Reactors Simulation 2014-AGB PDF

REACTOR SIMULATION
Simulacin y Optimizacin de Procesos Qumicos

Reactor Simulation
Application with ASPEN
(5 IQ)
Sevilla, 13 Marzo 2014
REACTOR SIMULATION

Content
Review of fundamental concepts
Types of reactor models in process
simulators (ASPEN)
Specific characteristics of reactor models in
ASPEN
Example
REACTOR SIMULATION

Conversion
Conversionis amount of reactant reacted.
p
G
reactant consumed in reactor
single-pass conversion=X =
reactant fed to reactor
reactant consumed in process
overall conversion=X =
reactant fed to process
Defined in terms of limiting reactant
Most processes recover and recycle unreacted material to
provide a high overall conversion.
High reactor conversions are neither necessary nor
desirable for optimum reactor performance. At low reactor
conversions , high overall conversions can be achieved
with increased recycle.
REACTOR SIMULATION

Selectivity and Yield
Selectivityis amount of reactant converted to desired
product.
mol of desired product
selectivity=S=
mol of reactant consumed (limitant)
*A high selectivity is always desirable.
Yieldis the amount of reactant fed converted to
desired product.
moles of desired product
Yield=Y= XS
moles of reactant fed
=
REACTOR SIMULATION

Reaction Kinetics
Reaction rate for single phase reactions
( )( )
1 moles of formed
volume of reactor time
i
i
dN i
r
V dt
= =
Reaction rate for solid catalyzed reactions
( )( )
1 1 moles of formed
volume of reactor time
i i
i b
dN dN i
r
V dt W dt
= = =
For solid catalyst systems, reactor performance is
usually controlled by resistances to mass
transfer.
REACTOR SIMULATION

Reactor Models in ASPEN
Equilibrium reactors:
RGIBBS
REQUIL
Conversion reactor:
RSTOIC
Kinetic Models
RCSTR
RPLUG
RBATCH
Other: RYIELD, specific reactors
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Characteristics of reactor models
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Inputs and outputs:
Degree of freedom analysis
The model reactors calculates:
the flow rates of all species leaving the reactor,
the energy balance (optional) and either the duty on
the reactor or the temperature of the exit stream.
Degree of freedom analysis (mass and thermal)
Nc+2 (inlet stream)
2 further specifications (typically: heat duty and
pressure drop)
Other: depends on reactor model
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RSTOIC
The fractional conversion, X, of key reactant k, is
specified.
0 1
moles of entering reactor
moles of leaving reactor
in out
in
in
out
k k
k k
k
k
k
n n
X X
n
n k
n k
= s s
=
=
The model calculates the flow rates of all species
leaving the reactor, the energy balance, and either the
duty on the reactor or the temperature of the exit stream.
Besides k fractional conversions Nc+2 (inlet stream), 2
more specifications are required. Typically: heat duty
and pressure drop.
REACTOR SIMULATION

Rstoic: specifications
Use Setup Reactions sheet to specify the
Stoichiometry and molar extent or conversion for
each reaction
Use Setup Specifications sheet to specify the
reactor outlet operating conditions
Two of temperature, pressure, duty and vapor
fraction
The phases to consider in flash calculations
(Default: Vapor-Liquid)
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REQUIL
REACTOR SIMULATION

REQUIL(1)
exp exp ...
i
i i
i
eq i
i
G
B
K c A
RT T
v
v
| |
= = = + +
|
\ .
[
Useful when there are many components, a few known
reactions, and when relatively few components take part in
the reactions
EQ Models provide a better description than Conversion
Model for many industrial reactors.
The equilibrium reactor model solves simultaneously the
energy balances and the following equation for each
reaction.
(the coefficients A, B are obtained from the simulator
database)
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REQUIL(2)
Performs single -phase property calculations or twophase
flash calculations nested inside a chemical equilibrium
loop
Cannot perform three-phase calculations
Also perform solid (conventional) calculations
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REQUIL (optional)
User can restrict equilibrium by specifying one of:
Molar extent of the reaction
A temperature approach to chemical equilibrium
* Temperature approach is the number of degrees above the
reactor temperature at which chemical equilibrium is determined
T
Equil
=T
R
+ T.
Entrainment sheet to specify the fraction
of the liquid or solid phase in the product
that is entrained in the vapor outlet stream
REACTOR SIMULATION

REQUIL (Results)
Summary
Outlet temperature and pressure
Heat duty
Net heat duty
Molar vapor fraction
Mass, mole and enthalpy balance
Equilibrium constants. Not reported for reactions where
restricted molar extent specified
REACTOR SIMULATION

Example and tips
Gas-phase synthesis of methanol from syngas (exot. React)
(Ex: Stoichiometrically fed)
( )
( )
( )
2 3
2
13
3
2
2
3 2
4.8 10 exp 11, 458 /
4 1
eq
CO H CH OH
X X
K T
X P

+ =
= =
Tips:
Think about the results first!
The calculation must fit the expected results!
A separate analysis of the reactor can be helpful to
set/understand the operation condition in the process
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Input Data: None (Stoichiometry optional)
RGIBBS
REACTOR SIMULATION

RGIBBS (1)
It consider all possible reactions by minimizing the
Gibbs free energy of the mixture subject to a material
balance.
Reactions (stoichiometry) do not require (optional) to
be specified, but feed and product streams do. All
components for the current flowsheet are considered.
Useful
if one wishes to examine the thermodynamics
associated with converting a given stream to desired
products.
to solve problems at first stages of the synthesis
process when not much data are available.
REACTOR SIMULATION

RGIBBS (2)
Use model for:
Single phase (vapor or liquid) chemical equilibrium
Phase equilibrium with no chemical reactions
Phase and/or chemical equilibrium with solid solution
phases
Simultaneous phase and chemical equilibrium
This is the only Aspen Plus Unit Operation model
that calculates solid-liquid-vapor equilibrium.
REACTOR SIMULATION

RGIBBS (Specifications)
Specified on the Setup Specification sheet the:
Reactor Conditions
Pressure and either Duty or Temperature
Calculation options for phase, chemical, and
restricted chemical equilibrium
Maximum number of fluid phases to consider in
the equilibrium calculations
REACTOR SIMULATION

RGIBBS (Specifications 2)
REACTOR SIMULATION

RGibbs: Phase & Chemical Equilibrium
By default, all components entered on the Components Specification
Selection sheet are possible fluid phase or solid products
You can limit the number of possible products by using the Setup
Products sheet
Tries to distribute all species among the specified solution phases
by default
Use Setup Products sheet to assign different sets of species to each
solution phase
You can assign different thermodynamic property methods to each
phase
REACTOR SIMULATION

Rgibbs (Results)
REACTOR SIMULATION

Ejercicio
REACTOR SIMULATION

Se pide:
Using RGibbs and either a Design Specification or Sensitivity
Analysis to determine:
Maximum temperature at which the reactor can operate
to produce a mixture of ethylene and ethane (not more than
1% acetylene by mole). What is the conversion of ethane?
Minimum temperature at which the reactor can operate to
produce a mixture of ethane and acetylene (not more than
1% ethylene by mole). What is the conversion of ethane?
Temperature at which equilmolar quantities of acetylene
and ethylene are produced
* [Hint: use T range of 500-2000 C]
REACTOR SIMULATION

Basic Kinetic Models
( )
( )
( ) ( )
( )
( ) ( )
0
0
0
0
0
RCSTR ,
RPLUG , , 0
1
RCSTR , , 0
volumetric flow rate inlet vol. flow rate
: mole avilable at given instant
vector of molar concentrations vecto
Q Q V T
d Q
T V
dV
d N
T t
V dt
Q Q
N
=
= = =
= = =
= =
= =
0
c c r c
c
r c c c
r c c c
c c r of inlet concentrations
temperature vector of reaction rates reactor volume T V = = = r
REACTOR SIMULATION

Input Data: Stoichiometry and kinetics
REACTOR SIMULATION

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Kinetic Reactor Models
It needs kinetics
The allow determination of volume
kinetic reactor models are useful only if kinetic data
are available
They allow introduction of LH kinetics, multiple
reactions, etc
Besides k set of reaction data and Nc+2 specification
of inlet streams, 3 more specifications are required.
Typically: heat duty, pressure drop and reactor volume.
In RPLUG you will have to provide the length and
diameter of the tubes.
In RPLUG, optionally, temperature profile can be
specified.
REACTOR SIMULATION

Specifying the simulation
involving reactors
1. Specification of reactions
Species
Stoichiometry (except to RGIBSS)
Other (reactor type specific)
Conversion
Kinetics
Other
2. Specification of reactor
REACTOR SIMULATION

Specifications of Reactions
It is necessary to specify R chemical
reactions involving C chemical species.
1
0 1,....,
chemical formula for species
stoichiometric coefficient for species in reaction
(negative for reactants, positive for products, 0 for inerts)
C
ji i
i
i
ji
A j R
A i
i j
v
v
=
= =
=
=
REACTOR SIMULATION

Example
Hydrodealkylation of toluene to produce benzene
Rewrite in stoichiometric form.
7 8 2 6 6 4
6 6 12 10 2
primary reaction
2 side reaction
C H H C H CH
C H C H H
+ +
+
7 8 2 6 6 4
6 6 12 10 2
=0
2 =0
C H H C H CH
C H C H H
+ +
+ +
What are the chemical species A
j
and the
stoichiometric coefficients v
ij
?
REACTOR SIMULATION

Evolution of Reactor Models During the
Design Process
Ideal reactor models are often used early in the
process design.
Reactor effluents and heat duties are needed
Details of the reactor design are less important.
Ideal models are replaced by custom-made models
as the details gain significance.
All commercial flowsheet simulators provide for
insertion of user-generated models.
Refined as data from laboratory or pilot plant become
available
ASPEN can estimate parameters for custom models
through non-linear regression.
REACTOR SIMULATION

Summary
All species (components) involved in the reactions
have to be previously specified
Stoichiometry have to be specified (ex: RGIBBS)
Heat balance is optional
Profiles (C,T) only possible in RPLUG
DOF : (inlet streams + 2+r specifications)
The choice of reactor model depends on the data
available, and the required output for your
simulation (detailed vs. first estimates)
REACTOR SIMULATION

Example:
Pyrolysis of benzene in a Plug flow
reactor
Objetive: To study the pyrolysis of benzene at T=1400 F and 1 atm
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REACTOR SIMULATION

Simulacin y Optimizacin de Procesos Qumicos

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