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Introduction to Aspen Plus Reactor Models

Reactor Models

Introduction to Aspen Plus

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Lesson Objectives
• Introduce the various classes of reactor models available
• Examine in some detail at least one reactor from each
class

Aspen Plus References


Unit Operation Models Reference Manual, Chapter 5, Reactors

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Introduction to Aspen Plus Reactor Models

Reactor Overview
Reactors

Balance Based Equilibrium Based Kinetics Based


RYield REquil RCSTR
RStoic RGibbs RPlug
RBatch

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Balanced Based Reactors (1)


• RYield
– Requires a mass balance only, not an atom balance
– Is used to simulate reactors in which inlets to the reactor are
not completely known but outlets are known (e.g., to simulate a
furnace)

1000 lb/hr Coal RYield 70 lb/hr H2O


20 lb/hr CO2
IN
60 lb/hr CO
250 lb/hr tar
600 lb/hr char
OUT

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Introduction to Aspen Plus Reactor Models

Balanced Based Reactors (2)


• RStoic
– Requires both an atom and a mass balance
– Used in situations where both the equilibrium data and the
kinetics are either unknown or unimportant
– Can specify or calculate heat of reaction at a reference
temperature and pressure

C, O2 RStoic
2 CO + O2 → 2 CO2
IN C + O2 → CO2
2 C + O2 → 2 CO

C, O2, CO, CO2


OUT

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Equilibrium Based Reactors (1)

• These reactors:
– Do not take reaction kinetics into account
– Solve similar problems, but specifications are different
– Allow individual reactions to be at a restricted equilibrium

• REquil
– Computes combined chemical and phase equilibrium by
solving reaction equilibrium equations
– Cannot do a three-phase flash
– Useful when there are many components, a few known
reactions, and when relatively few components take part in
the reactions

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Introduction to Aspen Plus Reactor Models

Equilibrium Based Reactors (2)


• RGibbs
– Useful when reactions occurring are not known or are high in
number due to many components participating in the reactions.
– A Gibbs free energy minimization is done to determine the
product composition at which the Gibbs free energy of the
products is at a minimum.
– This is the only Aspen Plus block that will deal with solid-liquid-
gas phase equilibrium.

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Kinetic Reactors (1)

• Kinetic reactors are RCSTR, RPlug and RBatch.


• Reaction kinetics are taken into account, and hence
must be specified.
• Kinetics can be specified using one of the following built-
in models, or with a user subroutine:
– Power Law
– Langmuir-Hinshelwood-Hougen-Watson (LHHW)

• A catalyst for a reaction can have a reaction coefficient


of zero.
• Reactions are specified using a Reaction ID.

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Introduction to Aspen Plus Reactor Models

Kinetic Reactors (2)

• RCSTR
– Use when reaction kinetics are known and when the reactor
contents have same properties as outlet stream
– Allows for any number of feeds, which are mixed internally
– Up to three product streams are allowed – vapor, liquid1,
liquid2 or vapor, liquid, free water
– Will calculate duty given temperature or temperature given duty
– Can model equilibrium reactions simultaneously with rate-
based reactions

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Kinetic Reactors (3)

• RPlug
– Handles only rate-based reactions
– A cooling stream is allowed
– You must provide reactor length and diameter

• RBatch
– Handles rate-based kinetics reactions only
– Any number of continuous or delayed feeds are allowed
– Must provide one of the following: stop criteria, cycle time, or
result time
– Holding tanks are used to interface with steady-state streams
of Aspen Plus

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Introduction to Aspen Plus Reactor Models

Using a Reaction ID
• Reaction IDs are setup as objects, separate from the
reactor, and then referenced within the reactor(s).
• A single Reaction ID can be referenced in any number of
kinetic reactors (RCSTR, RPlug and RBatch).
• To set up a Reaction ID, go to the Reactions Reactions
Object Manager.

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Power-Law Rate Expression

rate = k × ∏ [concentrat ioni ]


exponenti

 Activation Energy  1 1  
n
T 
k = (Pre - exponentia l Factor)  exp −  T − T  
 T0   R  0 

If reference temperature, T0 , is not specifed, k is


expressed as:
 Activation Energy 
k = (Pre- exponentia l Factor)× T n exp − 
 RT 

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Introduction to Aspen Plus Reactor Models

Power-Law Rate Expression Example

→ C + 2 D
k1
2 A + 3B ←k 2

Forward reaction: (Assuming the reaction is 2nd order in A)


coefficients: A: B: C: D:
exponents: A: B: C: D:

Reverse reaction: (Assuming the reaction is 1st order in C and D)


coefficients: C: D: A: B:
exponents: C: D: A: B:

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Heats of Reaction
• Heats of reaction need not be provided for reactions.
• Heats of reaction are typically calculated as the
difference between inlet and outlet enthalpies for the
reactor (see Appendix A).
• If you have a heat of reaction value that does not match
the value calculated by Aspen Plus, you can adjust the
heats of formation (DHFORM) of one or more
components to make the heats of reaction match.
• Heats of reaction can also be calculated or specified at a
reference temperature and pressure in an RStoic
reactor.

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Introduction to Aspen Plus Reactor Models

Reactor Workshop (1)


• Objective: Compare the use of different reactor types to
model one reaction.
70% conversion
of ethanol
F-STOIC P-STOIC
RSTOIC

FEED F-GIBBS P-GIBBS


Feed:
Temp = 70°C DUPL
Pres = 1 atm
Water: 8.892 kmol/hr RGIBBS
Length = 2 m
Ethanol: 186.59 kmol/hr
Acetic Acid: 192.6 kmol/hr F-PLUG P-PLUG
RPLUG Diameter = 0.3 m
F-CSTR

Use the NRTL-HOC P-CSTR


property method Volume = 0.14 m 3
RCSTR
Filename: REACTORS.BKP
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Reactor Workshop (2)

• Reactor Conditions: Temperature = 70°C, Pressure = 1 atm


• Stoichiometry: Ethanol + Acetic Acid ↔ Ethyl Acetate + Water
• Kinetic Parameters:
– Reactions are first order with respect to each of the reactants
in the reaction (second order overall).
– Forward Reaction: k = 1.9 x 108, E = 5.95 x 107 J/kmol
– Reverse Reaction: k = 5.0 x 107, E = 5.95 x 107 J/kmol
– Reactions occur in the liquid phase.
– Composition basis is Molarity.

Hint: Check that each reactor is considering both Vapor and


Liquid as Valid phases.

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