ChemApp Reactor

Navigation: Models -> TPS Models -> ChemApp FactSage Models -> ChemApp Reactor

ChemApp Overview	ChemApp Model Configuration	ChemApp Direct Calc Model	ChemApp Side Calc Model	ChemApp Reactor

See also: ChemApp SysCAD Project Workflow

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New for Build 138. Currently in BETA - contact SysCAD for demonstrations or further information.

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General Description

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

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

Notes

1. The user MUST have added and configured a ChemApp Model Configuration unit in the SysCAD project before this unit can function.
2. The user MUST have installed a version of ChemApp on their computer to make use of the ChemApp functionality in SysCAD. Please see gtt-technologies.de for more information.

Diagram

The diagram shows a drawing of the ChemApp Reactor unit, with Feed, Product and Vent streams. When the user inserts the ChemApp Reactor unit into a flowsheet, a different graphics symbol can be selected from a pull down menu. The streams may be connected to any area of the drawing without affecting the actual connection point as SysCAD ignores the physical position of the connection.

Inputs and Outputs

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

The ChemApp Reactor uses the ChemApp algorithms and data to determine the status of the solution. Mapping of SysCAD to ChemApp streams is done as illustrated below.

The streams are mixed using the SysCAD enthalpy context prior to being loaded into ChemApp.

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

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

The Input, Output and Diff tab pages are displayed using ChemApp species, as defined in the ChemApp Model file (.dat or .cst) specified in the corresponding ChemApp 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.

Model Theory

The ChemApp Reactor Model uses the ChemApp algorithms and data to determine the status of the equilibrium solution.

The Input, Output and Diff pages are displayed using ChemApp species, as defined in the database (dat) file specified in the corresponding ChemApp Model Configuration unit model. The species used in the SysCAD project are shown on the optional Sp pages, shown as part of the QFeed, QUnmapped, QBypass, QRxnBypass and QProd pages.

The calculations performed are similar to using ChemApp directly, except the contents of the SysCAD stream are mapped to equivalent ChemApp species using the settings defined in the ChemApp Model Configuration unit model. Please see gtt-technologies.de for more information.

WorkFlow

The suggested workflow for configuring the model is:

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

Data Sections

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

1. ChemAppReactor tab - This first tab allows the user to to choose the model (Reactor or Side Calc), corresponding ChemApp Model Configuration unit and set some general options.
2. RB - Optional tab, only visible if the Reactions are enabled in the Evaluation Block.
3. MU - Optional tab, or multiple tabs if more than 1 Makeup is selected. Only visible if one of more Makeups are enabled in the Evaluation Block.
4. QFeed - Optional tab, only visible if ShowQFeed is enabled on the first tab page.
5. VLE - Optional tab, only visible if the UseSysCADVLE/VLE.On option is enabled on the first tab page.
6. CFE - Optional tab, only visible if the UseCFE option is enabled on the first tab page.
7. Bypass - Optional tab, only visible if the WithBypass option is enabled on the first tab page.
8. Results tab - This tab displays the key results of the calculations.
9. Input tab - This tab displays a summary of the mapped Input stream as ChemApp species.
10. Output tab - This tab displays the Output stream results including the amounts of each ChemApp species present in the final mixture.
11. Diff tab - Optional tab, only visible if the ShowRxnDiff option is enabled on the first tab page. This tab displays the amounts of each species which are formed or reacted as part of the calculations.
12. ElemBal tab - This tab displays an elemental balance between the Input and Output streams.
13. Deportment tab - Optional tab, only visible if the PhaseElemDeportment option is enabled on the first tab page. This tab shows the mass movement of elements for the Solid, Liquid and Gas phases.
14. IDeportment tab - Optional tab, only visible if the IPhaseElemDeportment option is enabled on the first tab page. This tab shows the mass movement of elements for the selected ChemApp phases.
15. ParamSweep tab - Optional tab, only visible if the ShowPlotter option is enabled on the first tab page. This tab allows the user to generate sets of data.
16. SpForPlot tab - Optional tab, only visible if the SelectSp option is enabled on the ParamSweep tab. This tab allows the user to select which species to be reported in the sets of data to be generated.
17. QUnmapped - Optional tab, only visible if ShowQUnmapped is enabled on the first tab page.
18. QBypass - Optional tab, only visible if ShowQBypass is enabled on the first tab page.
19. QRxnBypass - Optional tab, only visible if ShowQRxnBypass is enabled on the first tab page.
20. QProd - Optional tab, only visible if ShowQProd is enabled on the first tab page.
21. Info tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.

ChemAppReactor tab page

Unit Type: ChemAppReactor - 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: For pipes, SysCAD will use the text in the 'ConnectDesc' field - this displays the Source and Destination tags of the pipe; For Feeders/Cross Page Connectors, SysCAD will display the state of the unit, i.e. if it is a Feeder or a Sink, etc.; For other units SysCAD will display the unit class ID.
======== BETA VERSION ======== This program contains ChemApp Copyright GTT-Technologies, Kaiserstrasse 103, D-52134 Herzogenrath, Germany http://www.gtt-technologies.de
Requirements
On	Tickbox	This allows the user to disable the ChemApp calculations, and the unit becomes a simple conduit with no calculations.
Model	None (Off)	No calculations will be performed and input=output.
	Side Calc	The results from the ChemApp calculation will be displayed but will not be applied to the output stream (input composition = output composition). This is similar to using the ChemApp Side Calc Model.
	Reactor	The results from the ChemApp calculation will be applied to the output stream, potentially affecting the composition and temperature/enthalpy of the stream.
AllowUnmappedDuringSolve / Slv.AllowUnmapped	Tickbox	If enabled, unmapped species will be ignored while the model is solving and no warnings will be given. If at the end of the solution there are still unmapped species, a warning will be given.
Target Calculation
OpMode...
OpMode	Temperature	The target variable is the Temperature of the final solution.
	Enthalpy	The target variable is the Enthalpy of the final solution.
	PhaseFormation	The target variable is the amount of a particular phase present in the final solution.
	PhasePrecipitation	Available in full ChemApp only. The target variable is the point of precipitation of a second phase from a single phase. For example, if you have a stream which is entirely gas phase, you can calculate the temperature at which a second phase starts to appear.
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.
Phase	List	Only visible if OpMode = PhaseFormation or PhasePrecipitation. The user can select one phase from the list of all phases in the ChemApp database.
MoleBasis	Tickbox	Only visible if OpMode = PhaseFormation. Selecting this tickbox allows user to specify the target mole flow. If this is not selected, then mass flow is used.
MassFlowReqd / QmReqd	Input	Only visible if OpMode = PhaseFormation and MoleBasis = unticked. The user specified mass flow of the chosen phase/species that is to be formed.
MoleFlowReqd / QMlReqd	Input	Only visible if OpMode = PhaseFormation and MoleBasis = ticked. The user specified moles of the chosen phase/species that is to be formed.
Detailed	Tickbox	If enabled, additional parameters will be displayed in the AdjustVar section.
Environmental Heat Transfer
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.
EHX.HeatLossReqd	Input	Visible when the HeatLossMethod = Fixed HeatFlow. The required heat loss.
EHX.HTC	Input	Visible when the HeatLossMethod = Ambient. The Overall Heat Transfer coefficient.
EHX.Area	Input	Visible when the HeatLossMethod = Ambient. The Heat Transfer area.
EHX.AmbientT	Display	Visible when the HeatLossMethod = Ambient. The ambient temperature. The ambient temperature is specified in the Plant Model - Environment_Tab
EHX.HeatLoss	Calc	Visible when the HeatLossMethod = Ambient. The calculated heat flowrate.
(The following fields are only displayed if the Detailed option has been enabled.)
AdjustVar...
Method	AdjustT	The chosen independent variable for adjustment is Temperature.
InitTemperature / InitT	Input	The initial guess to be used for the temperature of the final solution.
MaxTemperature / MaxT	Input	The maximum temperature of the final solution.
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.
Chemistry Model
ChemModel...
UnitTag	List	The tag of the relevant ChemApp Model Configuration unit model- this may be chosen from the drop down list of all ChemApp Model Configuration unit models available in the project.
ChemModel.Selected	Display	The tag of the relevant ChemApp Model Configuration unit model.
Check		If the user clicks on this button, SysCAD will check that the UnitTag is a valid ChemApp Model Configuration unit model.
ConnOK	Tickbox	If SysCAD finds a valid ChemApp Model Configuration unit model, then this field will be enabled.
Status	OK	The specified chemistry model (ChemApp 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 (ChemApp 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 (ChemApp Model Configuration) needs to be initialised.
	ChemModel Load Required	The database of the specified Chemistry Model ((ChemApp Model Configuration) needs to be loaded.
	DLL or Version Error	There is a problem with the ChemApp DLL or version.
	Init Failed	Initialisation of the specified Chemistry Model ((ChemApp Model Configuration) has been attempted but failed.
UseSysCADVLE / VLE.On	Tickbox	This can be used to switch on the SysCAD Vapour Liquid Equilibrium (VLE) calculator. If this is 'On' then the associated page, VLE becomes visible and may be configured.
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.
PhaseElemDeportment	Tickbox	Allows the user to view the Phase element deportment tab page. This shows how the elements move between phases due to the ChemApp calculation results.
IPhaseElemDeportment	Tickbox	Allows the user to view the Individual Phase element deportment tab page. This shows how the elements move between phases due to the ChemApp calculation results.
Vent.SolidsMethod	None	No solids will be sent to the Vent stream.
	Solids to Vent	The user can specify a fraction of the solids in the product to be sent to the Vent stream (if connected).
	Vent Solids Fraction	The user can specify the fraction of solids in the Vent stream (if connected).
SolidsToVent	Input	Only visible if Vent.SolidsMethod = Solids to Vent. The fraction of the solids in the product to be sent to the Vent stream (if connected).
Vent.SolidFracReqd	Input	Only visible if Vent.SolidsMethod = Vent Solids Fractiont. The fraction of solids in the Vent stream (if connected).
OperatingP - NOTE: this pressure is applied to the (combined) feed, before sub-models (if any).
Method	AutoDetect	If there are any liquids AND no vapours present in the feed, outlet streams will take the highest pressure of the feeds. Else (eg. some vapours present) outlet streams will take the lowest pressure of the feeds.
	LowestFeed	Outlet streams will take the lowest pressure of the feeds.
	HighestFeed	Outlet streams will take the highest pressure of the feeds.
	Atmospheric	Outlet streams will be at Atmospheric Pressure. The atmospheric pressure is calculated by SysCAD based on the user defined elevation (default elevation is at sea level = 101.325 kPa). The elevation can be changed on the Environment tab page of the Plant Model.
	RequiredP	Outlet streams will be at the user specified pressure.
IgnoreLowMassFlow / IgnoreLowQm	Tick Box	This option is only visible if the AutoDetect, LowestFeed or HighestFeed methods are chosen. When calculating the outlet pressure and temperature of the tank, SysCAD will ignore the low flow feed streams should this option be selected. The low flow limit is set in the field below.
LowMassFlowFrac / LowQmFrac	Input	This field is only visible if the IgnoreLowQm option is selected. This is the amount any stream contributes to the total flow. For example, if the total feed to the tank is 10 kg/s, and this field is set to 1%. Then any feed streams with less than 0.1 kg/s will be ignored in the pressure calculations.
PressureReqd / P_Reqd	Input	This field is only visible if the RequiredP method is chosen. This is user specified pressure.
Result	Calc	The actual pressure used for the sum of the feeds which will also be the outlet pressure (unless further model options change the pressure).
EB (Evaluation Block) ...
EvalSequence	Calc	The sequence in which the sub models (which are part of the evaluation blocks) will be calculated. The sequence is determined by the priority selection for the individual sub-models. Note: If the user chooses On-AutoSequence then SysCAD will determine the sequence of the sub-models. The sequence followed will be MU1, MU2, etc., RB.
Makeups	Input	The number of makeup blocks required. Extra dropdown options Makeup1, Makeup2, etc will be added to allow these to be switched on.
MakeupX	List	This can be used to switch the Makeup Block (MU) on or off and prioritise it in relation to the other sub-models. If this is 'On' then the associated page, MUX becomes visible and may be configured. Note: This field is only visible if the entry for 'Makeups' is greater than 0. If there is one makeup then X=1. If there are two makeups, then X=1 and X=2, etc.
Reactions	List	This can be used to switch on the Reaction Block (RB). If this is 'On' then the associated page, RB becomes visible and may be configured. Note: The user does not have to configure a reaction file, even if this block is checked.
Options
ShowQFeed	Tickbox	Allows the user to view the QFeed and associated tab pages, showing the properties of the combined feed stream. See Material Flow Section. This will be prior to any sub-model (eg reactions) actions or ChemApp calculations.
ShowQProd	Tickbox	Allows the user to view the QProd and associated tab pages, showing the properties of the products. See Material Flow Section. This will be after the actions of any sub-models and ChemApp calculations.
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 ChemApp species, and therefore are not taken into account in the ChemApp calculation.
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 ChemApp 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 ChemApp and the ChemApp calculation results.
ShowPlotter	Tickbox	Allows the user to perform a parameter sweep using the product stream of the reactor. If this is ticked, then the ParamSweep tab page will appear.
DebugMode	Tickbox	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.
DebugErrorFile		Only visible when DebugMode is ticked. Opens the error debug file that was just written to by the unit operation.
DebugMessageFile		Only visible when DebugMode is ticked. Opens the message debug file that was just written to by the unit operation.

Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

	DLL:	ScdChemApp.dll	→	Units/Links	→	ChemApp: ChemApp Reactor
or	Group:	Energy Transfer	→	Units/Links	→	ChemApp: ChemApp Reactor

See Project Configuration for more information on adding models to the configuration file.

Insert into Project

Insert Unit

→

ChemApp

→

ChemApp Reactor

See Insert Unit for general information on inserting units.