Reactor Modeling with Aspen Plus Non-Ideal Reactors

Non-Ideal Reactors

Objective:
Introduce the concept of Non-Ideal reactors

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

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Non-Ideal Reactors
• All the Aspen Plus kinetic reactors are assumed to be
perfectly mixed
• This is NOT real life. Reactors do not have ideal
behavior

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Reactor Modeling with Aspen Plus Non-Ideal Reactors

Reasons for Non-Ideal Behavior

• Some typical reasons for non-ideal behavior are:
– Dead volume in the reactor
– Short-circuiting and bypassing
– Stagnant regions
– Channeling

• All these can be modeled by ideal CSTR and plug flow

reactors

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Multiple Phase Reactors (1)

Vapor
Vapor Product
Product

Feeds
RCSTR FLASH2
Feeds
Heat P=0
Stream Q=0

Heating
or
Cooling
Liquid
Product
Liquid
Product

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Reactor Modeling with Aspen Plus Non-Ideal Reactors

Multiple Phase Reactors (2)

Vapor
Product Vapor
Product

Feeds Feeds
MIXER RPLUG FLASH2
P=0
Q=0

Heating Coolant
Liquid Liquid
or Stream
Product Product
Cooling

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Two-Phase CSTR with Horizontal Partitions

Vapor
Product
Vapor Feeds
Product RCSTR FLASH2

Heat P=0 An initial

Stream Q=0 estimate of
Feeds the recycle
Vapor Liquid
stream will
help
FLASH2 RCSTR
convergence.
Heating P=0
or Q=0
Cooling
A Calculator block
Liquid
can be used to
Product account for
Liquid
Product temperature and
pressure difference
between upper and
lower stages of the
reactor.
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Reactor Modeling with Aspen Plus Non-Ideal Reactors

Two-Phase CSTR with Vertical Partitions

Vapor
Product Vapor
Feeds Product
Feeds

RCSTR RCSTR FLASH2

P=0
Q=0

Back-mixing is not considered

in this representation.
Liquid Back-mixing can be modeled
Liquid
Product using a FSplit block and
Product
recycling a portion back to the
first CSTR.

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CSTR with External Heat Exchanger Vapor

Vapor Product
Product
Feeds
RCSTR FLASH2 An initial
estimate of
Feeds Heat P=0
the recycle
Stream Q=0
stream will
Vapor and help
Liquid
Liquid convergence.
Heating
or RPLUG FSPLIT
Liquid
Cooling
Product

The heat The circulation rate is

exchanger is specified inside the FSplit
modeled using a block. When the circulation
plug-flow reactor flow rate is substantially
block, RPlug. higher than the product flow
rae, the reactor should be
Liquid modeled using a single
Product RCSTR block.
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Reactor Modeling with Aspen Plus Non-Ideal Reactors

CSTR with a Dead Zone Vapor

Product
Vapor Feeds
RCSTR FLASH2 The dead
Product
zone is
P=0 modeled
Q=0 using a
Feeds single-phase
Liquid plug flow
reactor.
RPLUG
Liquid
Product

Dead A Calculator block can be used

Zone to set the dead zone pressure
based on the reactor pressure.
The dead zone pressure should
be higher than that in the
Liquid reactor due to the liquid head
Product exerted by the reactor contents.

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Back-Mixing in a Plug Flow Reactor (1)

• Series of CSTRs Approach Vapor
Product
Feeds
RCSTR RCSTR RCSTR FLASH2
1 2 n
P=0
Q=0

Liquid
Product
• The degree of back-mixing is characterized by the number of CSTRs
• As the number of CSTRs increases, the reactor behaves more like a plug
flow reactor, as the number decreases, the reactor behaves more like a
CSTR
• The volume of each CSTR block is set to the total reactor volume divided by
the number of stages
• This approach is quick and easy, but the features of RPLUG, such as
rigorous heat transfer, cannot be used
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Reactor Modeling with Aspen Plus Non-Ideal Reactors

Back-Mixing in a Plug Flow Reactor (2)

Vapor
Recycle Stream Approach Product

RPLUG FLASH2 An initial

estimate of
P=0
Q=0
the recycle
stream will
Vapor and help
Liquid
Liquid convergence.
MIXER FSPLIT
Feeds Liquid
Product

• The degree of back-mixing is characterized by the ratio of the

circulation rate to the product rate

• As the circulation ratio approaches zero, the reactor approaches a

plug-flow reactor. As the circulation ratio approaches unity, the reactor
approaches a CSTR. When the circulation ratio approaches unity, the
flowsheet will be very difficult to converge
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Back-Mixing in a Plug Flow Reactor (3)

Recycle Stream Approach
Feeds FSPLIT RPLUG An initial
Dead Zone active estimate of
Feeds zone the recycle
stream will
Active Zone help
Liquid
Product convergence.
RPLUG MIXER
dead Product
zone

• The dead zone is characterized by its residence time, which is

determined from the specified volume in the plug flow reactor
representing the dead zone and by the flow rate feeding the dead zone
• The temperature of the dead zone material can be set higher than the
temperature of the active zone material to account for higher
temperatures near the walls of the vessel
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Reactor Modeling with Aspen Plus Non-Ideal Reactors

Non-Ideal Flow: Workshop 8 (1)

Objective: Compare 3 different reactor combinations all
based on the Plug Flow Reactor workshop Part A

1. Load the backup file WK4A-RPLUG.BKP

2. Define three reactors:
I. Ideal Flow - use a diameter of 50.8 mm
II. Channeling - use a FSplit block and Mixer to divert 20% of
the flow. Effective volume of PFR is 80% of the total
volume, so use diameter of 45.44 mm
III. Dead volume - Effective volume is 80%. Use a diameter of
45.44 mm

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Non-Ideal Flow: Workshop 8 (2)

Part A
• Use a Stream Duplicator (Dupl) block to copy the feed stream three
times, one to each reactor
• Compare the temperature profiles
• Save file as WK8A-NONIDEAL.BKP

Part B
• Use a constant temperature of 460 F in all 3 blocks
• Compare the outlet composition in all three cases
• Save file as WK8B-NONIDEAL.BKP

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Reactor Modeling with Aspen Plus Non-Ideal Reactors

Non-Ideal Flow: Workshop 8 (3)

ï Part A
ò Part B

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