B.Tech. (Chemical Engineering) Eighth Semester (C.B.S.

)
Computational Chemical Engineering

P. Pages : 3 AHK/KW/19/2568
Time : Three Hours *1134*
Max. Marks : 80
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Notes : 1. All questions carry marks as indicated.
2. Assume suitable data whenever necessary.
2. Illustrate your answers whenever necessary with the help of neat sketches.
3. Solve any five questions.

1. a) Develop mathematical model for multicomponent flash drum consider there are NC 10
number of components in the system consider the dynamics of vapour and liquid phase,
which can be considered as rigorous model.

b) Give the classification of mathematical modeling. Give suitable example for each case. 6

2. a) Calculate the specific volume of a pure gas, at given temperature and pressure, by using 12
the Soave- Redlich – Kwong equation of state.
RT a
P= −
v − b v ( v + b)
The equation constants, a and b are obtained from.
0.4278 R 2Tc2 0.0867 RTc
a= and b =
Pc Pc
where Tc and Pc are critical temperature and pressure, respectively.

( )
2
 = 1 + s 1 − T / Tc 
 
the value of S is a function of the acentric factor, w, of the gas:
S = 0.48508 + 1.55171w – 0.15613w2 The physical properties of n – butane are
Tc = 425.2k, Pc = 3797 kPa, w = 0.1931 and the gas constant is : R = 8314 J/kmol K.
Calculate the specific volume of n – butane vapour at 500 k and at pressure 40 atm. Use
suitable numerical method.

b) 'Newton Raphson' method is said to have quadratic convergence. Why? 4

3. A chemical reaction takes place in a series of four continuous stirred tank reactor 16
arranged as shown in figure.
100lit/h, CA 4

1000lit/h 1000lit/h

CA
0
V2 K2 V3 K3 V4
CA K4
1
CA CA CA
2 3 4
CA CA
2 3
V1, C A , K1
1
1000lit/h
CA = 1mol / lit. CA
0 4

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The chemical reaction is a first – order irreversible reaction of the type A ⎯⎯→ i B The

conditions of temperature in each reactor are such that the value of the rate constant K i is
different in each reactor. Also the volume of each reactor Vi is different. the values of
Ki and Vi are given in table.

Reactor Vi (lit)
( )
Ki h −1
1 1000 0.1
2 1500 0.2
3 100 0.4
4 500 0.3

The following assumptions can be made regarding this system:

i) The system is at steady state.

ii) The reactions are in the liquid phase.

iii) There is no change in volume or density of the liquid.

iv) The rate of disappearance of component A in each reactor is given by

Ri = Vi Ki CAi mol / h

a) Setup the material balance equation for each of the four reactors. What type of
equations do you have in this set of material balances?
b) Use gauss – Seidel method to solve for the exit concentration of A from each reactor?

4. a) The following data were taken from a stirred tank reactor for the reaction A → B . Use 12
these data to determine the best possible estimate for K 01 and E1 for the following
kinetic model.
−E1
dA
− = K01 e RT A
dt
Where R = 0.00198 Kcal/mol K.

−dA dt ( mol L.sec ) 460 960 2485 1600 1245

A (moles/L) 200 150 50 20 10
T (K) 280 320 450 500 550

b) Discuss the 'Criteria for Best fit". 4

5. a) A non-isothermal batch reactor can be described by following equations. 8

= −e(
dc −10/ ( T + 273) )
xC
dt
= 1000 e(
dT −10/ ( T + 273) )
x C −10 ( T − 20 )
dt
where C is the concentration of the reactant and T is the temperature of the reactor. Initially
the reactor is at 15ºC and has a concentration of reactant C of 1.09 mol/L. Find the
concentration and temperature of the reactor as a function of time.

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 b) A Steady – state heat balance for a rod can be represented as 8
2
d T
− 0.15T = 0 obtain the solution for a 10 m rod with T(0) = 240 and T(10) = 150
dx 2
using shooting method.

6. Use an implicit method to solve for the temperature distribution of a long thin rod with a 16
length of 10 cm and the following values:
K ' = 0.49 cal / 5.cm.º C,
x = 2cm and t = 0.1 sec.
At t = 0, the temperature of the rod is zero and the boundary conditions are fixed for all
times at T(0) = 200ºC and T(10) = 25ºC. Note that the rod is aluminum with C = 0.2174
K' t
(Cal/g. ºC) and  = 2.7 g / cm3. Therefore, K = and  = K
c ( x )2
7. Use Liebmann's method to solve for the temperature of the heated plate given in figure. 16
Employ over relaxation with value of 1.5 for the weighting factor.
100ºC
(1, 3) (2, 3) (3,3)

75ºC (1, 2) (2, 2) (3, 2) 50ºC

(1, 1) (2, 1) (3, 1)

0ºC

8. a) Develop mathematical model for packed bed Absorption column. State the assumptions 12
clearly.

b) Discuss the applications of mathematical models. 4

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