{{TCE}}}).
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<td> Liq.SurfTension / Liq.sigma <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcTransportProps''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The liquid surface tension the final solution (calculated by {{{TCE}}}).
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<td> Vap.ThermCond / Vap.k_cond <td font style="background: #ebebeb"> Display <td> Only visible if '''CalcTransportProps''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The vapour thermal conductivity of the final solution (calculated by {{{TCE}}}).
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<td colspan=3 font style="background: #ebebeb"> 2nd Liquid Additional Properties {{Available139|34985}} ''The Liq2 variables are only available if the [[OLI_Overview#OLI_Liquid-2|OLI Liquid-2 functionality]] is enabled in the OLI model being used. ''
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<td> Liq2.Density / Liq2.Rho <td style="background: #ebebeb" > Display <td> The density of the 2nd liquid (calculated by {{{TCE}}}).
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<td> Liq2.ThermCond / Liq2.k_cond <td style="background: #ebebeb" > Display <td> Only visible if '''CalcTransportProps''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The density of the 2nd liquid.
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<td> Liq2.pH / Liq2.pH <td style="background: #ebebeb" > Display <td> The pH of the 2nd liquid (calculated by {{{TCE}}}).
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<td> Liq2.IonicStrength / Liq2.I_cond <td style="background: #ebebeb" > Display <td> The ionic strength of the 2nd liquid (calculated by {{{TCE}}}).
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<td> Liq2.HeatCapacity / Liq2.Cp <td style="background: #ebebeb" > Display <td> Only visible if '''CalcHeatCapacity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The heat capacity of the 2nd liquid (calculated by {{{TCE}}}).
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<td> Liq2.ElecConductivity / Liq2.kappa@T <td style="background: #ebebeb" > Display <td> Only visible if '''CalcElectricalConductivity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The electrical conductivity of the 2nd liquid (calculated by {{{TCE}}}).
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<td> Liq2.Viscosity / Liq2.Visc <td style="background: #ebebeb" > Display <td> Only visible if '''CalcViscosity''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The viscosity of the 2nd liquid (calculated by {{{TCE}}}).
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<td> Liq.IntSurfTension / Liq.IntSigma <td style="background: #ebebeb" > Display <td> Only visible if '''CalcTransportProps''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The interfacial surface tension felt by the liquid phase (calculated by {{{TCE}}}).
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<td> Liq2.IntSurfTension / Liq2.IntSigma <td style="background: #ebebeb" > Display <td> Only visible if '''CalcTransportProps''' on the [[#TCE_tab_page|TCE Tab Page]] is ticked. The interfacial surface tension felt by the 2nd liquid phase (calculated by {{{TCE}}}).
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<td> OLIStream <td> [[Image:Copy to Clipboard Button.png]] <td> Input suitable for direct use in an OLI Studio stream will be copied to the clipboard. To use this, press the copy button, then go to OLI Studio and paste into the stream composition section of the stream input. Note that pressure and temperature of the stream is not included in the copy.
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