From 10b06444b6c2f76b306e10f4858c4341498d77ac Mon Sep 17 00:00:00 2001 From: "Gerhard R Wittreich, P.E" Date: Tue, 12 May 2020 17:46:30 -0400 Subject: [PATCH 1/8] Update output.md Updated Species Data section --- docs/output.md | 21 ++++++++++++++------- 1 file changed, 14 insertions(+), 7 deletions(-) diff --git a/docs/output.md b/docs/output.md index 8174384..0f0e9a4 100644 --- a/docs/output.md +++ b/docs/output.md @@ -24,15 +24,22 @@ before *.out*. ## Species data -1. **species.out**: Lists the species supplied in the input starting with +1. **species.out**: +- Lists the species supplied in the input starting with species in gas phase, followed by species in bulk phase and surface phases. +- Provides specie's name, phase, atomic composition, and fractional surface +coverage (if a surface species) -2. **Hform.out**: Lists the dimensionless formation enthalpies (H/RT) of the -species at the input temperature. These are calculated from the NASA -polynomials specified in the input. +2. **Hform.out**: +- Lists the dimensionless formation enthalpies (H/RT) of the +species at the input temperature. +- These are calculated from the NASA polynomials specified in the input. +- Note: These values are calculated assuming no coverage effects. -3. **Sform.out**: Lists the dimensionless standard entropies (S/R) of the -species. These are calculated from the NASA polynomials specified in the input. +3. **Sform.out**: +- Lists the dimensionless standard entropies (S/R) of the species. +- These are calculated from the NASA polynomials specified in the input. +- Note: These values are calculated assuming no coverage effects. ## Reaction data @@ -93,4 +100,4 @@ execution time, and any warnings and error messages. any run time messages, warnings and error messages. 2. **console or screen**: Status of the simulation such as execution time, and - any run time messages, warnings and error messages. \ No newline at end of file + any run time messages, warnings and error messages. From a5147a187a3f4829ffff16e62137f6b0f6946cdd Mon Sep 17 00:00:00 2001 From: "Gerhard R Wittreich, P.E" Date: Tue, 12 May 2020 17:53:48 -0400 Subject: [PATCH 2/8] Update output.md --- docs/output.md | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/docs/output.md b/docs/output.md index 0f0e9a4..73fc024 100644 --- a/docs/output.md +++ b/docs/output.md @@ -25,21 +25,21 @@ before *.out*. ## Species data 1. **species.out**: -- Lists the species supplied in the input starting with +>- Lists the species supplied in the input starting with species in gas phase, followed by species in bulk phase and surface phases. -- Provides specie's name, phase, atomic composition, and fractional surface +>- Provides specie's name, phase, atomic composition, and fractional surface coverage (if a surface species) 2. **Hform.out**: -- Lists the dimensionless formation enthalpies (H/RT) of the +>- Lists the dimensionless formation enthalpies (H/RT) of the species at the input temperature. -- These are calculated from the NASA polynomials specified in the input. -- Note: These values are calculated assuming no coverage effects. +>- These are calculated from the NASA polynomials specified in the input. +>- Note: These values are calculated assuming no coverage effects. 3. **Sform.out**: -- Lists the dimensionless standard entropies (S/R) of the species. -- These are calculated from the NASA polynomials specified in the input. -- Note: These values are calculated assuming no coverage effects. +>- Lists the dimensionless standard entropies (S/R) of the species. +>- These are calculated from the NASA polynomials specified in the input. +>- Note: These values are calculated assuming no coverage effects. ## Reaction data From aa1348a1985c4e936182f1daa30a9a86706b9b7c Mon Sep 17 00:00:00 2001 From: "Gerhard R Wittreich, P.E" Date: Tue, 12 May 2020 18:00:10 -0400 Subject: [PATCH 3/8] Update output.md --- docs/output.md | 25 ++++++++++++++----------- 1 file changed, 14 insertions(+), 11 deletions(-) diff --git a/docs/output.md b/docs/output.md index 73fc024..00dc623 100644 --- a/docs/output.md +++ b/docs/output.md @@ -25,28 +25,31 @@ before *.out*. ## Species data 1. **species.out**: ->- Lists the species supplied in the input starting with + - Lists the species supplied in the input starting with species in gas phase, followed by species in bulk phase and surface phases. ->- Provides specie's name, phase, atomic composition, and fractional surface + - Provides specie's name, phase, atomic composition, and fractional surface coverage (if a surface species) 2. **Hform.out**: ->- Lists the dimensionless formation enthalpies (H/RT) of the + - Lists the dimensionless formation enthalpies (H/RT) of the species at the input temperature. ->- These are calculated from the NASA polynomials specified in the input. ->- Note: These values are calculated assuming no coverage effects. + - These are calculated from the NASA polynomials specified in the input. + - Note: These values are calculated assuming no coverage effects. 3. **Sform.out**: ->- Lists the dimensionless standard entropies (S/R) of the species. ->- These are calculated from the NASA polynomials specified in the input. ->- Note: These values are calculated assuming no coverage effects. + - Lists the dimensionless standard entropies (S/R) of the species. + - These are calculated from the NASA polynomials specified in the input. + - Note: These values are calculated assuming no coverage effects. ## Reaction data -1. **reactions.out**: Lists the reactions supplied in the input file. +1. **reactions.out**: + - Lists the reactions supplied in the input file. -2. **Hrxn.out**: Lists the dimensionless enthalpies (H/RT) of the reactions at - the input temperature. These are calculated from the formation enthalpies and +2. **Hrxn.out**: + - Lists the dimensionless enthalpies (H/RT) of the reactions at + the input temperature. + - These are calculated from the formation enthalpies and the stoichiometry coefficients of the species participating in the reactions. 3. **Srxn.out**: Lists the dimensionless entropies (S/R) of the reactions at From 57ff09dad0e5039ef7b2ca37ef1d8c239958bbe2 Mon Sep 17 00:00:00 2001 From: "Gerhard R Wittreich, P.E" Date: Tue, 12 May 2020 18:10:32 -0400 Subject: [PATCH 4/8] Update output.md --- docs/output.md | 20 ++++++++++++-------- 1 file changed, 12 insertions(+), 8 deletions(-) diff --git a/docs/output.md b/docs/output.md index 00dc623..03c6727 100644 --- a/docs/output.md +++ b/docs/output.md @@ -49,19 +49,23 @@ species at the input temperature. 2. **Hrxn.out**: - Lists the dimensionless enthalpies (H/RT) of the reactions at the input temperature. - - These are calculated from the formation enthalpies and + - Calculated from the formation enthalpies listed in Hform.out and the stoichiometry coefficients of the species participating in the reactions. -3. **Srxn.out**: Lists the dimensionless entropies (S/R) of the reactions at - the input temperature. These are calculated from the standard entropies and +3. **Srxn.out**: + - Lists the dimensionless entropies (S/R) of the reactions at + the input temperature. + - Calculated from the standard entropies listed in Sform.out and the stoichiometry coefficients of the species participating in the reactions. -4. **Grxn.out**: Lists the dimensionless Gibbs free energies (G/RT) of the - reactions at the input temperature. These are calculated from the formation - enthalpies, entropies, and the stoichiometry coefficients of the species - participating in the reactions. +4. **Grxn.out**: + - Lists the dimensionless Gibbs free energies (G/RT) of the + reactions at the input temperature. + - Calculated at the reaction inlet temperatures from the reaction enthalpies from Hrxn.out + and the reaction entropies from Srxn.out. -5. **kc.out**: Lists the equilibrium constants, $K$, of the reactions at the +5. **kc.out**: + - Lists the equilibrium constants, $$K_c$$, of the reactions at the input temperature. These are calculated from the Gibbs free energies of the reactions. From b5caee8c244d93f32206dc8367ac17bb3f5e801a Mon Sep 17 00:00:00 2001 From: "Gerhard R Wittreich, P.E" Date: Tue, 12 May 2020 18:41:39 -0400 Subject: [PATCH 5/8] Update output.md --- docs/output.md | 93 +++++++++++++++++++++++++++++++++++++------------- 1 file changed, 69 insertions(+), 24 deletions(-) diff --git a/docs/output.md b/docs/output.md index 03c6727..4942e28 100644 --- a/docs/output.md +++ b/docs/output.md @@ -65,46 +65,91 @@ species at the input temperature. and the reaction entropies from Srxn.out. 5. **kc.out**: - - Lists the equilibrium constants, $$K_c$$, of the reactions at the - input temperature. These are calculated from the Gibbs free energies of the - reactions. - -6. **kf.out**: Lists the forward rate constants, $$k_f$$, of the reactions at - the input temperature. These are calculated from the activation energies, - and pre-exponentials supplied. - -7. **kr.out**: Lists the reverse rate constants, $$k_r$$, of the reactions at - the input temperature. These are calculated from the forward and equilibrium - rate constants. + - Lists the equilibrium constants, **Kc**, of the reactions at the + input temperature. + - Calculated at the reactor outlet temperature and standard pressure of 1 bar for gaseous species. + - Formulas: + 1. Adsorption reaction: + 2. Surface reaction: + +6. **kf.out**: + - Lists the forward rate constants, **kf**, of the reactions + - Calculated at the reactor inlet temperature and **BLANK** pressure or calculated at the + reactor outlet temperature and pressure. + - Formulas: + 1. Adsorption reaction: + 2. Surface reaction: + +7. **kr.out**: + - Lists the reverse rate constants, **kr**, of the reactions + - Formula: kr = kf/Kc ## Reactor State data These file specified below have either *_ss.out* or *_tr.out* extensions. For clarity, the extensions are omitted. -1. **gas\_mole**: Mole fractions of gas species. +Files with _ss.out extension: +1. **Batch reactor**: + - 1st column values are **BLANK** + +2. **CSTR**: + - 1st column values are **BLANK** + +3. **PFR**: + - 1st column values are volumes (units of m3) correseponding to the amount of + volume through which the reaction has occurred at that point + - Number of rows will equal the number of nodes for the calculation + - Each volume can be considered an individual CSTR + - The first change in volume is different from all the others because of **BLANK** + - 1st column values are **BLANK** + +Files with _tr.out extension: +1. **Batch reactor**: + - 1st column values are **BLANK** + +2. **CSTR**: + - 1st column values are **BLANK** -2. **gas\_mass**: Mass fractions of gas species. +3. **PFR, numerical**: + - 1st column values are **BLANK** -3. **gas_msdot**: Production rates of the gas species on the catalyst surface +4. **PFR, analytical**: + - 1st column values are **BLANK** -4. **rctr\_state**: Temperature (in K), pressure (in Pascals), density - (in $$kg/m^3$$) and either specific internal energy or specific enthalpy - depending on the type of reactor. +Description of specific files referring to values in all but the 1st column -5. **surf\_cov**: Coverage fractions in the range of [0,1] of the surface - species on the catalyst surface. +1. **gas\_mole**: + - Mole fractions of gas species. -6. **rates**: Forward, reverse, and net rates of progress in mol/s and partial - equilibrium of the reactions. +2. **gas\_mass**: + - Mass fractions of gas species. + +3. **gas_msdot**: + - Production rates (units of **BLANK**) of the gas species on the catalyst surface + +4. **rctr\_state**: + - Temperature (in K), pressure (in Pascals), density + (in kg/m3) and either specific internal energy (units of J/kg) or specific enthalpy + (units og **BLANK**) depending on the type of reactor. + +5. **surf\_cov**: + - Coverage fractions in the range of [0,1] of the surface species. + +6. **rates**: + - Forward, reverse, and net rates of progress in (units of mol/s) and partial + equilibrium index of the reactions Specif reaction listed in rightmost column). + - Partial equilibrium formula: (forward rate)/(forward rate + reverse rate) + - Displayed quatities are the values at the reactor outlet ## Simulation data These files contain messages showing the status of the simulation such as execution time, and any warnings and error messages. -1. **general\_info.out**: Status of the simulation such as execution time, and - any run time messages, warnings and error messages. +1. **general\_info.out**: + - Recording of the information output to the console during the simulation run -2. **console or screen**: Status of the simulation such as execution time, and +2. **console or screen**: + - Status of the simulation such as execution time, and any run time messages, warnings and error messages. From da0ebff33f8266913e65f99fa9df27c92333a2bd Mon Sep 17 00:00:00 2001 From: "Gerhard R Wittreich, P.E" Date: Wed, 13 May 2020 09:21:08 -0400 Subject: [PATCH 6/8] Update output.md --- docs/output.md | 15 ++++++++------- 1 file changed, 8 insertions(+), 7 deletions(-) diff --git a/docs/output.md b/docs/output.md index 4942e28..bd8a908 100644 --- a/docs/output.md +++ b/docs/output.md @@ -31,15 +31,16 @@ species in gas phase, followed by species in bulk phase and surface phases. coverage (if a surface species) 2. **Hform.out**: - - Lists the dimensionless formation enthalpies (H/RT) of the -species at the input temperature. - - These are calculated from the NASA polynomials specified in the input. - - Note: These values are calculated assuming no coverage effects. + - List each species dimensionless formation enthalpies (H/RT) + - Calculated from the NASA polynomials at the input temperature and + **BLANK** pressure. + - **Note**: These values are calculated assuming no coverage effects. 3. **Sform.out**: - - Lists the dimensionless standard entropies (S/R) of the species. - - These are calculated from the NASA polynomials specified in the input. - - Note: These values are calculated assuming no coverage effects. + - Lists each species dimensionless formation entropies (S/R). + - Calculated from the NASA polynomials specified at the input temperature + and **BLANK** pressure. + - **Note**: These values are calculated assuming no coverage effects. ## Reaction data From cd49f7a66a1c1fa1010df42aaeaa8946872a9bf7 Mon Sep 17 00:00:00 2001 From: jonlym Date: Wed, 13 May 2020 09:26:53 -0400 Subject: [PATCH 7/8] Added TPD options --- docs/input.md | 718 ++++++++++++++++++++++++++------------------------ 1 file changed, 368 insertions(+), 350 deletions(-) diff --git a/docs/input.md b/docs/input.md index 2883a93..7aa0019 100644 --- a/docs/input.md +++ b/docs/input.md @@ -83,384 +83,402 @@ indicates whether this field is nested under another. - - - - - - - + + + + + + + - - - - - - - + + + + + + + - - - - - - - + + + + + + + - - - - - - - + + + + + + + - - - - - - - + + + + + + + - - - - - - - + + + + + + + - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + - + - - - - - - - - - - - - - - - - - - - + - - - - - - - - - - - - - - - - - - - + - - + + - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
1st Level2nd Level3rd LevelTypeRequiredDescriptionDefault Units1st Level2nd Level3rd LevelTypeRequiredDescriptionDefault Units
reactordictionaryYReactor parameters-reactordictionaryYReactor parameters-
reactor_typestringYType of reactor. Supported options:
- 'pfr' (plug flow reactor)- 'pfr_0d' (plug flow reactor modeled as a series of CSTRs)
- 'cstr' (continuously stirred tank reactor)
- 'batch' (batch reactor)		-reactor_typestringYType of reactor. Supported options:
- 'pfr' (plug flow reactor)
- 'pfr_0d' (plug flow reactor modeled as a series of CSTRs)
- 'cstr' (continuously stirred tank reactor)
- 'batch' (batch reactor)		-
modestringYOperation of the reactor. Supported options:
- 'isothermal' (constant temperature)
- 'adiabatic' (no heat flow)		-modestringYOperation of the reactor. Supported options:
- 'isothermal' (constant temperature)
- 'adiabatic' (no heat flow)
- 'tpd' (temperature programmed desorption)
-
nodesintegerNNumber of CSTRs to model the PFR. Only applicable if reactor_type='pfr_0d'-nodesintegerNNumber of CSTRs to model the PFR. Only applicable if reactor.reactor_type='pfr_0d'-
volumefloatNVolume of reactorm^3volumefloatNVolume of reactorm^3
temperaturefloatYTemperature of reactorK
pressurefloatYPressure of reactorPa
areafloatNSurface area of reactor. Only applicable if reactor_type='pfr'm^2temperaturefloatYTemperature of reactorK
lengthTramp float NLength of the reactor. Only applicable if reactor_type='pfr'm
cat_abyvfloatNCatalyst surface area to reactor volume ratio. Only required if a surface phase is specifiedm^-1
inlet_gasdictionaryNInlet gas properties. Not applicable if reactor_type = 'batch'Temperature ramp. Only required if reactor.mode='tpd'
flow_ratefloatNVolumetric flow rate of inlet stream. Not required if inlet_gas.residence_time or inlet_gas.mass_flow_rate is specifiedm^3/s
residence_timefloatNResidence time of reactor. Not required if inlet_gas.flow_rate or inlet_gas.mass_flow_rate is specifieds
mass_flow_rateTend float NMass flow rate of inlet stream. Not required if inlet_gas.residence_time or inlet_gas.flow_rate is specifiedkg/sTemperature to end temperature ramp. Only required if mode='tpd'
simulationNSimulation options
end_timefloatNReactor simulation time. For continuous reactors, the system is assumed to reach steady state by this times
transientbooleanNIf True, transient results written to output files. Otherwise, transient files are empty
steppingstringNType of time stepping for transient operation. Pairs with simulation.step_size. Supported options:
- 'logarithmic'
- 'regular'		-
step_sizefloatNStep size. If simulation.stepping = 'logarithmic', represents the ratio between the next step and the current step. If simulation.stepping = 'regular', represents the time between the next step and the current step in units of time.s
init_stepfloatNInitial time step-
output_formatstringNFormat for output files. Supported options:
- 'csv'
- 'dat'		-
solverdictionaryNSolver options
atolfloatNAbsolute tolerance of solver-
rtolfloatNRelative tolerance of solver-
multi_inputdictionaryNMultiple runs where temperature, pressure, and flow rate can be varied-
multi_Tlist of floatNMultiple temperatures of reactorK
multi_Plist of floatNMultiple pressures of reactorPa
multi_flow_ratelist of floatNMultiple volumetric flow ratesm^3/s
sensitivitydictionaryNSensitivity analysis options-
fullbooleanNIf True, runs sensitivity analysis using the Fisher Information Matrix (FIM)-
reactionslist of strNIDs of reactions to perform local sensitivity analysis (LSA)-
specieslist of strNNames of species to perform local sensitivity analysis (LSA)
phasesY
Phase properties-
bulkdictionaryNBulk phase properties-
namestringNName of bulk phase-
gasNGas properties-
namestringNName of gas phase-
initial_statestringNNon-zero initial mole fractions for gas phase. Multiple species should be separated by commas. For example: "H2: 0.4,N2: 0.6"-
surfaceslist of dictionariesNSurface phase properties. Note that multiple surface can be specified.-
nameNName of surface phase-
initial_stateNNon-zero initial coverages for surface phase. Multiple species should be separated by commas. For example: "H2: 0.4,N2: 0.6"-
pressurefloatYPressure of reactorPa
areafloatNSurface area of reactor. Only applicable if reactor.reactor_type='pfr'm^2
lengthfloatNLength of the reactor. Only applicable if reactor.reactor_type='pfr'm
cat_abyvfloatNCatalyst surface area to reactor volume ratio. Only required if a surface phase is specifiedm^-1
inlet_gasdictionaryNInlet gas properties. Not applicable if reactor.reactor_type = 'batch'
flow_ratefloatNVolumetric flow rate of inlet stream. Not required if inlet_gas.residence_time or inlet_gas.mass_flow_rate is specifiedm^3/s
residence_timefloatNResidence time of reactor. Not required if inlet_gas.flow_rate or inlet_gas.mass_flow_rate is specifieds
mass_flow_ratefloatNMass flow rate of inlet stream. Not required if inlet_gas.residence_time or inlet_gas.flow_rate is specifiedkg/s
simulationNSimulation options
end_timefloatNReactor simulation time. For continuous reactors, the system is assumed to reach steady state by this times
transientbooleanNIf True, transient results written to output files. Otherwise, transient files are empty
steppingstringNType of time stepping for transient operation. Pairs with simulation.step_size. Supported options:
- 'logarithmic'
- 'regular'		-
step_sizefloatNStep size. If simulation.stepping = 'logarithmic', represents the ratio between the next step and the current step. If simulation.stepping = 'regular', represents the time between the next step and the current step in units of time. Use 'regular' stepping if reactor.mode='tpr's
init_stepfloatNInitial time step-
output_formatstringNFormat for output files. Supported options:
- 'csv'
- 'dat'		-
solverdictionaryNSolver options
atolfloatNAbsolute tolerance of solver-
rtolfloatNRelative tolerance of solver-
multi_inputdictionaryNMultiple runs where temperature, pressure, and flow rate can be varied-
multi_Tlist of floatNMultiple temperatures of reactorK
multi_Plist of floatNMultiple pressures of reactorPa
multi_flow_ratelist of floatNMultiple volumetric flow ratesm^3/s
sensitivitydictionaryNSensitivity analysis options-
fullbooleanNIf True, runs sensitivity analysis using the Fisher Information Matrix (FIM)-
reactionslist of strNIDs of reactions to perform local sensitivity analysis (LSA)-
specieslist of strNNames of species to perform local sensitivity analysis (LSA)
phasesY
Phase properties-
bulkdictionaryNBulk phase properties-
namestringNName of bulk phase-
gasNGas properties-
namestringNName of gas phase-
initial_statestringNNon-zero initial mole fractions for gas phase. Multiple species should be separated by commas. For example: "H2: 0.4,N2: 0.6"-
surfaceslist of dictionariesNSurface phase properties. Note that multiple surface can be specified.-
nameNName of surface phase-
initial_stateNNon-zero initial coverages for surface phase. Multiple species should be separated by commas. For example: "H2: 0.4,N2: 0.6"-
From 53d1b198b175761d1b7b114fbd00f1bde726c359 Mon Sep 17 00:00:00 2001 From: jonlym Date: Wed, 13 May 2020 09:32:30 -0400 Subject: [PATCH 8/8] Added units to temperature units --- docs/input.md | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/docs/input.md b/docs/input.md index 7aa0019..fcd3898 100644 --- a/docs/input.md +++ b/docs/input.md @@ -77,8 +77,10 @@ indicates whether this field is nested under another. font-family:Arial, sans-serif;font-size:14px;overflow:hidden;padding:10px 5px;word-break:normal;} .tg th{background-color:#7fbe41;border-color:#aaa;border-style:solid;border-width:1px;color:#fff; font-family:Arial, sans-serif;font-size:14px;font-weight:normal;overflow:hidden;padding:10px 5px;word-break:normal;} -.tg .tg-0lax{text-align:left;vertical-align:top} +.tg .tg-7d57{background-color:#E2E2E2;border-color:inherit;text-align:left;vertical-align:top} +.tg .tg-0pky{border-color:inherit;text-align:left;vertical-align:top} .tg .tg-dg7a{background-color:#E2E2E2;text-align:left;vertical-align:top} +.tg .tg-0lax{text-align:left;vertical-align:top} @@ -154,7 +156,7 @@ indicates whether this field is nested under another. - + @@ -163,7 +165,7 @@ indicates whether this field is nested under another. - +
float N Temperature ramp. Only required if reactor.mode='tpd'K/s
float N Temperature to end temperature ramp. Only required if mode='tpd'K