CH EN 5253

Process Design II
Lecture 08
Attainable Region
January 24, 2020
 Books
 Product and Process Design Principles: Synthesis, Analysis and Evaluation:
(4th Edition)

by J. D Seader, and Warren D. Seider and Daniel R. Lewin,

– Chapter 8

 Attainable Region Theory: An Introduction to Choosing an Optimal Reactor

by David Ming, David Glasser, Diane Hildebrandt, Benjamin Glasser, Matthew

Metgzer

2
 Announcements
• One question from this lecture in HW4

3
Stoichiometry and Kinetics

4
Example: van de Vusse Kinetics (1964)

Desired Reaction Stoichiometry

k1=0.01 s-1
k1=05.0 s-1
k1=10.0 s-1
k1=100 m3 kmol-1 s-1

Rate Equations
Reactor Design Equations

6
PFR Design Equations

7
 PFR Design Equations

x2 x2
dx dx
V  FA0    V / Q  C A0 
x1
 rA x1
 rA

dC A
rA   k1C A  k 2C B  k 4C A2
d
dC B
rB   k1C A  k 2C B  k3C B
d
Solve Numerically (e.g. Matlab)

dC A
rA    k1C A  k 2C B  k 4C A2
d
dC B
rB   k1C A  k 2C B  k3C B
d
Solve Numerically

Initial Condition
Solve Numerically
CSTR Design Equations

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 CSTR Design Equations

FA0 x FA0 ( x2  x1 ) C A0 ( x2  x1 )
V   V /Q 
  rA  exit   rA  x2   rA  x2

C Ao  C A   (k1C A  k 2C B  k 4C A2 )
C B   (k1C A  k 2C B  k3C B )
Solve Numerically

C Ao  C A   (k1C A  k 2C B  k 4C A2 )
C B   (k1C A  k 2C B  k3C B )
Solve Numerically

Initial Condition

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Solve Numerically
Concentration Space of PFR and CSTR

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 Concentration Space of Reactors

• Solve the reactor design equations numerically

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 Background: Some Basics

You already know these stuffs.

How can you alter the concentration space?

and

Why will you do that?

Attainable Region

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 Attainable Region

Graphical method that is used to determine

the entire feasible space concentrations
– Determine the highest selectivity
– Identify reactor configurations for optimal products

5 steps to construct AR
Attainable Region for PFR

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 Step 1
Begin by constructing a trajectory for a PFR from the feed
point, continuing to the complete conversion of A or
chemical equilibrium

1 1
PFR
 Step 2
Plot the PFR trajectory from the previous results. Check to see if
rate vectors outside AR point back into it (e.g. Look for non-convex
regions on the curve. Tangent line passing (1,0))
 Step 3
Expand the AR as much as
possible with straight arcs that
represent mixing of reactor
effluent and feed stream

Maximum feasible space

concentrations using single
PFR and bypass

1 (1-) 1
PFR

 How do you calculate bypass
fraction for desired concentrations
in the outlet?

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Interpreting points on mixing line

Larger Attainable
Region

CA=0.72
CB=0.00004 Find out  here.

1 (1-) 1
CA=1 PFR CA=0. 2187
CA=0.72
CB=0 CB=0.00011
CB=0.00004

CA=1
CB=0
 Mixing of Streams
Reactant Bypass
 

    )

c1 c2

c Total=1   s
  A =0.72=1 +0 .2187 ( 1−  )
C
  B= 0.00004=0 +0.00011 (1 − )
C

Feed mixing fraction:  = 0. 64

All points on the arc

=0

CA=0.2187
CB=0.00011

=1
=0.64
CA=0.72
CB=0.00004

CA=1
CB=0

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Attainable Region for CSTR

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 Step 4
If a mixing arc extends the attainable region on a PFR
trajectory, check to see if a CSTR trajectory can extend
the attainable region
For CSTR trajectories that extend the attainable region,
add mixing arcs to concave regions to ensure the
attainable region remains convex
Plot extends attainable region

Enlarges Attainable Region

CSTR

1 (1-a) 1
CSTR
a
Combined Attainable Region
for
PFR and CSTR

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Possible Configuration at this point

PFR PFR + bypass CSTR CSTR + bypass

β = 1 1-α-β = 0 β=0 β=0
α = 0 0<α < 1 α = 0 0<α < 1
Can you do better than this?

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 Few reactor configures
PFR
PFR
CSTR CSTR CSTR

PFR

PFR
PFR PFR
CSTR CSTR
PFR
CSTR
Try this one
PFR

CSTR CSTR
CSTR
CSTR
 Step 5

A PFR trajectory is drawn from the position

where the mixing line meets the CSTR trajectory.
If this PFR trajectory is convex, it extends the
previous AR to form an expanded candidate AR.
Then return to Step 2. Otherwise repeat Step 3
Solve PFR equations with modified initial
conditions

New feed point, hence

New Initial Condition for PFR
CA=0.3813
CB=0.000099
for  = 0

AR of CSTR with bypass

 Maximum Attainable Region
1
(1-) 1
Highest Selectivity PFR 1
CSTR


CA=0.185
CB=0.000124
 Results
Graphical method that is used to determine
the entire feasible space concentrations
• Determine the highest selectivity

CA=1 CA=0.38 CA=0.185

CB=0 CB=0.0001 CB=0.000124
PFR
Maximum CB
CSTR
Minimum CA

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End of first point “Product Selectivity”

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Graphical method that is used to determine
the entire feasible space concentrations
• Identify reactor configurations for optimal products

What is optimization of products?

How can you achieve this?
 Product Optimality
• Annualized, operating, and capital costs might favor
designs that don’t give the highest selectivity
• If objective function (e.g. $ = f{CA} + f{CB}) can be
expressed in terms of the axis variable, a family of
objective contours can be plotted on top of the AR
– The point where a contour becomes tangent to the AR is
the optimum
 Profit ($) = 15000*CB-15*CA2
Optimal point ( Highest profit)
Highest Selectivity

Iso-profit contours
 Other factors to consider
Temperature effects
• Changing temperature will change the AR
• Need energy balance for non-isothermal reactions
• Make sure to keep track of temperature
 Limitations

• Need to know feed conditions

• AR graphical method is 2-D and limited to 2
independent species
• Systems with rate expressions involving more than 2
species need to be reduced
– Atom balances are used to reduce independent species
– Independent species = #molecular species - #atomic
species
• If independent species < 2, AR can be used by Principle of Reaction
Invariants