Tut 4 Solution

Simulation & Optimization
TUT(4) solution
Degree of freedom table:

# of stream variables 4
R 1
Temperatures 2
Q 1
∑ 8
Givens
M.B 3
Conversion 1
Basis 1
E.B 1
Temperatures 1
Q 1
∑ 8
DF ZERO
Independent Unknown variables:

Stream 1 2 ∑
#Independent 0 3 4 + 1R =
variables
5
T 0 1
Selection - F2, M2 , H2, r
T2
Number of independent equations = MB equations + EB equations + conversion =
3 + 1 + 1 = 5 (O.K) equal to the number of independent variables.
Independent equations:
1) MB equations:
1. F2 = r
2. M2 = 100 – r
3. H2 = r
2) Conversion:
100−𝑀2
4. = 0.25
100
3) EB equation:
𝑄 = 𝑟∆𝐻𝑟 + ∑ 𝑁 ∗ 𝐶𝑃 ∗ ∆𝑇 − ∑ 𝑁 ∗ 𝐶𝑃 ∗ ∆𝑇
𝑂𝑈𝑇 𝐼𝑁
𝐶𝐻3 𝑂𝐻(𝑔) → 𝐻𝐶𝐻𝑂𝑔 + 𝐻2 𝑔 ……. The chem. Reaction equation

Tref = 675˚C
∆𝐻𝑟 = ∆𝐻𝑟(25℃) + ∑ 𝑛𝐶𝑃∆𝑇 − ∑ 𝑛𝐶𝑃∆𝑇

𝑃 𝑅
∆𝐻𝑟(25℃) = ∑ ∆𝐻𝑓 − ∑ ∆𝐻𝑓 = −115.9 − (−201.1)

𝑃 𝑅
𝐾𝐽 𝑐𝑎𝑙
∆𝐻𝑟(25℃) = 85.2 = 20363.29
𝑚𝑜𝑙 𝑚𝑜𝑙
∆𝑯𝒓 = 𝟐𝟎𝟑𝟔𝟑. 𝟐𝟗 + (𝟏 ∗ 𝟏𝟐 ∗ (𝑻𝒓𝒆𝒇 − 𝟐𝟓)) + (𝟏 ∗ 𝟕 ∗ (𝑻𝒓𝒆𝒇 − 𝟐𝟓)) − (𝟏 ∗ 𝟏𝟕 ∗ (𝑻𝒓𝒆𝒇 − 𝟐𝟓))

= 𝟐𝟏𝟔𝟔𝟑. 𝟐𝟗 𝒄𝒂𝒍/𝒎𝒐𝒍
5.
𝑸 = 𝟎 = ( 𝒓 ∗ 𝟐𝟏𝟔𝟔𝟑. 𝟐𝟗 ) + (𝑭𝟐 ∗ 𝟏𝟐 ∗ (𝑻𝟐 − 𝟔𝟕𝟓)) + (𝑯𝟐 ∗ 𝟕 ∗ (𝑻𝟐 − 𝟔𝟕𝟓))
+ (𝑴𝟐 ∗ 𝟏𝟕 ∗ (𝑻𝟐 − 𝟔𝟕𝟓)) − 𝟎
∑ 𝑁 ∗ 𝐶𝑃 ∗ ∆𝑇 = 0 (𝐵𝑒𝑐𝑎𝑢𝑠𝑒 𝑇𝑠𝑡𝑟𝑒𝑎𝑚 = 𝑇𝑟𝑒𝑓 𝑎𝑛𝑑 𝑡ℎ𝑎𝑡 𝑔𝑖𝑣𝑒 ∆𝑇 = 0)

𝐼𝑁
Code
Function:
function f=problem1(x)
%constant heat capicities
%cp cal/mol.C
%basis, F1=100 mol
%Hr=86 kj
%1 kj=0.239 kcal=239 cal
Tref=675;
cpH=7;
cpF=12;
cpM=17;
Hr=20554+(cpH-cpM+cpF)*(Tref-25);
M2=x(1);
F2=x(2);
H2=x(3);
T2=x(4);
r=x(5);
%MB
f(1)=100-r-M2;
f(2)=r-F2;
f(3)=r-H2;
%CONVERSION
f(4)=((100-M2)/100)-0.25;
%EB
f(5)=r*Hr+(F2*cpF+H2*cpH+M2*cpM)*(T2-Tref);
end
Script:
x0=700*ones(1,5);
x=fsolve(@problem1,x0);
fprintf('T2=%8.3f\n',x(4))
b)
function f=problem11(x)
%variable heat capicities
%cp kj/mol.k
%basis, F1=100 mol
Tref=948;
aF=34.28*10.^-3; bF=4.268*10.^-5; cF=0; dF=-8.69*10.^-12;
aM=42.93*10.^-3; bM=8.301*10.^-5; cM=-1.87*10.^-8; dM=-8.03*10.^-12;
aH=28.84*10.^-3;bH=0.00765*10.^-5;cH=0.3288*10.^-8;dH=-0.8698*10.^-12;
M2=x(1); F2=x(2);H2=x(3);T2=x(4);r=x(5);
cpF1=aF*(T2-Tref)+(bF/2)*(T2^2-Tref^2)+(cF/3)*(T2^3-Tref^3)+(dF/4)*(T2^4-
Tref^4);
cpF2=aF*(Tref-298)+(bF/2)*(Tref^2-298^2)+(cF/3)*(Tref^3 298^3)+(dF/4)*(Tref^4-
298^4);
cpH1=aH*(T2-Tref)+(bH/2)*(T2^2-Tref^2)+(cH/3)*(T2^3-Tref^3)+(dH/4)*(T2^4-
Tref^4);
cpH2=aH*(Tref-298)+(bH/2)*(Tref^2-298^2)+(cH/3)*(Tref^3-
298^3)+(dH/4)*(Tref^4-298^4);
cpM1=aM*(T2-Tref)+(bM/2)*(T2^2-Tref^2)+(cM/3)*(T2^3-Tref^3)+(dM/4)*(T2^4-
Tref^4);
cpM2=aM*(Tref-298)+(bM/2)*(Tref^2-298^2)+(cM/3)*(Tref^3-
298^3)+(dM/4)*(Tref^4-298^4);
Hr=86+(cpF2-cpM2+cpH2);
%MB
f(1)=100-r-M2;
f(2)=r-F2;
f(3)=r-H2;
%CONVERSION
f(4)=((100-M2)/100)-0.25;
%EB
f(5)=r*Hr+(F2*cpF1+H2*cpH1+M2*cpM1);
end
x0=700*ones(1,5);
x=fsolve(@problem11,x0);
fprintf('T2=%8.3f\n',x(4))
Answer:
T2= 713.668
Question(2):
Rodwan Fathi solutions:
1/ degree of freedom table :
No of variables 8
Extent of reaction (r) 1
Temperature 3
Heat rate 1
Total ∑ 13
Givens
Material balance 5
Energy balance 1
Given compositions 1
Heat rate _
Basis 2
Temperature 3
relations 1
Total ∑ 13
Degree of freedom zero
2/ Selection of independent variables :-
Number of stream 1 2 3
Number of independent variables _ 1 5
N2 A3
O3
Selections -
M3
W3
NOTE :-
A = CH3 O = O2 M3 = NO N = Flow rate of stream2 W = H 2O
Basis = 2.4 mol O2 per 1 mol NH3

Air = 21% O2 79% N2
3/ Number of independent equations:-

Number of independent equations =
Ind. equation of material balance + ind . equation for energy balance +
relations = 5 + 1 + 1 = 7
Degree of freedom = Number of independent equations - Number of independent variables
= 7 – (6 + 1 ) =0
4/ writing equations in termes of selected variables:-

Material balance :-
For O2 2.4 – 5*r – O3 = 0
For CH3 1 – 4*r – A3 = 0
For N N2 - (2.4/0.21);
For H2O 6*r – W3 = 0
For NO 4*r – M3 = 0
Relation :-
1 – A3 – 0.9 = 0
Energy balance :-
Q = r∆Hr + ∑out NCP ∆T - ∑In NCP ∆T
∆Hr = ∆Hr0 + ∑product nCp∆T - ∑reactant nCp∆T
Let Tref = 920 C0

∆Hr at 920 C0 = -216.42 kcal \ gmol
Q = - 216420*r + ∑product nCp(920 – 920) - ( ( N O2 (N N2
+ (N NH3
Cpo2 = 8.4 cal/mol.k CpN2 = 8 cal/mol.k CpNH3 = 12 cal/mol.k
Q = (-216420*r) - ((2.4*8.4*(920-750)) + (0.79*N2*8*(920-750)) + (1*12*(920-

25)));
5/The matlab code : -
In function file :-
function f = tut4Q3(x)
% define the indepndent variables
A3 = x(1);
O3 = x(2);
M3 = x(3);
W3 = x(4);
N2 = x(5);
r = x(6);
Q = x(7);
%write the 7 equation
f(1) = 2.4 - (5*r) - O3;
f(2) = 1 - (4*r) - A3;
f(3) = N2 - (2.4/0.21);
f(4) = 6*r - W3;
f(5) = 4*r - M3;
f(6) = 1 - A3 - 0.9;
f(7) = Q -(-216420*r) - ((2.4*8.4*(920-750)) + (0.79*N2*8*(920-750)) +
(1*12*(920-25)));
end
in script file :-
% initial guess of 10 for all 7 variables

x0 = 10*ones(1,7);
% using fsolve
x=fsolve(@tut4Q3,x0);
Q = x(7);
%Print results
fprintf(' the heat of reaction in cal/mol NH3 =%7.2f\n',Q);
in command window :-
the heat of reaction in cal/mol NH3 =-22248.44

Tut 4 Solution

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Simulation & Optimization

Degree of freedom table:

Independent Unknown variables:

𝐶𝐻3 𝑂𝐻(𝑔) → 𝐻𝐶𝐻𝑂𝑔 + 𝐻2 𝑔 ……. The chem. Reaction equation

∆𝐻𝑟 = ∆𝐻𝑟(25℃) + ∑ 𝑛𝐶𝑃∆𝑇 − ∑ 𝑛𝐶𝑃∆𝑇

∆𝐻𝑟(25℃) = ∑ ∆𝐻𝑓 − ∑ ∆𝐻𝑓 = −115.9 − (−201.1)

∆𝑯𝒓 = 𝟐𝟎𝟑𝟔𝟑. 𝟐𝟗 + (𝟏 ∗ 𝟏𝟐 ∗ (𝑻𝒓𝒆𝒇 − 𝟐𝟓)) + (𝟏 ∗ 𝟕 ∗ (𝑻𝒓𝒆𝒇 − 𝟐𝟓)) − (𝟏 ∗ 𝟏𝟕 ∗ (𝑻𝒓𝒆𝒇 − 𝟐𝟓))

∑ 𝑁 ∗ 𝐶𝑃 ∗ ∆𝑇 = 0 (𝐵𝑒𝑐𝑎𝑢𝑠𝑒 𝑇𝑠𝑡𝑟𝑒𝑎𝑚 = 𝑇𝑟𝑒𝑓 𝑎𝑛𝑑 𝑡ℎ𝑎𝑡 𝑔𝑖𝑣𝑒 ∆𝑇 = 0)

1/ degree of freedom table :

2/ Selection of independent variables :-

Basis = 2.4 mol O2 per 1 mol NH3

3/ Number of independent equations:-

4/ writing equations in termes of selected variables:-

For CH3 1 – 4*r – A3 = 0

For H2O 6*r – W3 = 0

Q = r∆Hr + ∑out NCP ∆T - ∑In NCP ∆T

∆Hr = ∆Hr0 + ∑product nCp∆T - ∑reactant nCp∆T

Let Tref = 920 C0

Q = (-216420*r) - ((2.4*8.4*(920-750)) + (0.79*N2*8*(920-750)) + (1*12*(920-

% initial guess of 10 for all 7 variables

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Q = (-216420r) - ((2.48.4(920-750)) + (0.79N28(920-750)) + (112(920-