ADIABATIC BATCH REACTION:

Notations:

SYMBOL
k reaction rate constant
R Universal gas constant
t time
T temperature at any time instant
To initial temperature of the reaction
Tr reference temperature of the reaction
C concentration of the reactants/ product
X conversion
Cp specific heat capacitiy
Hrxn Heat of reaction at To
Hf heat of formation at To

Hydaration of 1-hexene to 2-hexanol in presense of 10% wt H2SO4 at 300 K

A+B C

Where A: 1-hexene

B: water

C: 2-hexanol

DATA:

Cp(cal/mol-K) Hf (kcal/mol)
1-hexene 43.8 -10.0
water 16.8 -68.0
2-hexanol 54.0 -82.0

10 4
4
= 10 /s

R= 1.987 cal/gmol K
ALGORITHM:
1. Expression for conversion using material balance:
For a batch reactor:

= =

Due to the units on k and large excess of water, I-hexene is the limiting reactant and the
reaction is 1st order w.r.t. 1-hexene

In terms of conversion where = (1 ) , we get

= (1 )

Integrating the above equation within the limits,

t=0 XA=0;

t=t XA=XA; the equation becomes

= (1)
2. Expression for temperature using energy balance:
The energy balance for this adiabatic reaction is:

= +

Where the subscript l is the limiting reactant

l = nproducts - nreactants =1-(1+1) = -1
Hrxn = (Hf) products - (Hf) reactants
=-82+68+10
= -4 kcal/mol

4000
= +
1 + +
 Now

=

2 105
= = 2381
84
9 105
= = 50000
18

=

=21

Now substituting these values into the energy balance and solving them we get,
4000
= 300 + ........................ (2)
421.87.8

This equation for temperature is substituted in the equation for reaction rate:

4 10 4
= 10 4000 (3)
300+
421 .87.8

Equations (1), (2) and (3) are used simultaneously and solved using MATLAB to obtain
conversion and temperature as a function of time.