Reaction Block - Individual Reactions

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Navigation: Models ➔ Sub-Models ➔ Reaction Block (RB) ➔ Individual Reactions

Reaction Format RB Data Section RB Sub Model (Model Theory)
Reaction Editor Text File Format Reaction Block
(RB) Summary
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.

Display Additional Reaction Information

Users may display additional information for the reactions by changing settings on the RB tab. This will display the additional information for ALL individual reactions and, in the case of the Energy and Species Requirement options, for the overall Reaction Block.

The image on the right shows ALL of the information that may be displayed for each individual reaction if All Energy Info (EnergyInfo), All Species - Both (SpChangeInfo) and AsBoth - All (ShowSpRequirements) have been selected for extra information, AND both ShowReactionLimits and ShowReactionSummary have been enabled AND the 'All Fields' button has been clicked. (Normally hidden fields are shown with a red cross on the left hand side)

RB Extra Energy and Species info 139.png RB Individual Reaction3 139.png

Button Small 1.png
EnergyInfo Displays extra information about the energy for the Overall Reaction Block AND each Individual Reaction. Options include:
  • Basic Info Only
  • User Defined Info
  • Feed Info
  • Product Info
  • Feed and Product Info
  • Reference Info
  • All Energy Info

Please refer to Reaction Block (RB) - RB Data Section for an explanation of the options.

Button Small 2.png
SpChangeInfo Displays extra information about the amount of each species reacted or produced in each Individual Reaction. Options include:
  • Basic Info Only
  • All Species - Mass
  • All Species - Molar
  • All Species - Both

Please refer to Reaction Block (RB) - RB Data Section for an explanation of the options.

Button Small 3.png
ShowReactionLimits Only available in Build 137 or later. If this is enabled, then each individual reaction will display additional information about the maximum mass and molar changes that are possible with the reaction in the forward and reverse directions, based on the available amounts of reaction species.
Button Small 4.png
ShowSpRequirements Only available in Build 137 or later. Displays extra information about the amount of each species required to meet the required extent for the Overall Reaction Block AND Individual Reaction. Options include:
  • Off
  • AsMass - All
  • AsMass - Select
  • AsMoles - All
  • AsMoles - Select
  • AsBoth - All
  • AsBoth - Select

Please refer to Reaction Block (RB) - RB Data Section for an explanation of the options.

Button Small 5.png
ShowReactionSummary If this is enabled, then each individual reaction for ALL reaction blocks in the project will display additional information about the Mass and Molar changes associated with the species in that reaction.

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:
  1. If a single number is displayed this means the reaction is sequential and the number stands for the order in which it is reacted.
  2. If the field displays something like this: 2 (1 of 3 Sim), then it means the reaction will solve in sequence 2, and it is part of a set of 3 simultaneous reactions.
State Display Shows the status of the individual reaction.
Index Display Only available in Build 137 or later. Reaction Index. Useful for sorting the reactions in reports
TypeID The method by which the reaction is controlled. (Some options are only available in Build 137 or later)
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
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 Only available in Build 138 or later. 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.
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.
Notes:
  1. For each type the required extent may be the value specified in the reaction file (Rct), or the user may change the extent in SysCAD (Set), in which case the field background colour will change to Yellow. If '*' is entered here, default value as specified in the reaction file will be used.
  2. If any species is a Reactant and it has LockUp, then the locked up portion is NOT be available for reaction, unless IgnoreLockup has been enabled. In this case the Achieved or Actual results are based on the unlocked portion only.
  3. If the reaction is part of a simultaneous set of reactions, then the required extent might not be achieved individually.
  4. The Extent Error is calculated after the reaction step, NOT at the final conditions.
1. Fractional Extent (only available in RB, not CRB)
Extent.Required / Extent (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).
  • Please note that the syntax for this tag was ["xxxx.RB.R1.Extent"] in Build 136 or earlier. Since SysCAD 137, this tag has a new syntax: ["xxxx.RB.R1.Extent.Required (%)"]. Normally either syntax would work in the project, however, if the tag is to be used in a controller or reference file such as PGM or MP file, the cross-reference indicators would only work on the correct syntax. (ie, for 137, the syntax must include the .Required part)
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 available in Build 137 or later. 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 available in Build 137 or later. 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 Only available in Build 137 or later. The relative extent error. Extent.RelError = Extent.Error/Extent.Required
2. Amount Reacted (Only available in Build 137 or later)
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 available in Build 137 or later. 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 available in Build 137 or later. 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.
Extent.Error Calc Only available in Build 136 or earlier. The difference between what is achieved and what is required as defined by the user, expressed as a fraction. Extent.Error = Ratio.Actual - Ratio.Required
Ratio.Error Calc Only available in Build 137 or later. The difference between what is achieved and what is required as defined by the user. Ratio.Error = Ratio.Actual - Ratio.Required
Extent.RelError Calc Only available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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.
Extent.Error Calc Only available in Build 136 or earlier. The difference between what is achieved and what is required as defined by the user, expressed as a fraction. Extent.Error = K.Actual - K.Required
K.Error Calc Only available in Build 137 or later. The difference between what is achieved and what is required as defined by the user. K.Error = K.Actual - K.Required
Extent.RelError Calc Only available in Build 137 or later. The relative extent error. Extent.RelError = K.Error/K.Required
5. Final Conc: Species(phase) (Mass or Mole concentration. Note that mole concentration is only available in Build 137 or later.)
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 available in Build 137 or later. 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 (eg. if more or less actually reacts).
Conc.RevLimit (@T) or
ConcMl.RevLimit (@T)
Calc Only available in Build 137 or later. 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 (eg. if more or less actually reacts).
Extent.Error Calc Only available in Build 136 or earlier. The difference between what is achieved and what is required as defined by the user, expressed as a fraction. Extent.Error = Conc.Actual - Conc.Required
Conc.Error (@T) or
ConcMl.Error (@T)
Calc Only available in Build 137 or later. The difference between what is achieved and what is required as defined by the user. Conc.Error = Conc.Actual - Conc.Required
Extent.RelError Calc Only available in Build 137 or later. The relative extent error. Extent.RelError = Conc.Error/Conc.Required
6. Final Elem Conc: Species(phase) (Mass or Mole concentration, only available in Build 137 or later.)
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 (eg. 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 (eg. 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 available in Build 137 or later. 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 available in Build 137 or later. 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.
Extent.Error Calc Only available in Build 136 or earlier.The difference between what is achieved and what is required as defined by the user. Extent.Error = Fraction.Actual - Fraction.Required
Fraction.Error Calc Only available in Build 137 or later. The difference between what is achieved and what is required as defined by the user. Fraction.Error = Fraction.Actual - Fraction.Required
Extent.RelError Calc Only available in Build 137 or later. The relative extent error. Extent.RelError = Fraction.Error/Fraction.Required
8. Final Flow This can be either Mass or Mole flow of the species. (Only available in Build 137 or later.)
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 (Only available in Build 137 or later.)
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 (Only available in Build 137 or later.)
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 (Only available in Build 137 or later.)
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 available in Build 137 or later. 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 available in Build 137 or later. 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.
Extent.Error Calc Only available in Build 136 or earlier. The difference between what is achieved and what is required as defined by the user. Extent.Error = FracPerIteration.Achieved - FracPerIteration
FracPerStep.Error Calc Only available in Build 137 or later. The difference between what is achieved and what is required as defined by the user. FracPerStep.Error = FracPerStep.Achieved - FracPerStep
Extent.RelError Calc Only available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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.
Extent.Error Calc Only available in Build 136 or earlier. The difference between what is achieved and what is required as defined by the user. Extent.Error = FracPerIteration.Achieved - FracPerIteration
FracPerStep.Error Calc Only available in Build 137 or later. The difference between what is achieved and what is required as defined by the user. FracPerStep.Error = FracPerStep.Achieved - FracPerStep
Extent.RelError Calc Only available in Build 137 or later. 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.
In Build 136 or earlier, this is normally the first reactant species. However, if the user overrides the Heat of Reaction, then the report species is always the species for which the user Heat of Reaction is specified.
In Build 137 or later, 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.
Report.Species Display Only available in Build 136 or earlier. Shows the species that is used for reporting reacting moles, reacting mass and 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.
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.
ReactingMass / msXfer Calc Only available in Build 136 or earlier. The mass flow of the 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 report species is a reactant or product species.
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.
ReactingMoles / mlXfer Calc Only available in Build 136 or earlier. The mole flow of the 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 report species is a reactant or product species.
Xfer.ReportSpecies / Xfer.Species Display Only available in Build 137 or later. 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.
The following 15 fields may be displayed as a table depending on the Reaction Limit options chosen.
FwdLimit.QmReqd Input/Calc Only available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 Only available in Build 137 or later. 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 Only available in Build 137 or later. 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 Only available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 Only available in Build 137 or later. 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 forward direction based on material present.
RevLimit.Qm Calc Only available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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 available in Build 137 or later. 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
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 Only available in Build 137 or later. 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 Only available in Build 137 or later. 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 Only available in Build 137 or later. 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.
HOR@RefRqd / Rqd_dH (Rct/Set) Input Only available in Build 136 or earlier. The required Heat Of Reaction value of the reaction at reference conditions, 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 units are based on the choice in the reaction editor, either per mole or per mass basis.
HoR@Ref.Reqd (Rct/Set) Input Only available in Build 137 or later and 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.
mlHoR@Ref.Reqd (Rct/Set) Input Only available in Build 137 or later and 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 (0C 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 degrees C and 101.325kPa.
mldH@Ref / mlHoR@Ref Calc The Heat of Reaction per mole of report species at the reference conditions, 0 degrees C and 101.325kPa.
totdH@Ref / HsGain@Ref Calc The total change in enthalpy for this specific reaction at the reference conditions, 0 degrees 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 SysCAD.mdb file @ user specified temperature (UsrDefT), 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 SysCAD.mdb file @ user specified temperature (UsrDefT), 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).
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.(Only available in Build 137 or later).
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.(Only available in Build 137 or later).
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.