Reaction Block - Individual Reactions
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Navigation: Models ➔ Sub-Models ➔ Reaction Block (RB) ➔ Individual Reactions
| Overview | Reaction Block Data Section | RB Sub Model (Model Theory) | ||||||
|---|---|---|---|---|---|---|---|---|
| Reaction Editor | Reaction Block Summary | Reaction Block Tabs (Main) | Individual Reactions | Reaction Extents | Source / Sink / Heat Exchange | Solving Order - Sequential or Simultaneous | Energy Balance | Heat of Reaction / Heat of Dilution / Partial Pressures |
Introduction
When a reaction file is loaded into the unit, SysCAD creates at least one additional tab, R1. Depending on the number of reactions specified within the reaction file, there may be more than one of these tabs. The additional sections will be numbered Rn, where n is the number of the first reaction on that page. For example, if the reaction file contains 5 reactions, the first 3 may appear on the R1 page, then the next page will be labelled R4.
The amount information displayed per reaction will depend on user selection for Display Extra Information.
Data Sections
A description of the variables for each individual Reaction is given here.
| Tag (Long/Short) | Input / Calc / Option | Description |
| There will be one block displayed here for each reaction specified in the rct file. | ||
| On | Tick box | Allows the individual reaction be switched on/off. |
| Reaction | Display | This displays the actual reaction in the reaction file. This is a standard tagged object and hence it can be copied and pasted and used in reports, etc. |
| Sequence | Display | Format of information display: [Sequence Number] ([number] of [total number] of reactions solved simultaneously). For Example:
|
| Comment | Display | Available from Build 139.34068. Shows the comment entered in the Reaction Editor. |
| State | Display | Shows the status of the individual reaction. |
| Index | Display | Reaction Index. Useful for sorting the reactions in reports |
| TypeID | The method by which the reaction is controlled. | |
| Fraction | This Reaction is based on species fraction reacted | |
| msReacted | This Reaction is based on species mass reacted | |
| mlReacted | This Reaction is based on species moles reacted | |
| msFinalConc | This Reaction is based on species mass concentration | |
| mlFinalConc | This Reaction is based on species mole concentration | |
| msFinalElemConc | This Reaction is based on elemental mass concentration | |
| mlFinalElemConc | This Reaction is based on elemental mole concentration | |
| msFinalFrac | This Reaction is based on species mass fraction | |
| mlFinalFrac | This Reaction is based on species mole fraction | |
| msFinalElemFrac | This Reaction is based on elemental mass fraction. Available from Build 139.32925. | |
| mlFinalFinalFrac | This Reaction is based on elemental mole fraction. Available from Build 139.32925. | |
| msFinalRatio | This Reaction is based on species mass Ratio of Product:Reactant | |
| mlFinalRatio | This Reaction is based on species mole Ratio of Product:Reactant | |
| msFinalFlow | This Reaction is based on species mass remained | |
| mlFinalFlow | This Reaction is based on species moles remained | |
| Equilibrium | This Reaction is based on concentration equilibrium constant | |
| UserCalc | This Reaction is based on User Properties Calculation (part of the configuration file) | |
| SpCalc | This Reaction is based on User Species Calculation (part of the configuration file) | |
| SpMdlProp | This Reaction is based on Species Model Properties (Part of the Standard or User Model Properties such as Bayer3 for Alumina) | |
| Extent.Description / Extent.Desc | Display | The method by which the reaction is controlled and the species that is used for the control. For example: Fractional Extent: FeSO4(aq) means that the user defines the fraction of FeSO4(aq) (which is a Reactant) that must react. |
| Extent.ShortDesc | Display | A shorter version of the Extent.Description. For example: Frac: FeSO4(aq) means that the user defines the fraction of FeSO4(aq) (which is a Reactant) that must react. |
| Extent.Type | Strict | The unit will display a warning if the Achieved extent does NOT match the required extent. NB, for simultaneous reactions, user should change this to Target. See also Hints and Comments. |
| Target | The unit will NOT display a warning if the achieved extent is different from the required extent, i.e. the required extent is a target only, it is not essential that it is achieved. | |
| <Default> | The individual reaction will use the overall Extent Type (Strict or Target) specified in Settings on the main RB tab. | |
| Extent.Species | Display | Shows the species that is used for the extent control. |
Reaction Extent Data Fields | ||
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The following fields will change depending on the Extent type chosen for the reaction in the reaction file (the user cannot change the extent type in the Access Window). Each type is described individually.
| ||
| 1. Fractional Extent (only available in RB, not CRB) | ||
| Extent.Required (Rct/Set) | Input | The required Extent of the reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set).
|
| Extent.Achieved | Calc | The actual reaction extent achieved, based on availability of unlocked reactants. See also Hints and Comments. Note that the fraction achieved maybe limited if "LimitFractionReacted" option has been enabled on RB tab page. |
| Extent.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the extent species which could be reacted in the forward direction based on availability of unlocked reactants. |
| Extent.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the extent species which could be reacted in the reverse direction based on availability of unlocked reactants. |
| Extent.Error | Calc | The difference between what is achieved and what is required as defined by the user. Extent.Error = Extent.Achieved - Extent.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = Extent.Error/Extent.Required |
| 2. Amount Reacted | ||
| Reacted.Required or ReactedMl.Required (Rct/Set) |
Input | The reacted amount of the specified compound after this reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| Reacted.Achieved or ReactedMl.Achieved |
Calc | The actual reacted amount of the compound. |
| Reacted.FwdLimit or ReactedMl.FwdLimit |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum amount of the extent species which could be reacted in the forward direction based on availability of unlocked reactants. |
| Reacted.RevLimit or ReactedMl.RevLimit |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum amount of the extent species which could be reacted in the reverse direction based on availability of unlocked reactants. |
| Reacted.Error or ReactedMl.Error |
Calc | The difference between what is achieved and what is required as defined by the user. Reacted.Error = Reacted.Achieved - Reacted.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = Reacted.Error/Reacted.Required |
| 3. Mass or Mole Ratio | ||
| Ratio.Required (Rct/Set) | Input | The required ratio, either mass or moles, of the product to the reactant. The value is either typed in the reaction file (Rct) or overridden in the access window (Set). |
| Ratio.Actual | Calc | The actual ratio of the product to the reactant after the current reaction has been solved. Note: if more reactions are present after this, the ratio of the compounds in the outlet stream may differ due to further reactions. |
| Ratio.Final | Calc | The actual ratio of the product to the reactant after ALL reactions (and sinks and HX) have been solved. |
| Ratio.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The ratio of the specified species which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| Ratio.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The ratio of the specified species which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| Ratio.Error | Calc | The difference between what is achieved and what is required as defined by the user. Ratio.Error = Ratio.Actual - Ratio.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = Ratio.Error/Ratio.Required |
| 4. Equilibrium | ||
| K.Required (Rct/Set) | Input | The required equilibrium constant, k, of the reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| K.Actual | Calc | The equilibrium constant after the current reaction has been solved. Note: if more reactions are present after this, the equilibrium constant in the outlet stream may differ due to further reactions. |
| K.Final | Calc | The actual equilibrium constant calculated by the solver after ALL reactions (and sinks and HX) have been solved. |
| K.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The value of the equilibrium constant which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| K.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The value of the equilibrium constant which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| K.Error | Calc | The difference between what is achieved and what is required as defined by the user. K.Error = K.Actual - K.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = K.Error/K.Required |
| 5. Final Conc: Species(phase) (Mass or Mole concentration) | ||
| Conc.Required or ConcMl.Required (Rct/Set) |
Input | The final concentration of the extent species after this reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). The concentration will be measured at either the user specified temperature (Conc_MeasTemp) or FinalT. |
| Conc.MeasTemp or ConcMl.MeasTemp |
Display | The user specified temperature. If '*' is present, it means user has not specified a temperature and the concentration will be given at Final Temperature. |
| Conc.Actual (@T) or ConcMl.Actual (@T) |
Calc | The actual concentration of the species after this reaction step at Conc_MeasTemp. Note: if more reactions are present after this, the concentration of the species in the outlet stream may differ due to further reactions. |
| Conc.Final (@T) or ConcMl.Final (@T) |
Calc | The final concentration of the species after ALL reactions (and sinks and HX) have taken place. This concentration may differ from what the user has specified. |
| Conc.FwdLimit (@T) or ConcMl.FwdLimit (@T) |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The concentration of the extent species which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. Note: If limits are calculated at FinalT, then limits can change as FinalT changes (e.g. if more or less actually reacts). |
| Conc.RevLimit (@T) or ConcMl.RevLimit (@T) |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The concentration of the extent species which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. Note: If limits are calculated at FinalT, then limits can change as FinalT changes (e.g. if more or less actually reacts). |
| Conc.Error (@T) or ConcMl.Error (@T) |
Calc | The difference between what is achieved and what is required as defined by the user. Conc.Error = Conc.Actual - Conc.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = Conc.Error/Conc.Required |
| 6. Final Elem Conc: Species(phase) (Mass or Mole concentration) | ||
| ElemConc.Required or ElemConcMl.Required (Rct/Set) |
Input | The final concentration of the specified element after this reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). The concentration will be measured at either the user specified temperature (ElemConc.MeasTemp) or FinalT. |
| ElemConc.MeasTemp or ElemConcMl.MeasTemp |
Display | The user specified temperature. If '*' is present, it means user has not specified a temperature and the elemental concentration will be given at Final Temperature. |
| ElemConc.Actual (@T) or ElemConcMl.Actual (@T) |
Calc | The actual elemental concentration after this reaction step at ElemConc.MeasTemp. Note: if more reactions are present after this, the elemental concentration in the outlet stream may differ due to further reactions. |
| ElemConc.Final (@T) or ElemConcMl.Final (@T) |
Calc | The final elemental concentration after ALL reactions (and sinks and HX) have taken place. This concentration may differ from what the user has specified. |
| ElemConc.FwdLimit (@T) or ElemConcMl.FwdLimit (@T) |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The concentration of the specified element which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. Note: If limits are calculated at FinalT, then limits can change as FinalT changes (e.g. if more or less actually reacts). |
| ElemConc.RevLimit (@T) or ElemConcMl.RevLimit (@T) |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The concentration of the specified element which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. Note: If limits are calculated at FinalT, then limits can change as FinalT changes (e.g. if more or less actually reacts). |
| ElemConc.Error (@T) or ElemConcMl.Error (@T) |
Calc | The difference between what is achieved and what is required as defined by the user. ElemConc.Error = ElemConc.Actual - ElemConc.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = ElemConc.Error/Conc.Required |
| 7. Final Fraction This can be either Mass or Mole fraction of all phases or of the species phase. | ||
| Fraction.Required (Rct/Set) | Input | The final fraction remaining of the specified compound after this reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| Fraction.Actual | Calc | The actual fraction remaining of the compound after this reaction step. Note: if more reactions are present after this, the final fraction of the compound in the outlet stream may differ due to further reactions. |
| Fraction.Final | Calc | The final fraction of the compound remaining after ALL reactions have taken place. This fraction remaining may differ from what the user has specified. |
| Fraction.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The fraction of the extent species which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| Fraction.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The fraction of the extent species which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| Fraction.Error | Calc | The difference between what is achieved and what is required as defined by the user. Fraction.Error = Fraction.Actual - Fraction.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = Fraction.Error/Fraction.Required |
| 8. Final Flow This can be either Mass or Mole flow of the species. | ||
| FinalFlow.Required or FinalFlowMl.Required(Rct/Set) |
Input | The final remaining flow of the specified compound after this reaction step, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| FinalFlow.Actual or FinalFlowMl.Actual |
Calc | The actual remaining flow of the compound after this reaction step. Note: if more reactions are present after this, the final flow of the compound in the outlet stream may differ due to further reactions. |
| FinalFlow.Final or FinalFlowMl.Final |
Calc | The final flow of the compound remaining after ALL reactions have taken place. This flow remaining may differ from what the user has specified. |
| FinalFlow.FwdLimit or FinalFlowMl.FwdLimit |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The flow of the extent species which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| FinalFlow.RevLimit or FinalFlowMl.RevLimit |
Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The flow of the extent species which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| FinalFlow.Error or FinalFlowMl.Error |
Calc | The difference between what is achieved and what is required as defined by the user. Fraction.Error = FinalFlow.Actual - FinalFlow.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = FinalFlow.Error/FinalFlow.Required |
| 9. User Calc | ||
| XXX.Required (Rct/Set) | Input | The user specified desired result of user calculation XXX after this reaction step, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| XXX.Actual | Calc | The actual result of user calculation XXX after this reaction step. Note: if more reactions are present after this, the final result of the calculation in the outlet stream may differ due to further reactions. |
| XXX.Final | Calc | The final result of user calculation XXX after ALL reactions have taken place. This result may differ from what the user has specified. |
| XXX.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The result of user calculation XXX which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| XXX.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The result of user calculation XXX which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| XXX.Error | Calc | The difference between what is achieved and what is required as defined by the user. XXX.Error = XXX.Actual - XXX.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = XXX.Error/XXX.Required |
| 10. Species (Sp) Calc | ||
| V (View) can be M (Mass), QM (Mass Flow), MF (Mass Fraction), Ml (Moles), QMl (Molar Flow), MlF (Mole Fraction), Vl (Volume), QVl (Volume Flow), VlF (Volume Fraction), NVl (Normal Volume), NQVl (Normal Volume Flow), NVlF (Normal Volume Fraction), Cnc (Concentration), Cnc25 (Concentration @ 25°C), CncMl (Molar Concentration), CncMl25 (Molar Concentration @ 25°C), CncEq (Equivalent Concentration), CncEq25 (Equivalent Concentration @ 25°C) or Mll (Molality). B (Basis) can be blank (All), Ph (Phase) or IPh (IPhase). | ||
| V:B.YYY.Required (Rct/Set) | Input | The user specified desired result of species calculation YYY after this reaction step, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| V:B.YYY.Actual | Calc | The actual result of species calculation YYY after this reaction step. Note: if more reactions are present after this, the final result of the calculation in the outlet stream may differ due to further reactions. |
| V:B.YYY.Final | Calc | The final result of species calculation YYY after ALL reactions have taken place. This result may differ from what the user has specified. |
| V:B.YYY.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The result of species calculation YYY which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| V:B.YYY.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The result of species calculation YYY which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| V:B.YYY.Error | Calc | The difference between what is achieved and what is required as defined by the user. V:B.YYY.Error = V:B.YYY.Actual - V:B.YYY.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = V:B.YYY.Error/V:B.YYY.Required |
| 11. Species (Sp) Model Property | ||
| SpModel (Species Model) can be Standard and any other species model used in the project such as Bayer3 or Potash. | ||
| SpModel.ZZZ.Required (Rct/Set) | Input | The user specified desired result of species model property ZZZ after this reaction step, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| SpModel.ZZZ.Actual | Calc | The actual result of species model property ZZZ after this reaction step. Note: if more reactions are present after this, the final result of the calculation in the outlet stream may differ due to further reactions. |
| SpModel.ZZZ.Final | Calc | The final result of species model property ZZZ after ALL reactions have taken place. This result may differ from what the user has specified. |
| SpModel.ZZZ.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The result of species model property ZZZ which could be achieved by reacting in the forward direction as much as possible based on availability of unlocked reactants. |
| SpModel.ZZZ.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The result of species model property ZZZ which could be achieved by reacting in the reverse direction as much as possible based on availability of unlocked reactants. |
| SpModel.ZZZ.Error | Calc | The difference between what is achieved and what is required as defined by the user. SpModel.ZZZ.Error = SpModel.ZZZ.Actual - SpModel.ZZZ.Required |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = SpModel.ZZZ.Error/SpModel.ZZZ.Required |
| 12. Dynamic Fraction (only available in CRB in dynamic projects) | ||
| FracForTimePeriod (Rct/Set) | Input | The required Extent of the reaction for the specified TimePeriod, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| TimePeriod (Rct/Set) | Input | The time period required to achieve the specified extent of reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| FracPerIteration / FracPerStep | Calc | The calculated fractional extent required in a single time step, based on the FracForTimePeriod, TimePeriod and time step. See Extents - Dynamic Fraction for more information. |
| FracPerIteration.Achieved / FracPerStep.Achieved | Calc | The actual reaction extent achieved in the previous time step, based on availability of unlocked reactants. See also Hints and Comments. |
| FracPerStep.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the extent species which could be reacted in a single time step in the forward direction based on material present. |
| FracPerStep.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the extent species which could be reacted in a single time step in the reverse direction based on material present. |
| FracPerStep.Error | Calc | The difference between what is achieved and what is required as defined by the user. FracPerStep.Error = FracPerStep.Achieved - FracPerStep |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = FracPerStep.Error/FracPerStep |
| 13. Dynamic Rate (only available in CRB in dynamic projects) | ||
| Extent.FracAvail (Rct/Set) | Input | The required Extent of the reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| Extent.Rate (Rct/Set) | Input | The required fractional rate of the reaction, either the value typed in the reaction file (Rct) or overridden in the access window (Set). |
| FracPerIteration / FracPerStep | Calc | The calculated fractional extent required in a single time step, based on the Extent.FracAvail, Extent.Rate and time step. See Extents - Dynamic Rate for more information. |
| FracPerIteration.Achieved / FracPerStep.Achieved | Calc | The actual reaction extent achieved in the previous time step, based on availability of unlocked reactants. See also Hints and Comments. |
| FracPerStep.FwdLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the extent species which could be reacted in a single time step in the forward direction based on material present. |
| FracPerStep.RevLimit | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the extent species which could be reacted in a single time step in the reverse direction based on material present. |
| FracPerStep.Error | Calc | The difference between what is achieved and what is required as defined by the user. FracPerStep.Error = FracPerStep.Achieved - FracPerStep |
| Extent.RelError | Calc | The relative extent error. Extent.RelError = FracPerStep.Error/FracPerStep |
| Report Species The following fields give the mass and molar change for the single reportable species in the reaction. This is always the first reactant species. Note: The user may display the mass and/or molar change for ALL species in the reaction by changing the SpChangeInfo selection on the main RB tab. | ||
| msStart | Calc | Only visible in CRB. The mass of the report species present in the content just prior to the CRB being evaluated (after feed from the current step is added to the previous content). |
| ReactingMassPerIteration / ReactingMassPerStep / msXferPerIteration / msXferPerStep |
Calc | Only visible in CRB. The mass of the report species which was reacted in the current time step. |
| mlStart | Calc | Only visible in CRB. The number of moles of the report species present in the content just prior to the CRB being evaluated (after feed from current step is added to the previous content). |
| ReactingMolesPerIteration / ReactingMolesPerStep / mlXferPerIteration / mlXferPerStep |
Calc | Only visible in CRB. The number of moles of the report species which were reacted in the current time step. |
| Xfer.ReportSpecies / Xfer.Species | Display | Shows the species that is used for reporting Xfer mass, Xfer moles and Xfer fraction. This is always the first species on the LHS of the reaction. Refer to HoR.ReportSpecies for various HoR results. If one of the Reaction Limits options are enabled, this will be shown under the table described below. |
Reaction Limit Data Fields | ||
| The following 15 fields may be displayed as a table depending on the Reaction Limit options chosen. | ||
| FwdLimit.QmReqd | Input/Calc | Only visible as an input field if LimitAmountReacted option has been set to AsMass - Fwd & Rev or AsMass - Forward on RB tab page. May still be displayed if another LimitAmountReacted option is chosen. The maximum mass flow of the Xfer report species which will be allowed to react in the forward direction. The value must be >= 0. |
| FwdLimit.QMlReqd | Input/Calc | Only visible as an input field if LimitAmountReacted option has been set to AsMoles - Fwd & Rev or AsMoles - Forward on RB tab page. May still be displayed if another LimitAmountReacted option is chosen. The maximum molar flow of the Xfer report species which will be allowed to react in the forward direction. The value must be >= 0. |
| FwdLimit.FracReqd | Input | Only visible if LimitFractionReacted option has been set to Forward or Fwd & Rev on RB tab page. The maximum fraction of the Xfer report species which will be allowed to react in the forward direction. The value must be >= 0 and <= 100%. |
| RevLimit.QmReqd | Input/Calc | Only visible as an input field if LimitAmountReacted option has been set to AsMass - Fwd & Rev or AsMass - Reverse on RB tab page. May still be displayed if another LimitAmountReacted option is chosen. The maximum mass flow of the Xfer report species which will be allowed to react in the reverse direction. The value must be <= 0. |
| RevLimit.QMlReqd | Input/Calc | Only visible as an input field if LimitAmountReacted option has been set to AsMoles - Fwd & Rev or AsMoles - Reverse on RB tab page. May still be displayed if another LimitAmountReacted option is chosen. The maximum molar flow of the Xfer report species which will be allowed to react in the reverse direction. The value must be <= 0. |
| RevLimit.FracReqd | Input | Only visible if LimitFractionReacted option has been set to Reverse or Fwd & Rev on RB tab page. The maximum fraction of the Xfer report species which will be allowed to react in the reverse direction. The value must be <= 0. |
| Xfer.MassFlow / Xfer.Qm | Calc | The mass flow of the Xfer report species which is reacted. The sign will be positive for a reaction proceeding in the forward direction and negative for a reaction proceeding in the reverse direction, since the Xfer report species will always be on the LHS of the reaction. |
| Xfer.MoleFlow / Xfer.QMl | Calc | The molar flow of the Xfer report species which is reacted. The sign will be positive for a reaction proceeding in the forward direction and negative for a reaction proceeding in the reverse direction, since the Xfer report species will always be on the LHS of the reaction. |
| Xfer.Frac | Calc | The fraction of the Xfer report species which is reacted. The sign will be positive for a reaction proceeding in the forward direction and negative for a reaction proceeding in the reverse direction, since the Xfer report species will always be on the LHS of the reaction. |
| FwdLimit.Qm | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum mass flow of the Xfer report species which could be reacted in the forward direction based on material present. |
| FwdLimit.QMl | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum molar flow of the Xfer report species which could be reacted in the forward direction based on material present. |
| FwdLimit.Frac | Calc | OOnly visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the Xfer report species which could be reacted in the forward direction based on material present. |
| RevLimit.Qm | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum mass flow of the Xfer report species which could be reacted in the reverse direction based on material present. |
| RevLimit.QMl | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum molar flow of the Xfer report species which could be reacted in the reverse direction based on material present. |
| RevLimit.Frac | Calc | Only visible if ShowReactionLimits option has been enabled on RB tab page. The maximum fraction of the Xfer report species which could be reacted in the reverse direction based on material present. |
| FwdLimit.Species | Display | Only visible if ShowReactionLimits option has been enabled on RB tab page. Shows the species that is limiting the reaction proceeding in the forward direction. This will be one of the species on the LHS of the reaction. |
| RevLimit.Species | Display | Only visible if ShowReactionLimits option has been enabled on RB tab page. Shows the species that is limiting the reaction proceeding in the reverse direction. This will be one of the species on the RHS of the reaction. |
Heat of Reaction Data Fields | ||
| Heat of Reaction | ||
| HoR.Description / HoR.Desc | Display | Description of the HoR option and species used. Display is "No HoR override" if user does not specify a HoR. |
| HoR.ReportSpecies / HoR.Species | Display | Shows the species that is used for reporting various HoR results. This species is the specified HoR species. If a HoR override is not specified, then this is the first species on the LHS of the reaction (same as Xfer.ReportSpecies). |
| HoR.MassFlow / HoR.Qm | Calc | The mass flow of the HoR report species which is reacted/produced. The sign will be positive for a reaction proceeding in the forward direction and negative for a reaction proceeding in the reverse direction, regardless of whether the HoR report species is a reactant or product species. |
| HoR.MoleFlow / HoR.QMl | Calc | The molar flow of the HoR report species which is reacted/produced. The sign will be positive for a reaction proceeding in the forward direction and negative for a reaction proceeding in the reverse direction, regardless of whether the HoR report species is a reactant or product species. |
| The following fields are only visible if the user has enabled the Heat of Reaction Override in the reaction file. The values for HoRRefT and HoRRefP will depend on user selection of Custom, Standard, Feed or Product for the HoR reference in the reaction file. | ||
| HoRRefT / HoR.RefT | Display | The reference temperature for the HOR specified by the user. |
| HoRRefP / HoR.RefP | Display | The reference pressure for the HOR specified by the user. |
| [email protected] (Rct/Set) | Input | Only available if the user has chosen to specify the HoR on a mass basis in the reaction editor. The required Heat Of Reaction value of the reaction at reference conditions on a mass basis, either the value typed in the reaction file (Rct) or changed in the access window (Set). If user requires the value to revert back to that of the reaction file value, simply enter * into the field and press OK. |
| [email protected] (Rct/Set) | Input | Only available if the user has chosen to specify the HoR on a mole basis in the reaction editor. The required Heat Of Reaction value of the reaction at reference conditions on a mole basis, either the value typed in the reaction file (Rct) or changed in the access window (Set). If user requires the value to revert back to that of the reaction file value, simply enter * into the field and press OK. |
| The following HoR fields are all related to Heats of Reactions (include HoR in tag) and are not shown if OverrideProductT is selected. | ||
| At Reaction Pressure | ||
| msdH@0 / HoR@0 | Calc | The Heat of Reaction per unit mass of report species at 0°C and Reaction Pressure. |
| msdH@Fd / HoR@Fd | Calc | Only visible if Energy Info is set to Feed Info, Feed & Product Info or All Energy Info. The Heat of Reaction per unit mass of report species at the Feed temperature and Reaction Pressure. HoR@Fd = HoR@Ref + Integral of Cp from Ref to Feed T. (mass based) |
| msdH@Pr / HoR@Pr | Calc | Only visible if Energy Info is set to Product Info, Feed & Product Info or All Energy Info. The Heat of Reaction per unit mass of report species at the Product temperature and Reaction Pressure. HoR@Pr = HoR@Ref + Integral of Cp from Ref to Product T. (mass based) |
| mldH@0 / mlHoR@0 | Calc | The Heat of Reaction per unit mole of report species at 0°C and Reaction Pressure. |
| mldH@Fd / mlHoR@Fd | Calc | Only visible if Energy Info is set to Feed Info, Feed & Product Info or All Energy Info. The Heat of Reaction per mole of report species at the Feed temperature and Reaction Pressure. mlHoR@Fd = mlHoR@Ref + Integral of Cp from Ref to Feed T (mole based). |
| mldH@Pr / mlHoR@Pr | Calc | Only visible if Energy Info is set to Product Info, Feed & Product Info or All Energy Info. The Heat of Reaction per mole of report species at the Product temperature and Reaction Pressure. mlHoR@Pr = mlHoR@Ref + Integral of Cp from Ref to Product T (mole based). |
| totdH@0 / HsGain@0 | Calc | The total change in enthalpy for this specific reaction at 0°C and Reaction Pressure. |
| totdH@Fd / HsGain@Fd | Calc | Only visible if Energy Info is set to Feed Info, Feed & Product Info or All Energy Info. The total change in enthalpy for this specific reaction at Feed temperature and Reaction Pressure. |
| totdH@Pr / HsGain@Pr | Calc | Only visible if Energy Info is set to Product Info, Feed & Product Info or All Energy Info. The total change in enthalpy for this specific reaction at Product temperature and Reaction Pressure. |
| The following fields will only be visible if Energy Info list is set to Reference Info or All Energy Info. | ||
| At Reference (0°C 101.325kPa No Partial Pressure) | ||
| msdH@Ref / HoR@Ref | Calc | The Heat of Reaction per unit mass of report species at the reference conditions, 0°C and 101.325kPa. |
| mldH@Ref / mlHoR@Ref | Calc | The Heat of Reaction per mole of report species at the reference conditions, 0°C and 101.325kPa. |
| totdH@Ref / HsGain@Ref | Calc | The total change in enthalpy for this specific reaction at the reference conditions, 0°C and 101.325kPa.. |
| The following fields will only be visible if Energy Info is set to User Defined Info or All Energy Info. | ||
| At User Defined Temperature and Pressure | ||
| msdH / HoR@UsrDef | Calc | The change in enthalpy / kg of report species that is reacted. Calculated using Heat of formation values defined in the species database (SysCAD.93.db3) file @ user defined temperature (UsrDefT) and user defined pressure (UsrDefP), unless Heat of Reaction value is specified in the Rqd_dH field. |
| mldH / mlHoR@UsrDef | Calc | The change in enthalpy / kgmol of report species that is reacted. Calculated using Heat of formation values defined in the species database (SysCAD.93.db3) file @ user defined temperature (UsrDefT) and user defined pressure (UsrDefP), unless Heat of Reaction value is specified in the Rqd_dH field. |
| totdH / HsGain@UsrDef | Calc | The total change in enthalpy for this specific reaction at user specified temperature (UsrDefT) and user defined pressure (UsrDefP). |
Species Change / Requirements Data Fields | ||
| The following fields will only be visible if the SpChangeInfo field is set to All Species - Mass or All Species - Both. | ||
| MsChg... | ||
| SpeciesX | Calc | Actual mass of species X being consumed or produced. Reactants will be negative numbers, products will be positive numbers. |
| The following fields will only be visible if the SpChangeInfo field is set to All Species - Molar or All Species - Both. | ||
| MlChg... | ||
| SpeciesX | Calc | Actual moles of species X being consumed or produced. Reactants will be negative numbers, products will be positive numbers. |
| The following fields will only be visible if the ShowSpRequirements field is set to AsMass - All, AsMass - Select, AsBoth - All or AsBoth - Select. | ||
| Estimated Species Requirements (Mass Basis) | ||
| MsReqd... | ||
| SpeciesX | Calc | The total mass required of species X in order to satisfy the specified reaction extent. Reactants will be positive numbers, products will be negative numbers. |
| The following fields will only be visible if the ShowSpRequirements field is set to AsMoles - All, AsMoles - Select, AsBoth - All or AsBoth - Select. | ||
| Estimated Species Requirements (Mole Basis) | ||
| MlReqd... | ||
| SpeciesX | Calc | The total moles required of species X in order to satisfy the specified reaction extent. Reactants will be positive numbers, products will be negative numbers. |