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Estimattion of isotherm parameter in Aspen Adsorption:- Adsorption isotherm for ethyl acetate
on activated carbon with super critical carbon di-oxide

Solution ID: 127335

Product(s): Aspen Adsorption

Version(s): Multiple

Primary subject: Application

Last Modified: 30-Sep-2009

Attached files (filesize):

isotherm_param.ada (15k): Isotherm Parameter Estimation

Problem Statement
Following Example describes the methodology to estimate isotherm parameters in Aspen Adsorption

Solution
Aspen Adsorption can be used to estimate isotherm parameters for different adsorption isotherm.
Two methods of estimation are available:
1. Steady-State: Typically used to regress parameters from static equilibrium experiments. It is used to
fit only single equations and most rapid to execute.
2. Dynamic: Used to regress parameters from pulse or breakthrough experiments. It can be used to
account many affect together:
? Axial dispersion
? Mass Transfer Resistance and
? Isotherm Equilibrium etc.

Following example illustrates the applicability of Aspen Adsorption in estimating isotherm parameter in
steady state estimation.
Case Study:
Adsorption isotherm of ethyl acetate on activated carbon with supercritical carbon dioxide has been
investigated. At a fixed density of CO2 ( 808 kg/m3), T = 304.2, and at P = 12.5 MPa, equilibrium
loading of ethylacetate on activated carbon:

Loading q ( mol/kg)
Fluid Phase concentration C ( mol/m3)
0.610 2.17
0.902 2.70
1.728 4.35
2.090 5.10
2.487 5.35
The task is to estimate Langmuir1 isotherm parameters based on this experimental data.

Here is the procedure:

1. Define Component List: During estimation, we don't need to link to Aspen Properties.
Component are not configured with physical properties. Component set is used. Default
component list be converted to component set by right-clicking the default component list and
select Convert and Accept the conversion.
2. Build the flowsheet: Static-Isotherm model can be found in utilities folder under Adsim Library.
drag and drop the the static_model in the flowsheet.
3. Define the Problem: If the Langmuir1 is assumed to reflect the behaviour

Where IP1,I and IP2,I are isotherm parameters need to be estimated. You can define estimated
parameters going to Tools || Estimation || Estimated Variable.
Create steady state experiment by going to Tools || Estimation || Steady State Experiment || Click
( New):

Define fixed and measured variables under created experiment:

Once fixed and measured variables are defined, you can now enter the experimental data by going to
Tools || Estimation || Steady State Experiment.
4. Run the simulation in Estimation Mode:
After entering all the experiments, the simulation will be ready to run under estimation mode. Results
of the simulation will be available in static_model ( B1) || Results.

You can verify the standard deviation, sum of square error of the estimation error from the
simulation messages. For this particular example, isotherm parameters were found to be 3.87 and
0.223544 respectively.
To aid convergence, it is recommended to set solver tolerance at least one order of magnitude higher than
general tolerances.

Keywords
Isotherm parameter, Fixed variable, Measured variables, Example

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