Reactor Modeling with Aspen Plus Data Fitting

Data Fitting

Objective:
Detailed introduction to the specification and
results of fitting a simulation model to data

Aspen Plus References: User Guide Volume 2, Chapter 23. Fitting a Simulation Model to Data

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Data Fit for Plant or Lab Data

• Data Fit is a tool for fitting simulation models to plant or
lab data. Data Fit allows you to:
– Fit plant/lab data to the same models that have been used for
design
– Estimate any feed stream or block input variable from plant/lab
data
– Reconcile any accessible variable with any amount of data

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Reactor Modeling with Aspen Plus Data Fitting

Examples of Applications
• Reconcile mass/energy flow

• Estimate kinetic parameters

• Estimate stage efficiencies

• Estimate heat exchanger fouling factors

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General Procedure for Data Fitting

Process Data Review Preliminary Model Development

- Verify reproducibility - Develop a basic model
- Verify steady state - Ignore details (e.g. non-ideal mixing).
- Verify data feasibility - Specify temperature instead of duty
- Specify volume instead of residence time

Literature Search
- In-house lab data Trend Analysis
- Journals and Handbooks - Use Sensitivity to evaluate trends
- Electronic databases - Compare predicted trends with data

Preliminary Model Fitting Model Refinement

- Physical property data regression - Use Data-Fit
- Property constant estimation - Relax model assumptions as needed
- Verify properties and phase equilibrium

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Reactor Modeling with Aspen Plus Data Fitting

Influence of Physical Properties

• Physical property parameters influence reaction kinetics
• Density (DNLRKT) - Concentration is proportional to density. Reaction
kinetics depend on component concentrations
• Vapor pressure (PLXANT, HENRY)
– The vapor pressure controls phase equilibrium of volatile compon ents in
vapor-liquid systems. The phase equilibrium strongly influences
concentrations, which controls kinetics
• Enthalpy (DHFORM)
– The component enthalpies influence the predicted heat duties and
temperatures in the model

• Heat Capacity (CPIG, CPL)

– The heat capacity controls the influence of temperature on enthalpies

• Phase equilibrium
– In multiphase reactors, the phase equilibrium determines the component
concentrations in each phase which influences the reaction rates

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Use of Data Fit

• Any amount of data can be used
• Any accessible variable including Property Set properties
can be reconciled

• Uses Maximum Likelihood Principle

• Any accessible feed stream or non-integer block input
variable can be estimated, including
– User subroutines constants
– Reaction kinetic parameters
– Physical property model parameters

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Reactor Modeling with Aspen Plus Data Fitting

Objective Function
Maximum likelihood principle

Σ
Measurement i - Predictioni

Objective Function = (Standard deviation)i2

• Minimize the sum of the weighted square errors

• Each error is scaled against the square of the standard deviation

• Standard deviations for inputs and outputs may be entered

• A standard deviation value of zero means that the variable is not

included in the objective function

• If the specified standard deviation is too small, the model over-

emphasized the importance of the variable during the fitting process

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Type of Data
• There are two types of Data
– Point-data for continuous unit operations
• Operating conditions for steady-state unit operation models
• Feed streams for continuous process or batch charge streams
• Analytical data, measured flow rates, or composition data for product
streams
– Profile-data for time or length profile data
• Operating profiles for batch reactors or plug flow reactors
• Time series measured data for a batch reactor of data along the axial
profile of a plug flow reactor

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Reactor Modeling with Aspen Plus Data Fitting

Fitting Kinetic Parameters

• If no reference temperature is specified:
knet = k0exp(-Eact/RT)
– The activation energy controls the magnitude of the reaction
rate as well as the temperature sensitivity of the reaction rate

• If a reference temperature is specified:

knet = k0exp(-Eact/R(1/T - 1/T ref )
– With this approach, the pre-exponential factor controls the
magnitude of the reaction rate at the reference temperature
– The activation energy controls the temperature sensitivity of the
rate constant

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Scaling the Fitted Parameters

• When several types of parameters are adjusted in the same run, the
magnitude of the manipulated parameters may influence the
convergence

• Ideally, the magnitude of the manipulated parameters should be

within several orders of magnitude of each other

• To scale the manipulated parameters:

– Define a Parameter variable and initialize it to a value of 1 in a
Calculator block
– In another Calculator block, multiply the Parameter variable by the
base case value
– Manipulate the Parameter variable in the Data Fit instead of the
actual variable

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Reactor Modeling with Aspen Plus Data Fitting

Data Fit: Workshop 9 (1)

Objective: Use Data Fit to determine the Activation Energy from the
Power Law expression in User Kinetic workshop

• Open the previously saved file: WK7-USERKIN.BKP

or open WK9-DATAFIT-START.BKP

• Determine the Activation Energy (E) from the following data. Lower
bound = 6E7 J/kmol, upper bound =7E7 J/kmol

• Save the file as WK9-DATAFIT.BKP

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Data Fit: Workshop 9 (2)

Run No. Alcohol Acetone Reactor Acetone Propionate
Flowrate Flowrate Temp. MoleFrac MoleFrac in
o
(kg/hr) (kg/hr) (C ) in Outlet Outlet

Std-Dev 0.0 0.0 5.0% 0.01 0.01

1 50 75 5.0 0.53 0.175
2 50 75 15 0.48 0.305
3 50 75 30 0.402 0.49
4 50 75 50 0.355 0.618
5 50 75 80 0.34 0.66
6 50 150 15 0.71 0.15
7 50 150 50 0.67 0.31

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Reactor Modeling with Aspen Plus Data Fitting

Data Fit: Workshop 9 (3)

• How would you fit the Activation Energy for the User
Fortran routine?

• Save the file as WK9-DATAFITB.BKP.

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The End . . . Congratulations!

Please complete

your

Course Evaluation Form

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