Che416 Lecture Notes Ai

CHEMICAL REACTION
ENGINEERING II
2016/2017 session
CHE 416
Course lecturers:
Dr. Ayeni O,
Engr. Sanni
CHEMICAL KINETICS AND

REACTOR DESIGN:
Motivation for understanding chemical
kinetics and reaction design:
This is what makes us chemical engineers
the reactor is the central feature of most
chemical processes.
Even if separation costs dominate, the
reactor often determines the separation
costs.
Chemical reactions are ubiquitous in nature
and industry.
2
COURSE OUTLINE:CHE416
IDEAL REACTORS
ASSUMPTIONS (IDEAL VS. REAL)
MATERIAL BALANCE / PERFORMANCE
OR DESIGN EQUATIONS
COMPARISON OF IDEAL REACTORS
NONISOTHERMAL OPERATION
ENERGY BALANCE EQUATION
APPLICATION TO DESIGN
OUTLINE:CHE416 CONTD.
REAL VERSUS IDEAL REACTORS

SOURCE OF DEVIATIONS
RESIDENCE TIME DSTRIBUTION
RTD FUNCTIONS
CONVERSIONS-1ST ORDER RXNS
REACTOR MODELS
REQUIREMENTS FOR PASSING

THIS COURSE
ATTENTION IN CLASS
RE-READ NOTES
PRACTICE SOLVING QUESTIONS
YOURSELF
ASK QUESTIONS TO BE SURE YOU
UNDERSTAND
Some useful texts

1. Chemical reaction engineering by
Levenspiel O.
2. Elements of Chemical reaction
engineering by Fogler S.
3. Chemical reactor analysis and
design by Froment and Bishof
4. Fundamentals of chemical reaction
engineering by Holland, C.D. and
Anthony, R.G.
WHY IDEAL REACTORS?
Represent distinct extremes of mixing

(100% in BR and CSTR; 0% in axial
direction for PFR)
1. Ideal reactors simpler to analyse [well
defined flow pattern of fluid in reactors]
2. More complex real reactors can be
examined in terms of ideal reactors
3. For new designs ideal reactors help
determine type of mixing that leads to
better results
WHY IDEAL REACTORS?

Contd.
much to gain from a study of ideal

reactors.
estimate the size of the required
reactor syst.
INSIGHT into:
the operation of the real reactors
Effect of parameters on results
most important factors to control
Hence powerful models for chemical
reaction systems
WHAT ARE IDEAL REACTOR

MODELS
Based on assumptions about mixing

patterns within REACTORS
One of the assumptions represent the
best way of contacting the reactants
Easy to treat mathematically
Insights obtained are significant for
real reactors-type of mixing,
important design parameters, better
control
Ideal reactor
types:
1.Batch Reactor (BR)

100% mixing
2.Continuously(operat
ed) Stirred Tank
Reactor (CSTR)
10
Batch Reactor (BR)

operates in a discontinuous way(wrt
time)
reactants and any other substances
(catalyst, solvent etc.) are loaded into
the reactor at beginning
Contents subjected to perfect mixing
(and left to react) for a certain period.
The resultant mixture is then
discharged.
11
Batch reactor: homogenous

reaction mixture
12
Batch Reactor (BR)2

operates in unsteady mode with
respect to time at any position
Composition at any point in
reactor changes continuously w.r.t
time
1st order reaction:CA=CA0e-kt
operates in steady mode w.r.t
space. No variation from point to
point because of perfect mixing at
any point in time
CHANGES IN A Batch
Reactor
reactants are consumed and

products formed with reaction
-the composition of mixture
changes continuously[reactants
decrease and products increase)
at any given time there is no
variation in composition at diferent
points in the reactor because of
perfect mixing inside the reactor
15
CA VS t,
CA VS t,p Fig
1
17
Q2
The gas-phase reaction
A B+C
is carried out isothermally in a 20-dm3 constant-volume batch reactor. Twenty moles of pure A is initially placed in the reactor. The reactor is well
mixed
(a) If the reaction is first order with a specific rate constant of 0.865 min-1
calculate the time necessary to reduce the number of moles of A in the reactor to 0.2 mol.
(Ans.: t = 5.3 min)
(b) If the reaction is second order with a specific rate constant of 2 dm3/ mol.min, calculate the time necessary to consume 19.0 mol of A.
(c) If the temperature is 127"C, what is the initial total pressure?
What is the final total pressure assuming the reaction goes to completion?
Q3
Repeat Q2 assuming the reaction is in a constant-pressure batch reactor
Q4
The irreversible gas-phase nonelementary reaction

A+2B - - - -> C
is to be carried out isothermally in a constant-pressure batch reaction. The feed is at a temperature of 2270C, a pressure of 1013 kPa,
and its composition is 33.3% A and 66.7% B. Laboratory data taken under identical conditions are as follows:
-rA(mol/dm3.s)x103 0.0l
0.005
0.002
0.001
-xA
0.0
Calculate :
The volume of the reaction mixture at xA=0
The time required to attain 60% conversion
The volume of the reaction mixture at xA=0.60
0.2
0.4
0.6
Advantages/Disadvantag
es of BR
is simple,
needs little supporting
equipments,
high flexibility-high conversions
through high reaction time as
desired
ideal for small-scale
experiments (kinetics studies).
Advantages/Disadvantag
es
of
BR
2
single unit may be used
for the
manufacture of relatively small
amounts of diferent material
(drugs, dyes, cosmetic articles)
not a dedicated unit
Disadvantages -idle periods (for
loading, unloading, cleaning,
heating etc).
Labour cost
Design equation of BR
Obtained from the law of conservation
of matter.
Written for any component in the
system [ reactant, product, inert]
Usually in terms of limiting reactant ,A
Control volume is the whole volume of
reactor because of uniform conditions
within it
element of volume= Control volume
Control
volume/element of
Reactions occur involume
a localized region of
space
Control volume or element of volume is
any region of space that has a finite volume
with boundaries that clearly separate the
region
from the rest of the universe.
real or abstract , macro sized
Chosen according to the dictates of the
analysis that we are undertaking
22
Law of conservation of
mass
a
Balance after t>0

Rate in=0
no inflow after charging
Rate out=0
no outflow after charging
Rate of disappearance by reaction=V(-rA)
V(-rA)= vol x [mol/vol-time]=mol/time
Rate of accumulation=dNA/dt
t=reaction time
V= volume of the reaction mixture
Substituting in equation:
0
-0 V(-rA)
=
-NA0dXA/dt
Integrating between from t=0, XA=0
X Ae
dt N
A0
dX A
V( rA )
t NA0
X Ae
dX A
V( rA )
For constant volume reaction mixture

t CA 0
X Ae
dX A
( rA )
equation gives time required for a desired level

25
of
conversion
Integral
evaluated by methods discussed
Evaluating the integral

t CA 0
X Ae
dX A
CA 0
( rA )
CA
CA 0
CA 0
d CA
d CA

( rA )CA 0 C A ( rA )
CA C A 0 (1 xA )
d C A C A 0 d xA
d C A / C A 0 d xA
26
Reaction time, t, is the

performance measure for a
Batch Reactor
Integral =area under the curve of
1/(-rA ) vs. XA.
It may be evaluated:
1.Analytically
2.Graphically
3.Numerically( minimum of 5
points considered sufficient)
27
f(x)
Graphical
1
2
3
a=0
x=(a+b)/
b=XAe
28
NUMERICAL integration :
Simpsons 1/3 rule
Divide area into even number of
equalsize strips of width h
Area=(h/3)x[ENDS + 4 x ODDS + 2 x
EVENSS]
For 4 equal size strips
Area=(h/3) x [(f0 + f4) +4(f1 + f3)+2f2 ]
h=(b-a)/4
Applicable for even number of strips
Limitations exist for this calculation
29
Variable volume reaction mixtureconstant pressure reactor for

gas phase reaction
Substituting in the batch reactor design equation
CONTINUOUS STIRRED TANK

REACTOR (CSTR)
feed mixture continuously enters and the outlet
mixture is continuously withdrawn. Hence
Continuous refers to the inflow and outflow of
materials. Hence Continuous flow stirred tank reactor
is a better name CFSTR
CSTR also misses the essence of the idealization
completely
ideality arises from assumption that the reactor is
perfectly mixed and hence homogeneous. Hence:
Continuous perfectly mixed reactor(=CPMR) is an
even better name
used alone or as part of a battery

of CSTRs
31
CSTR: Homogeneous
reaction mixture,
constant inflow &
outflow
Steady inflow
Steady outflow
32
33
CSTR contd2.
mixing so perfect that concentration
and temperature are spatially uniform
within whole of reactor and
correspond to those of the exit stream;
operates in a steady mode w.r.t.
time
at all times, Ci is same at any point
operates in a steady mode w.r.t.

Space
Ci is same at all points at any t
35
Design equation: CSTR

element of volume= whole
reactor.
Why?whole
reactor
forms
Rate in=FA0
a homogeneous mixture
Rate out=FAe
Rate of disappearance by reaction =
V(-rA)
Rate of accumulation = 0 (steady
state)
FA0 - FAe- V(-rA)=0
CSTR
contd.
reactants continuously fed into the reactor

products continuously drawn from reactor
*
Also called vat,
backmix reactor,
Mixed-flow reactor
100% back mixing reactor
38
Term In Square Brackets

=area of the rectangle: 1/
(-rAe) By XAe
Rearranging to obtain the space time,
CA0/-rAe
CA0/-rA
xA
xAe
39
40
VCSTR=[FA0/(-rA)] x XAe
Space time and space

velocity
= time required to process one reactor volume of feed
measured at specified conditions, usually feed
conditions
= V/vo = (reactor volume)/(volumetric feed rate
=space time
Space velocity=1/space time
But feed and reaction mixture may be in different
phases.
gas hourly Space velocity=GHSV=
= [volume of gaseous feed per hour]=/[volume of
reactor]
liquid hourly Space velocity=LHSV=
=[volume of liquid feed per hour]/[volume of reactor]
feed may enter as a liquid but react as a vapour
42
-important to state conditions
APPLICATION OF CSTR.
For continuous production
WHEN INTENSE MIXING IS REQUIRED
CAN BE USED ALONE OR AS part OF
BATTERY of CSTRs
EASY TO MAINTAIN GOOD
TEMPERATURE CONTROL-perfect
mixing
CONVERSION OF REACTANT PER
VOLUME IS LOWEST OF THE FLOW
REACTORS- large volume is required
USED FOR MOST LIQUID PHASE
REACTIONS
43
Plug/Piston/ slug flow reactor

[PFR]
Continuous Tubular
Reactors (CTRs).
FLUID flows orderly through the
Plug flow Tubular Reactors
reactor
(PFTR)
No element of fluid mixes with or

Overtakes any other element ahead
or Behind.
There may Be Lateral Mixing,
No diffusion along the flow path
(0% of backmixing).
44
45
Plug flow Tubular

Reactors (PFTR)
CONTINUOUS OPERATION
reactants continuously fed into the
reactor
products
continuously
drawn
from
reactor
operates in a steady mode wrt. time
[at all times, Ci is same at a given point]
Spatial variation in composition and
temperature from entrance to exit of
reactor
PFR or PFTR or CTRs

Variation in composition and
temperature along the length of
reactor
The PFR model works well for many
fluids: liquids, gases, and slurries.
turbulent flow and axial difusion cause a
degree of mixing in the axial direction in
real reactors
PFR model is appropriate when these
effects are sufficiently small that they
can be ignored.
48
Design equation2
DESIGN EQUATION: PFR

element of volume is a section of tube
of volume V, small enough for the
rate of reaction within it to be
considered uniform.
Rate in (moles / time) =FA
Rate out (moles / time) = FA + FA
Rate of disappearance by reaction =
V(-rA)
Rate of accumulation =0 (steady state)
Substituting in balance equation
50
FA-(FA+FA)-(-rA)V=0. Simplifying
yields
-FA=(-rA)V
FA/V=-(-rA)=rA
As V0, equation becomes
dFA/dV =(rA) or dV= dFA/(rA)
Diferentiating FA = FA0(1- XA ) w.r.t V,

dV =FA0 [dXA/(-rA)]
51
From : FA= FA0(1XA)
Separating variables
and integrating to give volume of reactor
Space time
Applications of PFR
Large-scale reactions
Homogeneous or heterogeneous reactions
Continuous production
Most gas phase reactions
Relatively Easy to maintain(no moving
parts)
Highest conversion per volume
Difficult to control temperature within the
reactor, hence hot spots for exothermic
rxns
As one long tube or as a tube bank
53
Actual residence time and

space time
THE actual time a fluid element

resides in the reactor will be
equal to the space time only if:
1.There is no change in the number
of moles during the reaction
2.There is no change in
temperature along the reactor
3.There is no change in pressure
Because: = vo(1+XAA) [T /T0][P
0 /P]
Actual residence time: PFR

If the time to traverse an element of
volume of
reactor dV at constant and pressure, is dt r
then
From diferential form of the design equation
Substituting for dV from above,

tr=Actual residence time of fluid in reactor,55
Actual residence time: PFR

Summingcontd.
up over the whole length of the reactor- by
integ
Q
The vapor-phase cracking of acetone to ketene and methane:
CH3OCH3 CH2O+ CH4
is first-order with respect to acetone and the specific reaction rate can be expressed by:
k=exp(34.34-34222/T) ; where k is in reciprocal seconds and T is in Kelvin.
In this design, it is desired to feed 2.5 g mol/min of acetone to a tubular reactor that is operated isothermally.
The feed of pure acetone enters at 1000 K and a pressure of 162 kPa. Assuming the same constant pressure
and temperature throughout the reactor, determine for 40% conversion of the acetone
a)
b)
c)
d)
the space time ,

space velocity and
the actual residence time
Explain any difference between the space tie and the actual residence time
PFR VS CSTR
In a PFR, each and every molecule spends the
same amount of time in the reactor
that period is equal to the residence time
the concentration in each parcel of fluid entering
the reactor drops by the same amount.
In contrast, in a CSTR there is no single amount of
time that each small parcel of fluid spends in the
reactor.
perfect mixing: some parcels may spend a long
time mixing around inside the CSTR
others may, by chance, reach the exit in a
relatively short time. Since all these parcels are
mixed together to result in a single outlet
concentration, an average value of residence
57
concentration results
Some comments about the

ideal reactors
Comparison can be made from the

Levenspiel plots
For the plots shown VCSTR > VPFR
Why?
Comparison: CSTR vs. PFR
59
CSTR IN SERIES VS. SINGLE

CSTR
V SINGLE CSTR >V TWO CSTR in series
Why?
FA0
1/-rA2
XA2
FA2
V1
XA1
1/-rA1
V2
FA1
60
PFR IN SERIES VS. SINGLE PFR

V
SINGLE PFR
=V
TWO PFR in series
Order of Sequencing
Reactors in series
Performance depends on intermediate

conversion
62
As the number of equal-size CSTR in

series is increased
the performance approaches that of a
single PFR of the same total volume
63
cost of using several smaller reactors,

which will be greater than the cost of a
single larger reactor.
Hence: there may be some economic
trade-ofs between reactor size and cost.
64

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CHEMICAL REACTION

CHEMICAL KINETICS AND

REAL VERSUS IDEAL REACTORS

REQUIREMENTS FOR PASSING

Some useful texts

WHY IDEAL REACTORS?

Represent distinct extremes of mixing

WHY IDEAL REACTORS?

much to gain from a study of ideal

WHAT ARE IDEAL REACTOR

Based on assumptions about mixing

1.Batch Reactor (BR)

Batch Reactor (BR)

Batch reactor: homogenous

Batch Reactor (BR)2

reactants are consumed and

The irreversible gas-phase nonelementary reaction

Balance after t>0

For constant volume reaction mixture

equation gives time required for a desired level

Evaluating the integral

Reaction time, t, is the

Variable volume reaction mixtureconstant pressure reactor for

CONTINUOUS STIRRED TANK

used alone or as part of a battery

operates in a steady mode w.r.t.

Design equation: CSTR

reactants continuously fed into the reactor

Term In Square Brackets

Rearranging to obtain the space time,

Space time and space

Plug/Piston/ slug flow reactor

No element of fluid mixes with or

Plug flow Tubular

PFR or PFTR or CTRs

DESIGN EQUATION: PFR

Diferentiating FA = FA0(1- XA ) w.r.t V,

From : FA= FA0(1XA)

and integrating to give volume of reactor

Actual residence time and

THE actual time a fluid element

Actual residence time: PFR

Substituting for dV from above,

Actual residence time: PFR

the space time ,

Some comments about the

Comparison can be made from the

Comparison: CSTR vs. PFR

CSTR IN SERIES VS. SINGLE

PFR IN SERIES VS. SINGLE PFR

TWO PFR in series

Performance depends on intermediate

As the number of equal-size CSTR in

cost of using several smaller reactors,

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