All-in-one (!) problem.

Multiple reaction, change in molar flow rate, pressure drop, variable

specific heat capacity, variable viscosity and cooling coils.

Gas phase reaction A  k1

 B , B  k2
 2C and A  k3
 2C is conducted in a packed bed
reactor. Feed contains 50% A, 25% B and 25 % inerts (all in mole %). MW of A = 60 g/gmol,
MW of inert = 28 g/gmol. At the inlet, the pressure is Pin = 106 Pa (absolute) . Assume ideal
gas law. Total molar flow rate at the inlet is 20 gmol/s.
a. The heat of the reactions are H1 = -80,000 J/molA reacted,H2 = +30,000
J/molA reacted and H3 = -50,000 J/molA reacted, all at 300 K.
b. The specific heat capacities are functions of temperature. C p-A = Cp-B =10 +
0.06 T + 6×10-5 T2 J/mol/K, Cp-C= 5 + 0.02 T + 2×10-5 T2 J/mol/K and Cp-inert =
15 + 0.05 T + 5×10-5 T2 J/mol/K.
c. The viscosity is a function of temperature and is given by
3
T 2
  1.5 10 6
Pa-s..
T  100
d. There is a cooling coil with U = 2×102 W m-2K-1, A = 2 m2, and TC = 350 K,
cooling coil is wound evenly throughout the reactor. (i.e. cooling coil area per
unit volume of reactor is a constant).
e. Use the Ergun equation
i. the bed contains particles of 5 mm dia, void fraction of 0.5, bed dia =
50 cm, bed length = 3 m, particle density = 5 g/cm3.
p Dp   3  150
ii. Note: Ergun equation is given by f p     1.75
L Vs2  1    Grp
DpVs 
where Grp 
1    
f. Determine the volumetric flow rate and the density of the feed at the inlet.
g. Determine the molar flow rate and concentration profiles of A, B and C , and
the pressure and temperature profiles in the reactor.

Solution:

The volumetric flow rate at the inlet is given by

F RT 20  8.314  400
Qin  Tin in   0.066512 m3s-1  66.512 lit
Pin 106 s

FA-in = 10 mol/s
FB-in = 5 mol/s
FC-in = 0 mol/s
FI-in = 5 mol/s

Density of the feed at the inlet is given by

mass flow rate at the inlet 10  60  5  60  5  28 kg
in    15.636 3
volumetric flow rate at the inlet 0.066512 m
Mass balance:

The design equations are

dFA dF dF
 rA , B  rB and C  rC .
dV dV dV

The rate equations are

rA    k1CA  k3CA2  , rB   k1CA  k2CB  and rC  2  k2CB  k3CA2 

Note that the DH values are also functions of temperature and concentration is a variable, that
must be written in terms of other variables.
The volumetric flow rate will change because there is a change in temperature, pressure and
in number of moles flowing per unit time.

FA
CA  and other species’ concentrations are written in a similar fashion.
Q

FT RT  FA  FB  FC  FI  RT
Using ideal gas law, we can write Q   , i.e. the volumetric
P P
flow rate can be written in terms of T, P and molar flow rates of each species.

Therefore the concentration of each species at any location can be written as functions of T, P
and molar flow rates of each species. We get the following equations

dFA  P  P  
2

   k1 FA  k3 FA 
2
  ------------ (1)
dV 

 FA  FB  FC  FI  RT 
 A F  FB  FC  FI  RT  
dFB  P P 
  k1FA  k2 FB  --------------(2)
dV   FA  FB  FC  FI  RT  FA  FB  FC  FI  RT 
dFC  P  P  
2

 2  k2 FB  k3 FA 
2
  ---(3)
dV 

 FA  FB  FC  FI  RT   FA  FB  FC  FI  RT  

We should remember that the rate constants in the above equations are also functions
of temperature.

Heat balance (Energy balance):

Heat released due to reaction (in a small volume dV) = heat needed to raise the feed by the
temperature dT + heat taken up by the cooling coils

Let r1   k1CA  , r2   k2CB  and r3   k3CA2 

 A 
 r1  H1    r2  H 2    r3  H 3   dV    Fi inC p i  dT  U   dV T  TC 
i  VPFR 
Hence,

 A 
 r1  H1    r2  H 2    r3  H 3    U   T  TC 
dT
  VPFR 
dV   FiinC pi 
i

But  here is a function of temperature. Therefore we need to write them separately. The
specific heat capacities are functions of temperature. C p-A = Cp-B =10 + 0.06 T + 6×10-5 T2
J/mol/K, Cp-C= 5 + 0.02 T + 2×10-5 T2 J/mol/K and Cp-inert = 15 + 0.05 T + 5×10-5 T2 J/mol/K.

H1 T  H1 T  C p T  Tref   H1 T   C pB  CPA T  Tref 

ref ref

H1 T  80000 J/mol A reacted

H2 T  H2 T  C p T  Tref   H2 T   C pB  2CPC T  Tref 

ref ref


 30000  10  0.06 T  6 105 T 2  2  5  0.02 T  2 105 T 2  T  300  
 30000   0.02 T  4 10 T 5 2
 T  300 J/mol B reacted
Likewise,
H3 T  50000   0.02 T  4 105 T 2  T  300 J/mol A reacted

 
 k1C A  H1    k2CB  H 2    k3C A2   H 3    U  A  T  TC 
 
dT
  VPFR  ---(4)
dV 10  10  0.06 T  6 105 T 2  
 
 5  10  0.06 T  6 105 T 2  
 
 5  15  0.05 T  5 105 T 2  
 

Since the concentrations are written in terms of FA, FB, FC, and FI, along with P and T, we
have the above equation in terms of dependent variables.

Pressure drop equation:

dpnew 4  150 1      Vs2   1    1

   
 D    3  105
1.75
dV  Dc2  DpVs   p 
Where P = Pnew × 105 .

Here,
 Qin   4  Qin  4  0.066512
 Vs    inVs in    in  =  in 2 
 15.636  =5.296583 kg  m
 Abed    Dbed    0.52 s

3
T 2
Viscosity is a function of temperature T,   1.5 10 6

T  100

Superficial velocity Vs can be written in terms of volumetric flow rate Q, which can be
written in terms of T, P and molar flow rates of each species.

Therefore, the pressure can be written in terms of T,P and molar flow rates of each species.

dpnew 4  150 1      Vs2   1    1

   1.75 
 D    3  105
----(5)
dV  Dc2  DpVs   p 

The initial conditions are Tin = 400 K, Pin = 106 Pa, FA-in = 10 mol/s, FB-in = 5 mol/s, and FC-in
= 0 mol/s.

Numerically integrating the 5 equations with the above 5 conditions, we can get the answer.