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Reaction in Fluidized Beds

Guide to the Fluidized Bed Reactor Demo

Aspen Technology
Burlington, MA
2013

2013 Aspen Technology, Inc. All rights reserved

Why Model a Fluidized Bed Reactors?


Problem: Yield below expectations, loss of fines, unknown
particle size distributions or flow rates, high operating costs
Benefits:
Optimize reactor yield
and selectivity
Gain a better
understanding of particle
size distributions and
flow rates throughout
process
Minimize loss of fines due
to optimal designed gassolid separation sections
Reduce operating costs
due to optimal gas and
solids flow rates
2013 Aspen Technology, Inc. All rights reserved

Fluidization in Aspen Plus


Aspen Plus fluidized bed model
describes isothermal fluidized bed
fluid mechanics (one-dimensional)
entrainment of particles

considers

particle size and density / terminal velocity


geometry of the vessel
additional gas supply
impact of heat exchangers on bed temperature and fluid mechanics
chemical reactions and their impact on the fluid-mechanics and
vice-versa

provides different options/correlations to determine


minimum fluidization velocity
transport disengagement height
entrainment of solids from the bed
distributor pressure drop (porous plate / bubble caps)
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Model short description


- fluid-mechanics
Model of the fluidized bed considers two zones
Bottom zone
high solids concentration
fluid mechanics according to Werther and Wein.

considers growth and splitting of bubbles

Freeboard
comparable low solids concentration
fluid mechanics according to Kunii and Levenspiel

User defines bed inventory by specifying the pressure drop or the


solids hold-up
height of the bottom zone and the freeboard can be determined
bubble related profiles (e.g. bubble diameter, bubble rise velocity etc.),
interstitial gas velocity, pressure and solids volume concentration profile
can be calculated
by use of selected entrainment correlation the solids mass flow and PSD at
the outlets can be calculated
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Model short description


- chemical reactions
Model allows to consider chemical reactions
assumptions:
gas in plug flow
solids ideally mixed
each balance cell is considered as CSTR

model considers
impact of volume production/reduction on the fluid mechanics
change in PSD due to reaction

Use reaction object to define


stoichiometry
reaction kinetics

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Model short description


- Change in particle size
Particle size distribution may change due to chemical reaction
available options that allow to calculate or set the bed PSD

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Fluidization in Aspen Plus


- Fluidized Bed GUI

Define bed inventory by


defining bed pressure
drop or bed mass
Define voidage at
minimum fluidization
Select Geldart group for
the bed material

Specifications
Tab

Specify minimum
fluidization velocity
or select a
correlation to
determine it

Define decay
constant for the
freeboard

Select correlation used for


the calculation of the TDH
Specify gradient used for
determination of TDH based
on calculated solids volume
concentration profile

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Select correlation
used for the
determination of
the entrainment
flow
Overwrite
correlation
parameter if
necessary

Fluidization in Aspen Plus


- Fluidized Bed GUI
Operation Tab
Define temperature in the vessel by specifying either:

heat duty

temperature

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Fluidization in Aspen Plus


- Fluidized Bed GUI
Geometry Tab
Specify Dimensions

Height of the vessel

Solids outlet location (relative to the


height)

Cross-section (circular or rectangular)

If the vessel diameter changes with


height or remains constant

Define the vessel diameter


as function of height

Specify the location


of additional gas
inlets

Remarks:
- All locations are relative to the vessel height
(0 bottom, 1 top)
- Table for additional gas inlets is only active if streams
are connected to the additional gas inlet port
2013 Aspen Technology, Inc. All rights reserved

Fluidization in Aspen Plus


- Fluidized Bed GUI
Gas Distributor
Tab

Define distributor pressure drop method

Constant pressure drop

Calculated based on geometry and given


orifice discharge coefficient

Select distributor type

Perforated plate

Bubble caps

Define
distributor
geometry

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Fluidization in Aspen Plus


- Fluidized Bed GUI
Heat Exchanger
Tab

Define heat exchanger


geometry

Define heat transfer


coefficient
Select if arithmetic or
logarithmic temperature
difference should be used
Remark:
- Heat exchanger input form is only active if streams are
connected to the heat exchanger inlet and outlet
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11

Fluidization in Aspen Plus


- Fluidized Bed GUI
Reactions
Tab

Shows list of available


reaction sets

Defined reaction sets


can be edited via the
reactions section in
the Navigation Pane

Shows list of selected


reaction sets

Select or remove
reaction sets
Add new reaction set

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Fluidization in Aspen Plus


- Fluidized Bed GUI
PSD
Tab

Select method that should be


use to determine the PSD
after the reaction occurred

Remark:
- PSD input form is only active if a reaction set is
selected on the reactions input form
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13

Fluidization in Aspen Plus


- Fluidized Bed GUI
Define solver
tolerance and
maximum
number of
solver steps

Convergence Tab

Define minimum
relative deviation
used by the solver
to recalculate the
height of the zones

Define number of cells


used for the
discretization of the
bottom zone and the
freeboard

Define a flash
parameter

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14

Fluidized Bed Reactor


- Application Example
Task: Setup a Aspen Plus model to simulate the synthesis of
organosilanes as monomer for silicone polymers
Reaction (simplified):

Si + 2CH3Cl + (Cat.) (CH3)2SiCl2

Silicone

Chloromethane

Dimethyldichlorosilane

Silicon is
mixed with
copper
(catalyst)

Entrained
particles are
separated with a
gas cyclone and
recycled

Chloromethane is
used a fluidization
gas

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Fluidized Bed Reactor Example


- Custom Table & Layouts
Open file fluidized bed reactor
demo.bkp
A custom table is used to show
the main input and output
parameters of the model
Several layouts have been
defined to more easy use the
model and review the calculation
results
To navigate through the layouts,
use the Swtich Layout option
in the View Ribbon

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Fluidized Bed Reactor Example


- Feed Definitions
PSD mesh

type: Logarithmic
number of intervals 100
lower limit: 0.0001 mm
upper limit: 10 mm

Remark: We will use the constant number


of particles model in the fluidized bed and
therefore the silicones particles will shrink
need enough classes in the fine range to
get a good resolution

Chloromethane (CH3Cl) feed


108 kmol/hr CH3Cl

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17

Fluidized Bed Reactor Example


- Feed Definitions
Silicone feed
54 kmol/hr silicone
PSD described by RRSB
distribution with d63,3 =
85 mu an dispersion
parameter n = 2

Copper feed
0.1 kmol/hr copper
PSD described by
RRSB distribution
with d63,3 = 200
mu an dispersion
parameter n = 2

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Fluidized Bed Reactor Example


- Heater and Mixer Setup

Heater
Outlet temperature of
200 C is specified
No pressure change

Mixer
Specify outlet pressure of
2 bar
Remark: By default the mixer sets the outlet stream to the lowest inlet pressure. Since the stream
from the cyclone (RECYCLE) will have a lower pressure as the solids inlet stream (TO-REAC) due to
the pressure drop of the cyclone, we need the set the pressure in the mixer.

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Fluidized Bed Reactor Example


- Gas Cyclone Setup
Simulation mode is used
(separation efficiency is
calculated based on given
geometry and stream
data)
Efficiency calculation
according to
Muschelkanutz is used to
predict the grade
efficiency curve
Geometry of the gas
cyclone is described by use
of a geometry concept
according to Stairmand. All
measurements (e.g. vortex
finder length etc.) are
related to the main
diameter of the cyclone.

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Fluidized Bed Reactor Example


- Fluidized Bed Setup
Specifications
Bed inventory is defined
by given bed pressure
drop of 60 mbar
Minimum fluidization
velocity is determined by
use of the correlation
according to Wen & Yu
TDH model according to
George and Grace is used
Entrainment is modeled
according to the
correlation from Tasirin &
Geldart (the default
parameters of the
correlation are used)

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Fluidized Bed Reactor Example


- Fluidized Bed Setup
Operating conditions
Temperature in the
vessel is set to 573 K

Geometry
Height of the vessel is set to 4
meters
Relative solids discharge
location is 0.1 (0.4 meters from
the bottom)
Cross-section is circular with a
height dependent diameter
0 2 meters:
1.5 meter diameter
2-3 meters:
extension of the diameter
from 1.5 meter to 2 meter
3-4 meters:
2 meter diameter
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Fluidized Bed Reactor Example


- Fluidized Bed Setup
Gas Distributor
Perforated plate with 6000
openings each 2 mm
diameter is used
Pressure drop is calculated
based on geometry of the
gas distributor and given
orifice discharge coefficient

Reactions
Shows the available and
selected reaction sets
For the time being no
reaction set is selected
no reaction will occur in
the reactor
Remark: The predefined reaction set R-2 will
be used later in the example
Remark: Heat exchanger tab is inactive since no heat exchanger streams have been connected to the
block ( heat exchanger will not be considered in this example)
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Fluidized Bed Reactor Example


- Fluidized Bed Setup
PSD
The PSD tab is inactive
since no reaction sets
have been selected

Convergence
Use default parameters
for all settings except
the number of cells for
bottom zone and dilute
zone (freeboard)
Set number of cells for
bottom and dilute zone
to 10 to speed up
calculation

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Fluidized Bed Reactor Example


- Calculator Setup
Calculator is used to
calculate CH3Cl
conversion
Switch to layout
calculator for details

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Fluidized Bed Reactor Example


- Run the Model and Review Results
Run the model

Open the layout flowsheet-results

Remark: For now the model does not consider any chemical reactions
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Fluidized Bed Reactor Example


- Review Results

Custom table
shows:
- CH3Cl flow in the
FB exhaust gas
- Superficial gas
velocity on the
bottom and the
top of the
fluidized bed
- CH3Cl conversion

Results summary shows


main results (e.g. height of
bottom zone, pressure
drops) of the fluidized bed

Plots show solids volume concentration and superficial


gas velocity as function of the vessel height
Further plots (e.g. bubble diameter, pressure etc.) can
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Inc. All rights by
reserved
27 plot gallery
be generated
use |of the

Fluidized Bed Reactor Example


- Review Results
Conversion of CH3Cl is
zero, since no reactions
have been defined
Superficial gas velocity on
the top of the vessel is
smaller than on the bottom
due to extension of the
vessel with height

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Fluidized Bed Reactor Example


- Add Reactions
1

Open reactions input


form of the fluidized bed

Select POWERLAW
as type

Click New

New reaction set is


shown in the list of
selected reaction sets

Remark: This adds a power law


based kinetic to the reaction set.
Other types available are GENREAL,
USER etc.

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Enter ID and click


OK

Open input forms of


the reaction set from
the navigation pane

Fluidized Bed Reactor Example


- Add Reactions
7

Click New to start


defining the stoichiometry

Enter exponents for the


kinetics and click close

Select the educts and products and


enter the stoichiometry coefficients

Reaction: Si + 2CH3Cl (CH3)2SiCl2

For power law type the kinetic (with


concentration basis molarity) is given as:

=
Remark: Copper is used as the catalyst and
therefore included in the kinetic but not in the
stoichiometry of the reaction

ai are the exponents that are defined on


the form on the left

Remark: The kinetic used here is only for demonstration purposes and NOT based on measured data or data from literature
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Fluidized Bed Reactor Example


- Add Reactions
10

Open the Kinetic input form

11

Enter the kinetic parameters

Select vapor as reacting base


Select reactor volume as rate basis
Enter values for parameter k and
activation energy
Select molarity as rate basis

Remark: The kinetic used here is only for demonstration purposes and NOT based on measured data or data from literature
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Fluidized Bed Reactor Example


- Add Reactions
12

Click Solids button

13

Make solids
specific settings

14

Close reaction input forms and


make sure that R-1 is selected as
reaction set for the fluidized bed

15

Select Constants number of


particles the PSD tab

Remark: Since silicone is consumed in the


reaction the silicone particles will shrink, while
the copper particle size will be unchanged

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Fluidized Bed Reactor Example


- Run the Model and Review Results
Reinitialize & Run the model

Open the layout flowsheet-results reaction

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Fluidized Bed Reactor Example


- Review Results

Results summary
shows main results
(e.g. height of
bottom zone,
pressure drops) of
the fluidized bed

In case of defined chemical reactions a plot


of the gas phase composition is available in
the plot gallery |
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Fluidized Bed Reactor Example


- Review Results
no chemical reaction

chemical reaction

CH3Cl conversion is 69.6%


Superficial gas velocity at the top of
the vessel dropped from ~0.24 m/s
to 0.15 m/s due to reduction in
volume as a result of the chemical
reaction

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Investigate influence of Copper flow rate


Change copper flow rate from 0.1 kmol/hr to 0.3 kmol/hr and run the model
0.1 kmol/hr Cu

0.3 kmol/hr Cu

Increased copper flow rate leads to increased CH3CL


conversion (based on the defined kinetics)
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Add more reactions


The predefined reaction set R-2 contains the following
reactions and corresponding kinetics

2 Si + 4 CH3Cl (CH3)3SiCl + CH3SiCl3


Si + 3 CH3Cl (CH3)3SiCl + Cl2
Si + 2 Cl2 SiCl4
2 CH3Cl C2H4 + 2 HCl
Si + 2 HCl HSiCl3 + H2

Add the reaction set R-2 to the selected reaction sets in the
fluidized bed, reinitialize and run the simulation
2

Remark: The kinetic used here is only for demonstration purposes and NOT based on measured data or data from literature
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Review Results

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CH3Cl conversion
increased to 99.4%
Superficial gas velocity at
the top of the vessel
dropped to 0.13 m/s due
to reduction in volume as
a result of the chemical
reactions

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Summary
The fluidized bed model in Aspen Plus v8.4 allows to
consider chemical reactions and their impact on the fluidmechanics and the particle size of the material in the vessel
The reactions are defined by use of a reaction object

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