A) Algorithm Using by Polymath To Solve Part (A) : Homework #9 CHE 354-001 Fall 2020 1

Homework #9
CHE 354-001 Fall 2020
1.
a) Algorithm using by Polymath to solve part (a)

d(Ca) / d(t) = -(k1*(Ca-Cd/K1a)+k2*(Ca-Cu/K2a)) #Concentration of A in function of time
d(Cd) / d(t) = k1*(Ca-Cd/K1a) #Concentration of D in function of time
d(Cu) / d(t) = k2*(Ca-Cu/K2a) #Concentration of U in function of time
Cu(0) = 0
Cd(0) = 0
Ca(0) = 1
k1=1.0
k2=100
K1a=10
K2a=1.5
X=1-Ca/Ca0
Ca0=1
t(0) = 0
t(f) = 15
b)
Concentration of U is maximum at t = 0.31 min
c) Equilibrium concentrations:
C Ae=0.08mol /dm 3
At equilibrium:
First reaction
A ⇌ D ; K 1 A =10
C De
K1 A=
C Ae
C De
10=
0.08
C De =0.8 mol /dm3
Second reaction
A ⇌ U ; K 2 A =1.5
C Ue
K1 A=
C Ae
CUe
1.5=
0.08
C Ue=0.12mol / dm3
d) Polymath algorithm and results
f(Ca) = Ca0-t*(k1*(Ca-Cd/K1a)+k2*(Ca-Cu/K2a))-Ca
f(Cd) = t*k1*(Ca-Cd/K1a)-Cd
f(Cu) = t*(k2*(Ca-Cu/K2a))-Cu
Cu(0) = 0
Cd(0) = 0
Ca(0) = 1
k1=1
k2=100
K1a=10
K2a=1.5
t=100
Ca0=1
X=1-Ca/Ca0
τ 1 min 10 min 100 min
C Aexit 0.295 0.133 0.0862
C Dexit 0.2684 0.666 0.784
C Uexit 0.436 0.199 0.129
X 0.705 0.867 0.914
2.
a)
A+ B → D r A =−r 1 A r 1 A =10 exp (−8000 K /T ) C A C B
A+ B →U r U =−r 2 A r 2 A=100 exp (−1000 K / T ) C A1 /2 C B3/ 2
rD 10 exp (−8000 K /T ) C A C B exp (−8000 K /T ) C A1 /2

S DU = = =
r U 100 exp (−1000 K /T ) C A1 /2 C B3 / 2 10 exp (−1000 K /T ) C B1/ 2
At T = 300K
−11 7.35 ×10−12 C A 1/ 2

k 1=2.62× 10 k 2 =3.57 S DU =
C B1/ 2
At T = 1000K
−3 9.2 ×10−5 C A 1/ 2
k 1=3.35× 10 k 2=36.78 S DU =
C B1 /2
Hence in order to maximize S DU , use higher concentrations of A and lower

concentrations of B. This can be achieved using:
A series of small CSTR`s with A fed only to the first reactor and small
amounts of B fed to each reactor
Also, since E D > EU so the specific reaction rate for D increases much more
rapidly with temperature. Consequently, the reaction system should be
operated at highest possible temperature to maximize S DU
It is important to note that the selectivity is extremely low, and the only way
1/ 2
CB
to increase it is to keep
CA ( ) <10−6 and add B drop by drop.
b)
A+ B → D r 1 A =100 exp (−1000 K /T ) C A C B
A+ B →U r 2 A =106 exp (−8000 K /T ) C A C B
r D 100 exp (−1000 K /T ) C A C B exp (−1000 K /T )

S DU = = 6 = 4
r U 10 exp (−8000 K /T ) C A C B 10 exp (−8000 K /T )
At T = 300K
k 1=3.57 k 2=2.623 S DU =1.14 ×10 6
At T = 1000K
k 1=36.78 k 2=3354.6 S DU =0.103
Therefore, we should keep the temperature low to maximize S DU but no so low

that the desired reaction doesn`t proceed to a significant extent.
c)
A+ B → D r 1 A =10 exp (−8000 K /T ) C A C B
B+ D →U r 2 A =109 exp (−10,000 K /T ) C B C D
r1 A 10 exp (−8000 K /T ) C A C B exp (−8000 K /T ) C A

S DU = = 9 = 8
r 2 A 10 exp (−10,000 K /T ) C B C D 10 exp (−10,000 K /T ) C D
Hence we should keep the temperature low to maximize S DU but not so low to
limit the production of desired product. The reaction should also take place in
high concentration of A and the concentration of D should be limited by
removing through a membrane or reactive distillation.
d)
A → D r 1 A =4280 exp (−12,000 K /T ) C A C B
D →U 1 r 2 D =10,100 exp (−15,000 K /T ) C A C B
A →U 2 r 3 A =26 exp (−10,800 K /T ) C A C B
rD 4280exp (−12,000 K /T ) C A −10,100 exp (−15,000 K /T ) C D

S DU = =
rU + rU
1 2
10,100 exp (−15,000 K /T ) C D −26 exp (−10,800 K /T ) C A
At T = 300K
k 1=1.18× 10−14 k 2=1.94 ×10−18 k 3=6.03× 10−1 5
If we keep CA > 1000CD
1.18 ×10−14 C A−1.94 ×10−18 C D 1.18

S D /U U = −1 5
= =1.96
1.94 ×10 C D −6.03× 10 C A 0.603
1 2 −18
At T = 1000K
k 1=0.026 k 2=3.1 ×10−3 k 3=5. 3× 10− 4
If we keep CA > 1000CD
0.026 C A −3.1 ×10−3 C D 0.026

S D /U U = = =49
3.1× 10 C D−5. 3 ×10 C A 0.000 53
1 2 −3 −4
In this case, in order to lower U1 use low temperature and high concentration
of A but low temperature and high concentration of A favors U 2. So, we`ll
have to optimize the temperature and concentration of A, membrane reactor
in which D is diffusing out can be used.
e)
A+ B → D r 1 A =109 exp (−10,000 K /T ) C A C B
D → A+ B r 2 D =20 exp (−2,000 K /T ) C D
A+ B →U r 3 A =103 exp (−3,000 K /T ) C A C B
r D 10 9 exp (−10,000 K /T ) C A C B−20 exp (−2,000 K /T ) C D

S DU = =
rU 103 exp (−3,000 K /T ) C A C B
At T = 300K
k 1=3.34 ×10−6 k 2=0.02 5 k 3=0.04 5
The desired reaction lies very far the left and C D is probably present at very
low concentrations so that:
3.34 ×10−6 C A C B −0.025 C D 0.000334

S D /U = = =0.000074
0.04 5C A C B 4.5
S D /U ≈ 0
At T = 1000K
k 1=4 5399.9 k 2=2.7 k 3=49.7
If we assume that CACB > 0.001CD then,
4 5399.9C A C B−2.7 C D 4 5399.9

S D /U = = =913
49.7 C A C B 49.7
So, we need a high temperature for a lower reverse reaction of D and lower
formation of U. Also, we need to remove D as soon as it is formed so as to
avoid the decomposition.
f)
A+ B → D r 1 A =800 exp (−8,000 K /T ) C A 0.5 C B
A+ B →U 1 r 2 B =10 exp (−300 K /T ) C A C B
D+ B →U 2 r 3 D =106 exp (−8,000 K /T ) C D C B
(1)
800 exp (−8,000 K /T ) C A 0.5 C B 80 exp (−8,000 K /T )

SDU = = 0.5
1
10 exp (−300 K /T ) C A C B exp (−300 K /T ) C A
At T = 300K
2.098× 10−10
SDU = 1
0.368 C A 0.5
At T = 1000K
29.43
SDU =
0.7408 C A 0.5
1
To keep this selectivity high, low concentrations of A and high temperatures

should be used.
800 exp (−8,000 K /T ) C A 0.5 C B 800 C A0.5

SDU = =
2
106 exp (−8,000 K /T ) C D C B 106 C D
To keep this selectivity high, low concentrations of A and low concentrations

of D should be used. Try to remove D with a membrane reactor or reactive
distillation. The selectivity is not dependent on temperature
To keep optimize the reaction, run it at a low temperature to maximized S D U 1
in a membrane reactor that allows only D to diffuse out.
(2)
800 exp (−8,000 K /T ) C A0.5 C B

SDU U = 6
1 2
10 exp (−300 K /T ) C A C B +10 exp (−8,000 K /T ) C D C B
800 exp (−8,000 K /T ) C A 0.5

SDU U =
1 2
10 exp (−300 K /T ) C A +106 exp (−8,000 K /T ) C D
At T = 300K
2.09 ×10−9 C A0.5

SDU U = ≈0
1 2
3.67 C A +2. 62 ×10−6 C D
At T = 1000K and very low concentrations of D
0.268 C A0.5 0.03617

SDU U = =
1 2
7.408 C A +335 C D C A 0.5
If temperature is the only parameter that can be varied, then the highest
temperature possible will result in the highest selectivity. Also removing D will
help keep selectivity high.
3.
a)
Isothermal gas phase reaction in a membrane reactor packed with catalyst.
CBCC
[
A ⇌ B+C r 1C =k 1 C C A −
K1C ]
A → D r 2 D=k 2 D C A
2 C+ D →2 E r 3 E=k 3 E CC 2 C D
P 24.6 atm
C A 0= = =0.6 mol /dm3
RT ( 0.082 dm3 atm /mol K ) ( 500 K )
Polymath algorithm and results
d(Fa) / d(W) = ra
d(Fb) / d(W) = rb-(kb*Cb)
d(Fc) / d(W) = rc
d(Fd) / d(W) = rd
d(Fe) / d(W) = re
d(y) / d(W) = -alfa*Ft/(2*Ft0*y)
y(0) = 1
Fe(0) = 0
Fd(0) = 0
Fc(0) = 0
Fb(0) = 0
Fa(0) = 10
k2d=0.4
K1c=0.2
Ft=Fa+Fb+Fc+Fd+Fe
Ct0=0.6
Cb=Ct0*(Fa/Ft)*y
Ca=Ct0*(Fa/Ft)*y
Cd=Ct0*(Fd/Ft)*y
Cc=Ct0*(Fc/Ft)*y
kb=1
k1c=2
r2d=k2d*Ca
k3e=5
r1c=k1c*(Ca-(Cb*Cc/K1c))
ra=-r1c-r2d
r3e=k3e*(Cc^2)*Cd
rd=r2d-(r3e/2)
rb=r1c
rc=r1c-r3e
re=r3e
Ce=Ct0*(Fe/Ft)*y
alfa=0.008
Ft0=10
W(0) = 0
W(f) = 100
b)
The interesting concentrations here are species C and D, both of which go

through a maximum. Species C goes through a maximum for two reasons:
 It is an intermediate product which is formed and then consumed, and

 There is a pressure drop along the length of the reactor and as
pressure drops, so does concentration.
The concentration of species D goes through a maximum because of reason

two above. Species D is formed but then the pressure drops, which causes the
concentration to fall.
c)
There is no major difference whether it is diffused C instead B, because the

stoichiometry is the same for both. Thus, the mass-transfer coefficient is the
same for both cases.
d)
Molar flow rates will change and therefore the graphic it will vary
Final concentrations will change

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Homework #9

CHE 354-001 Fall 2020

a) Algorithm using by Polymath to solve part (a)

Concentration of U is maximum at t = 0.31 min

C De =0.8 mol /dm3

d) Polymath algorithm and results

A+ B → D r A =−r 1 A r 1 A =10 exp (−8000 K /T ) C A C B

A+ B →U r U =−r 2 A r 2 A=100 exp (−1000 K / T ) C A1 /2 C B3/ 2

rD 10 exp (−8000 K /T ) C A C B exp (−8000 K /T ) C A1 /2

−11 7.35 ×10−12 C A 1/ 2

Hence in order to maximize S DU , use higher concentrations of A and lower

A+ B → D r 1 A =100 exp (−1000 K /T ) C A C B

A+ B →U r 2 A =106 exp (−8000 K /T ) C A C B

r D 100 exp (−1000 K /T ) C A C B exp (−1000 K /T )

k 1=3.57 k 2=2.623 S DU =1.14 ×10 6

k 1=36.78 k 2=3354.6 S DU =0.103

Therefore, we should keep the temperature low to maximize S DU but no so low

A+ B → D r 1 A =10 exp (−8000 K /T ) C A C B

B+ D →U r 2 A =109 exp (−10,000 K /T ) C B C D

r1 A 10 exp (−8000 K /T ) C A C B exp (−8000 K /T ) C A

D →U 1 r 2 D =10,100 exp (−15,000 K /T ) C A C B

A →U 2 r 3 A =26 exp (−10,800 K /T ) C A C B

rD 4280exp (−12,000 K /T ) C A −10,100 exp (−15,000 K /T ) C D

k 1=1.18× 10−14 k 2=1.94 ×10−18 k 3=6.03× 10−1 5

If we keep CA > 1000CD

1.18 ×10−14 C A−1.94 ×10−18 C D 1.18

k 1=0.026 k 2=3.1 ×10−3 k 3=5. 3× 10− 4

If we keep CA > 1000CD

0.026 C A −3.1 ×10−3 C D 0.026

A+ B → D r 1 A =109 exp (−10,000 K /T ) C A C B

D → A+ B r 2 D =20 exp (−2,000 K /T ) C D

A+ B →U r 3 A =103 exp (−3,000 K /T ) C A C B

r D 10 9 exp (−10,000 K /T ) C A C B−20 exp (−2,000 K /T ) C D

k 1=3.34 ×10−6 k 2=0.02 5 k 3=0.04 5

3.34 ×10−6 C A C B −0.025 C D 0.000334

k 1=4 5399.9 k 2=2.7 k 3=49.7

If we assume that CACB > 0.001CD then,

4 5399.9C A C B−2.7 C D 4 5399.9

A+ B → D r 1 A =800 exp (−8,000 K /T ) C A 0.5 C B

A+ B →U 1 r 2 B =10 exp (−300 K /T ) C A C B

D+ B →U 2 r 3 D =106 exp (−8,000 K /T ) C D C B

800 exp (−8,000 K /T ) C A 0.5 C B 80 exp (−8,000 K /T )

To keep this selectivity high, low concentrations of A and high temperatures

800 exp (−8,000 K /T ) C A 0.5 C B 800 C A0.5

To keep this selectivity high, low concentrations of A and low concentrations

To keep optimize the reaction, run it at a low temperature to maximized S D U 1

in a membrane reactor that allows only D to diffuse out.

800 exp (−8,000 K /T ) C A0.5 C B

800 exp (−8,000 K /T ) C A 0.5

2.09 ×10−9 C A0.5

At T = 1000K and very low concentrations of D

0.268 C A0.5 0.03617

Isothermal gas phase reaction in a membrane reactor packed with catalyst.

Polymath algorithm and results

The interesting concentrations here are species C and D, both of which go

 It is an intermediate product which is formed and then consumed, and

The concentration of species D goes through a maximum because of reason

There is no major difference whether it is diffused C instead B, because the

Final concentrations will change