COMPUTATIONAL METHODS IN PROCESS ENGINEERING

Name: RAJA.K

Reg.no: 15BCM0092

Course: computational methods in process engineering

Course code: CHE-3001

Slot: B1

Faculty: RAMBABU .K

ASSIGNMENT-1

Q.no 4:

A system of highly coupled chemical reactions shown in Fig. takes place in a batch reactor. The
conditions of temperature and pressure in the reactor are such that the kinetic rate constants attain
the following values.
K21=0.2 K31=0.1 K32=0.1 K34=0.1 K54=0.05 K64=0.2
K12=0.1 K13=0.05 K23=0.05 K43=0.2 K45=0.1 K46=0.2
K65=0.1
K56=0.1
If the chemical reaction starts with the following initial concentrations
Ao= 1.0 mol / lit Do=0
Bo=0 Eo= 1.0 mol / lit
Co=0 Fo=0
Calculate the steady-state concentration of all components Assume that all reactions are of first
order

Sol:
In the system we can form 6 equation
Input=output
For A :
C(k13)+B(k12)=A(k31+k21)
-0.3A +0.1B+0.05=0----------------------1
For B:

A(k21+C(k23)=B(k32+k12)

0.2A+0.05C=B(0.1+0.1)

0.2A-0.2B+0.05C=0-----------2

For C

A(k31)+B(k32)+D(k34)=c(k43+k23+k13)

A(0.1)+B(0.1)+D(0.1)=C(0.2+0.05+0.05)

0.1A+0.1B-0.3C+0.1D=0---------------------3

For D

E(k45)+C(k43)+F(k46)=D(k34+k64+k54)

E(0.1)+C(0.2)+F(0.2)=D(0.1+0.2+0.05)

0.2C-0.35D+0.1E+0.2F=0---------4

For E

D(k54)+F(k56)=E(k45+k65)

D(0.05)+F(0.1)=E(0.1+0.1)

0.05D-0.2E+0.1F=0-----------------5

For F

D(k64)+E(k65)=F(k56+k46)

0.2D+0.1E=F(0.1+0.2)

0.2D+0.1E-0.3F=0-------------------6

This is the matrix finally we obtained in the form of system of equation

-0.3 0.1 0.05 0 0 0

0.2 -0.2 0.05 0 0 0

0.1 0.1 -0.3 0.1 0 0

0 0 0.2 -0.35 0.1 0.2

0 0 0 0.05 -0.2 0`1

0 0 0 0.2 0.1 -0.3

Using all the six equation

-0.3A +0.1B+0.05=0

0.2A-0.2B+0.05C=0

0.1A+0.1B-0.3C+0.1D=0

0.2C-0.35D+0.1E+0.2F=0

0.05D-0.2E+0.1F=0

0.2D+0.1E-0.3F=0