Introduction to Aspen Plus Reactor Models

Aspen Technology, Inc. 6 1 2003 AspenTech. All Rights Reserved.

2003 AspenTech. All Rights Reserved.
Reactor Models
Introduction to Aspen Plus
2003 AspenTech. All Rights Reserved.
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
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 2 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
Reactor Overview
Reactors
Balance Based
RYield
RStoic
Equilibrium Based
REquil
RGibbs
Kinetics Based
RCSTR
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)
70 lb/hr H
2
O
20 lb/hr CO
2
60 lb/hr CO
250 lb/hr tar
600 lb/hr char
1000 lb/hr Coal
IN
OUT
RYield
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 3 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
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
2 CO + O
2

2 CO
2
C + O
2

CO
2
2 C + O
2

2 CO
C, O
2
IN
OUT
RStoic
C, O
2
, CO, CO
2
2003 AspenTech. All Rights Reserved.
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
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 4 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
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.
2003 AspenTech. All Rights Reserved.
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.
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 5 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
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
2003 AspenTech. All Rights Reserved.
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
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 6 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
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.
2003 AspenTech. All Rights Reserved.
Power-Law Rate Expression
[ ]
i
exponent
i
i
ion concentrat k rate
( )

,
_

1
]
1

,
_

0 0
1 1
R
Energy Activation
exp Factor l exponentia - Pre
T T T
T
k
n
( )

,
_

RT
Energy Activation
exp Factor l exponentia - Pre
n
T k
If reference temperature, T
0
, is not specifed, k is
expressed as:
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 7 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
Power-Law Rate Expression Example
2 3 2
1
2
A B C D
k
k
+


+
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:
2003 AspenTech. All Rights Reserved.
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.
Introduction to Aspen Plus Reactor Models
Aspen Technology, Inc. 6 8 2003 AspenTech. All Rights Reserved.
2003 AspenTech. All Rights Reserved.
Filename: REACTORS.BKP
Use the NRTL-HOC
property method
Reactor Workshop (1)
Objective: Compare the use of different reactor types to
model one reaction.
Temp = 70C
Pres = 1 atm
Feed:
Water: 8.892 kmol/hr
Ethanol: 186.59 kmol/hr
Acetic Acid: 192.6 kmol/hr
Length = 2 m
Diameter = 0.3 m
Volume = 0.14 m
3
70% conversion
of ethanol
RSTOIC
F-STOIC P-STOIC
RGIBBS
F-GIBBS P-GIBBS
RPLUG
F-PLUG P-PLUG
DUPL
FEED
F-CSTR
RCSTR
P-CSTR
2003 AspenTech. All Rights Reserved.
Reactor Workshop (2)
Reactor Conditions: Temperature = 70C, 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 10
8
, E = 5.95 x 10
7
J/kmol
Reverse Reaction: k = 5.0 x 10
7
, E = 5.95 x 10
7
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.