CH6610

Chemical Reactor Engineering

Assoc. Prof. Dr. Vu Dinh Tien
Faculty of Chemical Engineering - SCLS
Topic 4 - Theory
Isothermal Reactor Design: Steady State

Fogler, Chapter 5
• Isothermal Reactor Design Logic
• Batch Reactors
• CSTRs
• PFRs
• Pressure drop in flow reactors

Slide 2
Introduction
• In Topics 1-2 we discussed mole balances on reactors and the
manipulation of these balances to predict reactor sizes.
• In Topic 3 we discussed reaction-rate laws, and reaction
stoichiometry.
• For the next two weeks, we will combine reactions and reactors
as we bring all the material in the preceding weeks together to
arrive at a logical structure for the design of various types of
reactors.
• By using this structure, it is possible to solve reactor engineering
problems by reasoning, rather than by memorising numerous
equations together with the various restrictions and conditions
under which each equation applies (e.g., whether or not there is a
change in the total number of moles).

Slide 3
Isothermal reactor design based
on conversion
• This structure allows development of
a few basic concepts and then to Week 1

arrange the parameters (equations)

associated with each concept in a
variety of ways.
Week 2
• Otherwise it would be required to
choose or perhaps memorise the
correct equation from a multitude of
equations that can arise for a variety
of different combinations of reactions,
reactors, and sets of conditions. Week 3

• The challenge is to put everything

together in an orderly and logical Week 4
fashion so that we can arrive at the
correct equation for a given situation.

Slide 5
Isothermal reactor design based
on conversion
• Step 1 is to begin by choosing the appropriate mole balance
for one of the three types of reactors shown.
• After making our reactor choice (e.g., PFR), we make our
second choice in step 2, whereby we choose the rate law.
• In step 3 we specify whether the reaction is gas or liquid
phase and use that information to use stoichiometry to
express all concentrations in terms of conversion.
• Finally, in step 4 we combine Steps 1, 2, and 3 and either
obtain an analytical solution or solve the equations using an
ODE solver (e.g. Matlab or Excel).

Slide 6
The Logic of Isothermal Reactor
Design In - Out + Generation = Accumulation
1. Set up mole balance for V dN j
specific reactor Fj0 − F j +  rj dV =
dt

Batch CSTR PFR

2. Derive design eq. in terms
of XA for each reactor

3. Put Cj is in terms of X A
and plug into rA
(We will always look at
conditions where Z0=Z)

4. Plug rA into design eq and solve for the time

(batch) or volume (flow) required for a specific XA

Slide 7
Batch Reactor Operation (1)
A→B -rA = kCA2 2nd order reaction rate

Calculate the time required for a conversion of XA in a constant V batchreactor

dX A
✓ Mole balance N A0 = −rA V
dt
✓ Rate law −rA = kC A 2

✓ Stoichiometry (put CA in
terms of X)

✓ Combine

Batch Volume is constant, V=V0

→ NA0
dX A
dt
( )
= k C A0 2 (1− X A )2 V0

Slide 8
Batch Reactor Operation (3)
A→B -rA = kCA 1st order reaction rate
Calculate the time required for a conversion of XA in a constant V batch reactor

dX A
✓ Mole balance N A0 = −rA V
dt
✓ Rate law −rA = kCA

✓ Stoichiometry (put CA in CA = C(1-XA)

terms of X)
dX A
✓ Combine N A0 = kC A0 (1− X A ) V
dt

Batch Volume is constant, V=V0

dX A
Mole balance as a function of conversion → N A0 = kC A0 (1− X A ) V0
dt

Slide 10
Typical Cycle Time for a Batch
Polymerization

Total Cycle Time tt for a batch process is much longer than the reaction time
because it takes time to set up, heat, and clean the reactor each time it is used

Activity Time (h)

1. Charge feed to the reactor and agitate (tf) 1.5 - 3.0
2. Heat to reaction temperature (te) 0.2 – 2.0
3. Carry out reaction (tR) (varies)
4. Empty and clean reactor (tc) 0.5 – 1.0
Total time excluding reaction 3.0 – 6.0

Total Cycle Time tt = tf + te + tR + tc

Slide 12
CSTR Operation (1)
A→B -rA = kCA Liquid-phase 1st order reaction rate
Calculate the CSTR volume required to get a conversion of XA
𝐹𝐴0𝑋𝐴
✓ Mole balance 𝑉=
−𝑟𝐴
✓ Rate law −𝑟𝐴 = 𝑘𝐶𝐴

✓ Stoichiometry (put CA in 𝐶𝐴 = 𝐶𝐴0(1 − 𝑋𝐴)

terms of X)
𝐹𝐴0𝑋𝐴 Put FA0 in
✓ Combine 𝑉=
𝑘𝐶𝐴0 1 − 𝑋𝐴 terms of CA0
Volume required to
𝐶𝐴0𝜐0𝑋𝐴 𝜐0𝑋𝐴
→𝑉 = →𝑉 = achieve XA for 1st
𝑘𝐶𝐴0 1 − 𝑋𝐴 𝑘 1 − 𝑋𝐴 order rxn (0=)

Slide 13
Scaling CSTRs
• Chemical engineers are involved in scaling up a laboratory scale reaction to
the pilot plant scale or full-scale reactor
• If one knows the volume of the pilot-scale reactor required to achieve XA,
how is this information used to achieve XA in a larger reactor?
Suppose for a 1st order irreversible liquid-phasereaction:
0 X A 0 X A
known: Vsmall = want: Vbigger =
k (1− X A ) k (1− X A )
Want XA in the small reactor to be the same as XA in the bigger reactor
k in the small reactor is the same as k in the bigger reactor
0 in the small reactor must be different from 0 in the bigger reactor
So the reactor volume V must be proportional to the volumetric flow rate 0
How?

 = V 0 →  =
XA Space time  (residence time) required to
k (1− X A ) achieve XA for 1st order irreversible rxn
Slide 14
Scaling CSTRs with Spacetime 
=
XA Space time  (residence time) required to
k (1− X A ) achieve XA for 1st order irreversible rxn

A→B -rA = kCA 1st order reactionrate

So if you know the spacetime  required to get a conversion of XA in a

CSTR, you can use that to achieve the same XA in a different size CSTR

What  is required to achieve a specific XA?

Rearrange to get XA 𝑋𝐴
in terms of : 𝜏=
𝑘 1 − 𝑋𝐴

CSTR relationship between  and

𝜏𝑘 XA for 1st order liquid-phase rxn
𝑋𝐴 =
1 + 𝜏𝑘 (isothermal and V = V0)

Slide 15
Damköhler Number, Da

Estimates the degree of conversion that can be obtained in a flow reactor

First order irreversible reaction:

How is XA related to Da in a first order irreversible reaction in a flow reactor?

From previous
XA =
 k → X = Da
slide: 1+  k
A
1+ Da
Slide 16
Damköhler Number, Da
−rA0V rate of reaction at entrance reaction rate
Da = = =
FA0 entering flow rate of A convection rate
Estimates the degree of conversion that can be obtained in a flow reactor

Relate XA to Da for a 1st Da = k

k Da
order irreversible rxn in X A = 1st order → XA =
a flow reactor: 1+ k irreversible rxn 1+ Da

If Da<0.1 for this 1st order irreversible rxn in a flow reactor, then
Da 0.1
XA = → XA = = 0.091
1+ Da 1+ 0.1

If Da>10 for this 1st order irreversible rxn in a flow reactor, then

Da 10
XA = → XA = = 0.91
1+ Da 1+ 10
Slide 17
Sizing CSTRs for 2nd Order Rxns
A→B -rA = kCA2 Liquid-phase 2nd order reaction rate

Calculate the CSTR volume required to get a conversion of X

FA0 X 0CA0X
• Mole balance V= =
−rA −rA

• Rate laws −rA = kC A 2

• Stoichiometry CA = CA0 (1− X)

In terms of space time?
• Combine
0CA0X
V= or
kCA02 (1− X)2

In terms of conversion? X=
(1+ 2kCA0 ) − 1+ 4kCA0
2kC A0
2nd order liquid
irreversible reaction In terms of X as a
X=
(1+ 2Da) − 1+ 4Da
Da = kCA0 function of Da? 2Da
Slide 18
Liquid Phase Reaction in PFR
LIQUID PHASE: Ci ≠ f(P) → no pressure drop
2A → B -rA = kCA2 2nd order reaction rate
Calculate volume required to get a conversion of XA in a PFR
& solve for V for ANY ORDER RXN
Be able to do these 4 steps, integrate

dX A −rA
✓ Mole balance =
dV FA0

✓ Rate law −rA = kC A 2

✓ Stoichiometry (put CA in CA = C (
terms of X)

✓ Combine
dX A
=
( )
k C A0 2 (1− X A )2
dV FA0
XA V
FA0 dX A
→  =  dV
(
k CA0 2
)0 (1− X A )2
0
See end of lecture for integrals
frequently used in reactor design
Liquid-phase 2nd order reaction in PFR

Slide 24
Liquid Phase Reaction in PBR
LIQUID PHASE: Ci ≠ f(P) → no pressuredrop
2A → B -r’A = kCA2 2nd order reaction rate
Calculate catalyst weight required to get a conversion of XA in a PBR
Be able to do these 4 steps, integrate &

dXA −r 'A
=
solve for V for ANY ORDER RXN

✓ Mole balance
dW FA0

✓ Rate law −r 'A = kC A 2

✓ Stoichiometry (put CA in CA = C (
terms of X)

✓ Combine
dX A
=
( )
k C A0 2 (1− X A )2
dW FA0
FA0 XA dX A W FA0  X A 
→  
= dW → =W
(
k C A0
2
) 0 (1− X A )2 0 (
k C A0  )
2  1− X 
A

See end of lecture for integrals

frequently used in reactor design Liquid-phase 2nd order reaction inPBR
Slide 25
 Effect of  on  and XA
− NT0 Change in total # moles at XA =1
 = NTf =
NT0 total moles fed
: expansion factor, the fraction of change in V per mol A reacted
0: volumetric flow rate
 varies if gas phase & moles product
 = 0 (1+  X)
≠ moles reactant, or if a P, T, or Z occurs
No P, T, or Z occurs, but moles product ≠ moles reactant →
 = 0 (1+  XA )
•  = 0 (mol product = mol reactants):  = 0: constant volumetric flow rate as XA
increases
•  < 0 (mol product < mol reactants):  < 0 volumetric flow rate decreases as
XA increases
• Longer residence time than when  = 0
• Higher conversion per volume of reactor (weight of catalyst) than if  = 0
•  > 0 (mol product > mol reactants):  > 0 with increasing XA
• Shorter residence time than when  = 0
• Lower conversion per volume of reactor (weight of catalyst) than if  = 0
Slide 28
Pressure Drop in PFRs & PBRs

Slide 29
Ergun Equation relates P to W

20
 = NTf − NT0 =  yA0
P
y= =
P0 NT0 Ac c (1−  )P0
volume of solid
(1−  ): fraction of solid in bed =
total bed volume
AC: cross-sectional area C: particle density
: constant for each reactor, calculated using a complex
equation that depends on properties of bed (gas density,
particle size, gas viscosity, void volume in bed, etc)
: constant dependant on the packing in the bed

Slide 31
Gas Phase Reaction in PBR with ΔP
-r’A = kCA2 2nd order reaction rate
GAS PHASE: A → B
Calculate dXA/dW for an isothermal ideal gas phase reaction with P
dX A
✓ Mole balance FA0 = −r 'A
dW

✓ Combine with rate law

and stoichiometry

Relate P/P0 to W

Ergun Equation can be simplified by using y=P/P0 and T=T0:

dy 
= − (1+ XA)
dW 2y
Simultaneously solve dXA/dW and dP/dW (or dy/dW) using
differential equation solver (e.g. Matlab or Excel)
Slide 32
Analytical Solutions to P/P0
Sometimes P/P0 can be calculated analytically. When T is constant and  = 0:

Slide 33
Topic 4 – Theory: Summary

• This lecture presents the heart of chemical reaction

engineering for isothermal reactors.
• From this lecture you should be able to:
1. apply the chemical reaction engineering algorithm
building blocks to any of the reactors discussed: batch
reactor, CSTR, PFR, and PBR.
2. account for pressure drop and describe the effects of the
system variables bed weight on the PBR conversion.
3. use conversion to solve a range of chemical reaction
engineering problems.

Slide 36