Code compilation

1) Generating the equilibrium line

#Equilibrium line

#Feed conditions
R = 1.9872041 #[cal/mol-K]
yH0 = 0.7403
yN0 = 0.2468
yM0 = 0.0095
yZ0 = 0.0034
nT0 = 1000 #[mol/hr]

nH0 = yH0*nT0
nN0 = yN0*nT0

nM = yM0*nT0
nZ = yZ0*nT0

P = 300 #[atm]

#Equilibrium constant
K = 10^(-2.691122*log(T) - 5.519265e-5*T + 1.848863e-7*T^2 + 2001.6/T + 2.6899)

#Molar flow rates

nH = nH0 - 1.5*nA
nN = nN0 - 0.5*nA
nT = nT0 - nA

nA = 300 #Iterate with this

#Mole fractions
yH = nH/nT
yN = nN/nT
yI = (nM+nZ)/nT
yA = nA/nT

#Fugacity coefficients
vH = exp(exp(-3.8402*T^0.125 + 0.541)*P-exp(-0.1263*T^0.5 - 15980)*P^2 + 300*(exp(-0.011901*T -
5.941))*(exp(-P/300) - 1))
vN = 0.93431737 + 0.3101804e-3*T + 0.295896e-3*P - 0.2707279e-6*T^2 + 0.4775207e-6*P^2
vA = 0.1438996 + 0.2028538e-2*T - 0.4487672e-3*P - 0.1142945e-5*T^2 + 0.2761216e-6*P^2

#Rate equation

f(T) = 1.7698e15*exp(-40765/(R*T))*(K^2*P^1.5*(vN*yN*vH^1.5*yH^1.5)/(vA*yA)-
1/P*(vA*yA)/(vH^1.5*yH^1.5))
T(max) = 5000
T(min) = 0

2) Generating the adiabatic lines

#Adiabatic Polymath Code

R = 1.987 #[cal/mol-K]
yH0 = 0.7403

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yN0 = 0.2468
yM0 = 0.0095
yZ0 = 0.0034
nT0 = 2535.71 #[lbmol/hr]

nH0 = yH0*nT0
nN0 = yN0*nT0

nM = yM0*nT0
nZ = yZ0*nT0

P = 300 #Pressure in [atm]

#Equilibrium constant
K = 10^(-2.691122*log(T) - 5.519265e-5*T + 1.848863e-7*T^2 + 2001.6/T + 2.6899)

#Molar flow rates

nH = nH0 - 1.5*nA
nN = nN0 - 0.5*nA
nT = nT0 - nA

#Mole fractions
yH = nH/nT
yN = nN/nT
yA = nA/nT
yM = nM/nT
yZ = nZ/nT

#Fugacity coefficients
vH = exp(exp(-3.8402*T^0.125 + 0.541)*P-exp(-0.1263*T^0.5 - 15980)*P^2 + 300*(exp(-0.011901*T -
5.941))*(exp(-P/300) - 1))
vN = 0.93431737 + 0.3101804e-3*T + 0.295896e-3*P - 0.2707279e-6*T^2 + 0.4775207e-6*P^2
vA = 0.1438996 + 0.2028538e-2*T - 0.4487672e-3*P - 0.1142945e-5*T^2 + 0.2761216e-6*P^2

#Rate equation
rA = 1.7698e15*exp(-40765/(R*T))*(K^2*P^1.5*(vN*yN*vH^1.5*yH^1.5)/(vA*yA)-
1/P*(vA*yA)/(vH^1.5*yH^1.5))

#Heat of reaction
dH = -9184.0 - 7.2949*T + 0.34996e-2*T^2 + 0.03356e-5*T^3 - 0.11625e-9*T^4 - (6329.3 - 3.1619*P) +
(14.3595 + 4.4552e-3*P)*T - T^2*(8.3395e-3 + 1.928e-6*P) - 51.21 + 0.14215*P
#[cal/g-mol NH3]

#Heat capacities
cA = 1.987*(3.578 + 3.020*10^(-3)*T- 0.016*10^(5)*T^(-2))
cH = 1.987*(3.249 + 0.000422*T + 8300*T^(-2))
cN = 1.987*(3.28 + 0.000593*T + 4000*T^(-2))
cM = 1.987*(1.702 + 0.009081*T - 0.000002164*T^2)
cZ = (20.786 + 0.0000002825911*T - 0.0000001464191*T^2 + 0.00000001092131*T^3 -
0.00000003661371*T^(-2))/4.184

#Flow heat
Sum = nT*(yH*cH + yN*cN + yM*cM + yZ*cZ + yA*cA)

#Energy Balance
d(T) / d(nA) = -dH/Sum

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T(0) = 644
nA(0)=0.0000000000000000000000001
nA(f)=600

3) Finding the adiabatic/equilibrium intersections

#Equilibrium line
a0 = -7.954327
a1 = 0.0518361
a2 = -0.0001125
a3 = 1.132E-07
a4 = -5.472E-11
a5 = 1.033E-14

f(T) = a0 + a1*T + a2*T^2 + a3*T^3 + a4*T^4 + a5*T^5 - yA

T(0) = 800

#Adiabatic line
b0 = -0.3990666
b1 = 0.0007871
b2 = -5.521E-07
b3 = 4.528E-10

f(yA) = b0 + b1*T + b2*T^2 + b3*T^3 - yA

yA(0) = 0.1

4) Finding the weight of catalyst

#Weight of Catalyst

R = 1.987 #[cal/mol-K]
yH0 = 0.7403
yN0 = 0.2468
yM0 = 0.0095
yZ0 = 0.0034
nT0 = 2535.71 #[lbmol/hr]

nH0 = yH0*nT0
nN0 = yN0*nT0

nM = yM0*nT0
nZ = yZ0*nT0

P = 300 #Pressure in [atm]

#Equilibrium constant
K = 10^(-2.691122*log(T) - 5.519265e-5*T + 1.848863e-7*T^2 + 2001.6/T + 2.6899)

#Molar flow rates

nH = nH0 - 1.5*nA
nN = nN0 - 0.5*nA
nT = nT0 - nA

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#Mole fractions
yH = nH/nT
yN = nN/nT
yA = nA/nT
yM = nM/nT
yZ = nZ/nT

#Fugacity coefficients
vH = exp(exp(-3.8402*T^0.125 + 0.541)*P-exp(-0.1263*T^0.5 - 15980)*P^2 + 300*(exp(-0.011901*T -
5.941))*(exp(-P/300) - 1))
vN = 0.93431737 + 0.3101804e-3*T + 0.295896e-3*P - 0.2707279e-6*T^2 + 0.4775207e-6*P^2
vA = 0.1438996 + 0.2028538e-2*T - 0.4487672e-3*P - 0.1142945e-5*T^2 + 0.2761216e-6*P^2

#Rate equation
rA = 1.7698e15*exp(-40765/(R*T))*(K^2*P^1.5*(vN*yN*vH^1.5*yH^1.5)/(vA*yA)-
1/P*(vA*yA)/(vH^1.5*yH^1.5))

#Heat of reaction
dH = -9184.0 - 7.2949*T + 0.34996e-2*T^2 + 0.03356e-5*T^3 - 0.11625e-9*T^4 - (6329.3 - 3.1619*P) +
(14.3595 + 4.4552e-3*P)*T - T^2*(8.3395e-3 + 1.928e-6*P) - 51.21 + 0.14215*P
#[cal/g-mol NH3]

#Heat capacities
cA = 1.987*(3.578 + 3.020*10^(-3)*T- 0.016*10^(5)*T^(-2))
cH = 1.987*(3.249 + 0.000422*T + 8300*T^(-2))
cN = 1.987*(3.28 + 0.000593*T + 4000*T^(-2))
cM = 1.987*(1.702 + 0.009081*T - 0.000002164*T^2)
cZ = (20.786 + 0.0000002825911*T - 0.0000001464191*T^2 + 0.00000001092131*T^3 -
0.00000003661371*T^(-2))/4.184

#Flow heat
Sum = nT*(yH*cH + yN*cN + yM*cM + yZ*cZ + yA*cA)

#Energy Balance
d(T) / d(nA) = -dH/Sum
T(0) = 644
nA(0)=0.0000000000000000000000001
nA(f)=600

#Design Balance lbmol/(lbcat*h)

d(W) / d(nA) =1/(3.7836E-4*rA)
W(0) = 0

5) Finding heat removed from heat exchangers

#lbmoles exiting stage 1

nA=471.2293
nH=1170.342
nM=24.08925
nN=390.1986
nZ=8.621414

#lbmoles exiting stage 2

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#nA=719.6752
#nH=797.6733
#nM=24.08925
#nN=265.9756
#nZ=8.621414

cA = 1.987*(3.578 + 3.020*10^(-3)*T- 0.016*10^(5)*T^(-2))

cH = 1.987*(3.249 + 0.000422*T + 8300*T^(-2))
cN = 1.987*(3.28 + 0.000593*T + 4000*T^(-2))
cM = 1.987*(1.702 + 0.009081*T - 0.000002164*T^2)
cZ = (20.786 + 0.0000002825911*T - 0.0000001464191*T^2 + 0.00000001092131*T^3 -
0.00000003661371*T^(-2))/4.184

d(Q) / d(T) = nA*cA+nH*cH+nM*cM+nN*cN+nZ*cZ

Q(0) = 0

T(0)= 644 #final temp

T(f)=939.2004 #initial temp for stage 1

#T(f)=811.7008 #initial temp for stage 2

6) Solving cold-shot mixing point energy and mass balances

#Solving Cold-Shot Mixing Point Temperatures

Tref = 1

#Feed 1 (Reactor product) conditions

nT1 = 2064.482*0.4
yH1 = 390.1989*0.4/nT1
yN1 = 1170.343*0.4/nT1
yM1 = 24.08925*0.4/nT1
yZ1 = 8.621414*0.4/nT1
yA1 = 471.2286*0.4/nT1

T1 = 939.1 #K

#Feed 2 (Quench) conditions

nT2 = 2535.71*0.3
yH2 = 0.7403
yN2 = 0.2468
yM2 = 0.0095
yZ2 = 0.0034
yA2 = 0

T2 = 310.928 #K

#Feed 3 (Post-Mixer) conditions

nT3 = nT1 + nT2
yH3 = (yH1*nT1 + yH2*nT2)/nT3
yN3 = (yN1*nT1 + yN2*nT2)/nT3
yM3 = (yM1*nT1 + yM2*nT2)/nT3

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yZ3 = (yZ1*nT1 + yZ2*nT2)/nT3

yA3 = (yA1*nT1 + yA2*nT2)/nT3

#Solution to Feed 1 energy integral (out of Stage 1)

f1 = (-6.5256393403444E-10*nT1*(Tref^5*T1*yZ1-
2196.3967951341*Tref^4*T1*(yM1+0.0081386230414785*yZ1)+4597817.6903685*Tref^3*T1*(yA1+0.13
973509933775*(yH1+21.518957345973*(yM1+0.065301178284332*(yN1+5.7321064050771E-5*yZ1))))
+10894696487.509*Tref^2*T1*(yA1+0.90804918949136*(yH1+0.52385349338259*(yM1+1.9271445358
401*(yN1+0.76226773284857*yZ1))))-Tref*(T1^5*yZ1-
2196.3967951341*T1^4*(yM1+0.0081386230414785*yZ1)+4597817.6903685*T1^3*(yA1+0.1397350993
3775*(yH1+21.518957345973*(yM1+0.065301178284332*(yN1+5.7321064050771E-5*yZ1))))
+10894696487.509*T1^2*(yA1+0.908049189136*(yH1+0.52385349338259*(yM1+1.9271445358401*(yN
1+0.76226773284857*yZ1))))+4871859804364*(yA1-5.1875*(yH1+0.48192771084337*(yN1-
1.101074523505E-12*yZ1))))+4871859804364*T1*(yA1-5.1875*(yH1+0.48192771084337*(yN1-
1.101074523505E-12*yZ1)))))/(Tref*T1)

#Solution to Feed 2 energy integral (Quench)

f2 = (-6.5256393403444E-10*nT2*(Tref^5*T2*yZ2-
2196.3967951341*Tref^4*T2*(yM2+0.0081386230414785*yZ2)+4597817.6903685*Tref^3*T2*(yA2+0.13
973509933775*(yH2+21.518957345973*(yM2+0.065301178284332*(yN2+5.7321064050771E-5*yZ2))))
+10894696487.509*Tref^2*T2*(yA2+0.90804918949136*(yH2+0.52385349338259*(yM2+1.9271445358
401*(yN2+0.76226773284857*yZ2))))-Tref*(T2^5*yZ2-
2196.3967951341*T2^4*(yM2+0.0081386230414785*yZ2)+4597817.6903685*T2^3*(yA2+0.1397350993
3775*(yH2+21.518957345973*(yM2+0.065301178284332*(yN2+5.7321064050771E-5*yZ2))))
+10894696487.509*T2^2*(yA2+0.908049189136*(yH2+0.52385349338259*(yM2+1.9271445358401*(yN
2+0.76226773284857*yZ2))))+4871859804364*(yA2-5.1875*(yH2+0.48192771084337*(yN2-
1.101074523505E-12*yZ2))))+4871859804364*T2*(yA2-5.1875*(yH2+0.48192771084337*(yN2-
1.101074523505E-12*yZ2)))))/(Tref*T2)

#Solution to Feed 3 energy integral (into Stage 2)

f3 = (-6.5256393403444E-10*nT3*(Tref^5*T3*yZ3-
2196.3967951341*Tref^4*T3*(yM3+0.0081386230414785*yZ3)+4597817.6903685*Tref^3*T3*(yA3+0.13
973509933775*(yH3+21.518957345973*(yM3+0.065301178284332*(yN3+5.7321064050771E-5*yZ3))))
+10894696487.509*Tref^2*T3*(yA3+0.90804918949136*(yH3+0.52385349338259*(yM3+1.9271445358
401*(yN3+0.76226773284857*yZ3))))-Tref*(T3^5*yZ3-
2196.3967951341*T3^4*(yM3+0.0081386230414785*yZ3)+4597817.6903685*T3^3*(yA3+0.1397350993
3775*(yH3+21.518957345973*(yM3+0.065301178284332*(yN3+5.7321064050771E-5*yZ3))))
+10894696487.509*T3^2*(yA3+0.908049189136*(yH3+0.52385349338259*(yM3+1.9271445358401*(yN
3+0.76226773284857*yZ3))))+4871859804364*(yA3-5.1875*(yH3+0.48192771084337*(yN3-
1.101074523505E-12*yZ3))))+4871859804364*T3*(yA3-5.1875*(yH3+0.48192771084337*(yN3-
1.101074523505E-12*yZ3)))))/(Tref*T3)

#Energy balance around mixer

f(T3) = f1+f2-f3
T3(0) = 500
T3(max) = 939.1
T3(min) = 310.928

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7) Accounting for the effectiveness factor

#Design with Effectiveness (P=300 atm)

R = 1.987 #[cal/mol-K]
yH0 = 0.7403
yN0 = 0.2468
yM0 = 0.0095
yZ0 = 0.0034
nT0 = 2535.71 #[lbmol/hr]

nH0 = yH0*nT0
nN0 = yN0*nT0

nM = yM0*nT0
nZ = yZ0*nT0

P = 300 #Pressure in [atm]

#Equilibrium constant
K = 10^(-2.691122*log(T) - 5.519265e-5*T + 1.848863e-7*T^2 + 2001.6/T + 2.6899)

#Molar flow rates

nH = nH0 - 1.5*nA
nN = nN0 - 0.5*nA
nT = nT0 - nA

#Mole fractions
yH = nH/nT
yN = nN/nT
yA = nA/nT
yM = nM/nT
yZ = nZ/nT

#Fugacity coefficients
vH = exp(exp(-3.8402*T^0.125 + 0.541)*P-exp(-0.1263*T^0.5 - 15980)*P^2 + 300*(exp(-0.011901*T -
5.941))*(exp(-P/300) - 1))
vN = 0.93431737 + 0.3101804e-3*T + 0.295896e-3*P - 0.2707279e-6*T^2 + 0.4775207e-6*P^2
vA = 0.1438996 + 0.2028538e-2*T - 0.4487672e-3*P - 0.1142945e-5*T^2 + 0.2761216e-6*P^2

#b Constants
b0=-4.6757259
b1=0.02354872
b2=4.687353
b3=-3.463308*10^-5
b4=-11.28031
b5=1.540881*10^-8
b6=10.46627

#Effectiveness factor
eta = b0 + b1*T + b2*yA + b3*T^2 + b4*yA^2 + b5*T^3 + b6*yA^3

#Rate equation
rA = eta*1.7698e15*exp(-40765/(R*T))*(K^2*P^1.5*(vN*yN*vH^1.5*yH^1.5)/(vA*yA)-
1/P*(vA*yA)/(vH^1.5*yH^1.5))

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#Heat of reaction
dH = -9184.0 - 7.2949*T + 0.34996e-2*T^2 + 0.03356e-5*T^3 - 0.11625e-9*T^4 - (6329.3 - 3.1619*P) +
(14.3595 + 4.4552e-3*P)*T - T^2*(8.3395e-3 + 1.928e-6*P) - 51.21 + 0.14215*P
#[cal/g-mol NH3]

#Heat capacities
cA = 1.987*(3.578 + 3.020*10^(-3)*T- 0.016*10^(5)*T^(-2))
cH = 1.987*(3.249 + 0.000422*T + 8300*T^(-2))
cN = 1.987*(3.28 + 0.000593*T + 4000*T^(-2))
cM = 1.987*(1.702 + 0.009081*T - 0.000002164*T^2)
cZ = (20.786 + 0.0000002825911*T - 0.0000001464191*T^2 + 0.00000001092131*T^3 -
0.00000003661371*T^(-2))/4.184

#Flow heat
Sum = nT*(yH*cH + yN*cN + yM*cM + yZ*cZ + yA*cA)

#Energy Balance
d(T) / d(nA) = -dH/Sum
T(0) = 644
nA(0)=0.0000000000000000000000001
nA(f)= 471.2286

#Design Balance lbmol/(lbcat*h)

d(W) / d(nA) =1/(3.7836E-4*rA)
W(0) = 0