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Assigment 5

The document describes a numerical iteration to calculate the equilibrium composition of a gas mixture given initial mole fractions and conditions. The algorithm initializes molar concentrations and iteratively updates them using an inverse gradient matrix until concentrations converge within a specified tolerance.

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Tanishq Dhanuka
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40 views2 pages

Assigment 5

The document describes a numerical iteration to calculate the equilibrium composition of a gas mixture given initial mole fractions and conditions. The algorithm initializes molar concentrations and iteratively updates them using an inverse gradient matrix until concentrations converge within a specified tolerance.

Uploaded by

Tanishq Dhanuka
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as DOCX, PDF, TXT or read online on Scribd
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%known values

nCH4_feed = 13.5;
nH2O_feed = 86.5;
Ptot = 12.2;
tolerance = 0.01;
%initialization
n = [1 1 1 1 1 1]; %[CH4 H2O CO2 CO H2 Ntot]
%N-R iteration
for i=1
%variable matrix
A = transpose(n(i,:));
%function matrix
B = [(((n(i,5)^3)*n(i,4))/(n(i,1)*n(i,2)*(n(i,6)^2)))*148.84 - 126.8;
((n(i,5)*n(i,3))/(n(i,4)*n(i,2))) - 0.929;
n(i,1) + n(i,2) + n(i,3) + n(i,4) + n(i,5) - n(i,6)
n(i,4) + n(i,3) + n(i,1) - nCH4_feed;
n(i,4) + (2*n(i,3)) + n(i,2) - nH2O_feed;
(2*n(i,5)) + (2*n(i,2)) + (4*n(i,1)) - (4*nCH4_feed) - (2*nH2O_feed)];
%gradient matrix
Z = [(-1*(n(i,5)^3)*n(i,4)*(Ptot^2))/((n(i,1)^2)*n(i,2)*(n(i,6)^2)), (-
1*(n(i,5)^3)*n(i,4)*(Ptot^2))/((n(i,2)^2)*n(i,1)*(n(i,6)^2)), 0,
((n(i,5)^3)*(Ptot^2))/(n(i,1)*n(i,2)*(n(i,6)^2)),
(3*(n(i,5)^2)*n(i,4)*(Ptot^2))/(n(i,1)*n(i,2)*(n(i,6)^2)), (-
2*(n(i,5)^3)*n(i,4)*(Ptot^2))/(n(i,1)*n(i,2)*(n(i,6)^3));
0, -(n(i,5)*n(i,3))/((n(i,2)^2)*n(i,4)), n(i,5)/(n(i,2)*n(i,4)), -
(n(i,5)*n(i,3))/(n(i,2)*(n(i,4)^2)),
n(i,3)/(n(i,2)*n(i,4)), 0;
1, 1, 1, 1, 1, -1;
1, 0, 1, 1, 0, 0;
0, 1, 2, 1, 0, 0;
4, 2, 0, 0, 2, 0];
C = A - (inv(Z)*B);
n(i+1,:) = transpose(C);
if n(i+1)-n(i)<tolerance
break
end
i=i+1;

end
Feasibility Equilibrium
Temperature Equilibrium
Reaction Conversion at given
(K) Constant (K) (High/Moderate/Low) Temperature

1.    S(s) +
300 4.4×10 53

O (g) ⇌ SO (g)
2 2

2.    2 H (g) + 2

O (g) ⇌ 2
2 500 2.4×10 47

H O(g) 2

3.    H (g) + 2

Cl (g) ⇌ 2
2 300 1.6×10 33

HCl(g)

4.    H (g) + 2

Br (g) ⇌ 2
2 300 4.1×10 18

HBr(g)

5.    2 NO(g) +
O (g) ⇌ 2
2 300 4.2×10 13

NO (g) 2

6.    3 H (g) + 2

N (g) ⇌ 2
2 300 2.7×10 8

NH (g) 3

7.    H (g) + 2

D (g) ⇌ 2
2 100 1.92
HD(g)

8.    H (g) +
300 2.9×10
2
−1

I (g) ⇌ 2 HI(g)
2

9.    I (g) ⇌ 2
800 4.6×10
2
−7

I(g)

10.  Br (g) ⇌ 2
1000 4.0×10
2
−7

Br(g)

11.  Cl (g) ⇌ 2
1000 1.8×10
2
−9

Cl(g)

12.  F (g) ⇌ 2
500 7.4×10
2
−13

F(g)

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