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&

Analysis

of
Rate
Dat

a

M.
Ali
Haid

er

Departmen

t
of
Chemic

al
Engineer

Indian
Inst

ing

itute
of
Tec

h

n

o

logy
Delhi

CRE-I,
Wed

nesday
7 th
J

anuary
201

4

A products

Tutorial
Problem

A products

rA
=
kC

A

A

A

dC A

ln

= ln k + ln C A

dt

experimentally
determine
order
of
reaction
()
and
speciRic
reaction
rate

(k),

dC

= kC

dt

Methods
of
Differentiation

1.
Graphical
Method

Plotting
CA/t
vs
time
(t)
and

approximate
dCA/dt
from
the
histogram

Differentiation (Appendix A.2,

Fogler- 4th Edition)

Methods
of
Differentiation

2.
Numerical
Method

Used
when
data
points
in
independent
variable
(in
this
case,
time)
are

equally
spaced,
i.e.,
t2-t1
=
t1-t0
=
t

In
such
a
case,
three-point
numerical
differentiation
formulas
can
be

used-

Initial
point:

Interior
point:

Final
point:

3C A0 + 4C A1 C A 2

dC A

=

2t

dt t0

dC A

=

2t

dt ti

C A( n 2 ) 4C A( n 1) + 3C An

dC A

=

2t

dt tn

Methods
of
Differentiation

3.
Polynomial
Fit
Method

Fitting
the
concentration-time
data

to
an
nth-order
polynomial
results
in

CA
as
a
function
of
t
that
can
be

differentiated
at
any
point
to
get

dCA/dt.

Computer
software
may
be
used
(MS

Excel
included,
up
to
6th
order)
to
Rit

curves

20

18

16

14

12

10

8

6

4

R = 0.93499

2

0

0

dC A

2

n 1

dt

The
order
of
polynomial
should
not
be
too
low
or
too
high.
Higher
order
does
not

imply
a
better,
more
accurate
Rit.

Finding the rate law parameters

Time

Concentration

Derivative

t0

t1

t2

t3

CA0

CA1

CA2

CA3

dC A

dt

dC A

dt

Plotting
derivative
vs
conc
on
a
log-log
plot,

gives
us
rate
law
parameters

Slope =

dC A

dt

dC A

dt

dC

ln A = ln k + ln C A

dt

kA =

(dC A / dt ) p

(C Ap )

Q: Reactant A decomposes into products in a batch reactor.

A products

Find the rate equation to represent the data using the differential method.

Soln: *Plot the data in column 1 & 2 and

get a smooth curve

dC A

*(column 3) Draw tangents to get dt

*(column 4) Take log of negative of value

in column 3

*Plot column 4 and 5

Integral method of analysis

Since
is
an
unknown
parameter
that
we
want
to
Rind
out,
this
method

requires
guesswork.

dC A

= kC A

dt

The
above
equation
yields
different
equations
upon
integration
for
different

values
of
.

dC A

C A = C A0 kt

=k

For
zero
order,

dt

These
equations

are
then
plotted
to

C A0

dC A

= kt

ln

= kC A

the
experimental

For
Rirst
order,

dt

C A

data
and
checked

for
Rit

1

1

dC

For
second
order,

A

=

+ kt

= kC A2

C A C A0

dt

= 1

= 0

C A = C A0 kt

time

C

ln A0 = kt

C A

time

= 2

1

1

=

+ kt

C A C A0

time

time

Method of Half-Lives

The half-life (t1/2) of a reaction is deRined as the time it takes for the

concentration of the reactant to fall to half of its initial value.

(What happens when there are two reactants?)

dC A

= kC A

dt

Integrating
the
equation
for
any
(1),

C

1 1

1

1

1 1

A0

t = 1

t=

kC A0 ( 1) C A

k ( 1) C A

C A0

2 1 1

t=t1/2
when
CA
=
CA0
!
t1/ 2 =

1

kC A0 ( 1)

Method of Half-Lives

t1/ 2

2 1 1

ln t1/ 2 = ln

+ (1 ) ln C A0

k ( 1)

2 1 1

= 1

kC A0 ( 1)

Method
of
Fractional
Life
is
a
superset
of
the
method
of
half-life.
Fractional

life
(tF)
can
be
calculated
at
any
percentage
of
initial
concentration

depletion,
not
jut
50%.

( F )1 1 1

tF =

C A0

k ( 1)

Where
F
is
a
fraction
(0<F<1)
and
percentage
of
the
initial
concentration,

not
percentage
of
reaction
completed.

Q: Reactant A decomposes into products in a batch reactor.

A products

Find the rate equation to represent the data using the integral method or

fractional life method.

Soln: Integral method involves guesswork. Guess each zero, Rirst and second

order kinetics and look for straight line.

Since the data does not Rit either the Rirst- or second-order kinetics, we need

to guess nth-order kinetics using fractional life method. Say F=0.8-

(0.8)1 1 1

tF =

C A0

k ( 1)

Method

Soln: *Plot CA vs t accurately, draw a smooth curve to represent the data

*Pick CA0 = 10, 5, 2 and calculate tF

Method of Initial rates

For reactions that are reversible, or have the presence of a signiRicant

reverse reaction, differential method fails and method of initial rates is

useful.

It requires multiple reaction runs and a collection of initial concentration

vs initial rate data.

rA0 = kC A0

The slope of a log-log plot of rA0 and CA0 gives the reaction order

ln ( rA0 ) = ln k + ln C A0

Q: The dissolution of dolomite (calcium magnesium carbonate, CaMg(CO3)2), in

hydrochloric acid (HCl) is a reaction of particular importance in the acid simulation

of dolomite oil reservoirs. The dissolution reaction is-

The concentration of HCl at various times was determined from atomic absorption

spectrophotometer measurements of the calcium and magnesium ions.

Determine
the
reaction
order
with
respect
to
HCl
from
the
data
above.

Assume
that
the
rate
law
is
in
the
form

dC

HCl = kCHCl

rHCl = kCHCl

dt

The mole balance on a constant-volume batch reactor at time t=0 gives

dC HCl

= rHCl , 0 = kCHCl

,0

dt 0

dC

ln HCl = ln k + ln C HCl , 0

dt 0

The
initial
rate
(derivative
at
t=0)
can
be
found
from
the
slope
of
the
plot.
From
the

Rigures,
we
have
(given
30
cm2
of
solid
per
liter
of
solution)

3)

C

(

mol/dm

1.0

4.0

2.0*

0.1*

0.5*

HCl,0

-rHCl,0
(mol/cm2-s)
x
107

1.2

2.0

1.36

0.36

0.74

0.44

rHCl = kCHCl

Differential
Reactors

Reactors
used
to
determine
the
rate
of
reaction
as
a
function
of
either

Inert
material

concentration
or
partial
pressure.

FA0

FAe

A
differential
reactor
consists
of
a

tube
containing
a
small
amount
of

catalyst
in
the
form
of
a
thin
disk.

L

Catalyst

In
addition,
the
reactor
is
considered
as
a
differential
reactor
if-

C C

A L

A L + L

reaction rate is considered spatially uniform within the bed.

AP

The volumetric Rlow rate (F) through the catalyst bed is monitored and with

the weight of catalyst (W) known, the rate is found by mass balance.

Differential
Reactors

AP

[FA0] [FAe] + [(Rate/mass of cat)*(mass of cat)] = 0

Inert material

FA0 FAe + (rA)(W) = 0

FA0

FAe

FA0 FAe 0C A0 C Ae FA0 X

FP

r ' A =

=

=

=

L

Catalyst

W

W

W

W

Assuming constant volumetric Rlow rate,

0 (C A0 C Ae ) 0C P

r

'

=

=

A

W

W

Thus
the
reaction
rate
can
be
found
by
measuring
the
product
concentration

Note:
When
collecting
data
for
Rluid-solid
reaction
systems,
care
must
be
taken
that

we
use
high
Rlow
rates
and
small
catalyst
particle
sizes
in
order
to
avoid
mass

transfer
limitations

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