Reaction Engineering Assignment

Question 1

FA = 15 lbmol/hr
FB =15 lbmol/hr
𝜗0 = 5.6 ft3/hr
Volume of PFR and CSTR,
VPFR = VCSTR = 100 ft3

Considering the rate equations

From the 1st reaction

𝑟1𝐴 = −𝑘1𝐴 × 𝐶𝐴 × 𝐶𝐵

From the 2nd reaction

𝑟2𝐷 = 𝑘2𝐷 × 𝐶𝐵 2

From the 3rd reaction

𝑟1𝐴 = −𝑘3𝐶 × 𝐶𝐶 × 𝐶𝐷

From stoichiometry for relative rates

For reaction 1,

𝑟1𝐴 𝑟1𝐵 𝑟1𝐶

= =
−1 −1 1
Therefore,
𝑟1𝐴 = 𝑟1𝐵

𝑟1𝐴 = −𝑟1𝑐

For reaction 2,

𝑟2𝐵 𝑟2𝐷
=
−2 1

Therefore,
𝑟2𝐵 = −2𝑟2𝐷

For reaction 3,

𝑟3𝐶 𝑟3𝐷 𝑟3𝐸

= =
−1 −1 1

Therefore,

𝑟3𝐶 = 𝑟3𝐷

𝑟3𝐶 = −𝑟3𝐷

Net rates,

𝑟𝐴 = 𝑟1𝐴

𝑟𝐵 = 𝑟1𝐵 + 𝑟2𝐵 d

𝑟𝐶 = 𝑟1𝐶 + 𝑟3𝐶
 𝑟𝐷 = 𝑟2𝐷 + 𝑟3𝐷

𝑟𝐸 = 𝑟3𝐸

Solving of the rate with it’s respective molar change is done by POLYMATH

For a PFR,

𝑑𝐹𝑖
= 𝑟𝑖
𝑑𝑉

i – represents the species present in the reactor

For a CSTR,

Using mass balance,

𝐼𝑛 − 𝑜𝑢𝑡 + 𝑔𝑒𝑛 = 𝑂

𝐹𝑖𝑜 − 𝐹𝑖 + 𝑟𝑖 𝑉 = 0

Fio – Molar flowrate of species “i” at the inlet

Fo – Molar flowrate of species “I” at the exit
V – Reactor volume
𝑟𝑖 – Net rate of species “i”

For PFR

d(Fa) / d(V) = ra
d(Fb) / d(V) = rb
d(Fc) / d(V) = rc
d(Fd) / d(V) = rd
d(Fe) / d(V) = re
V(0) = 0
V(f) = 100
Fa(0) = 15
Fb(0) = 15
Fc(0) = 0
Fd(0) = 0
Fe(0) = 0

k1a = 0.435
k3c = 0.2019
k2d = 0.325
r1a = -k1a*Ca*Cb
r1b = -k1a*Ca*Cb
r1c = k1a*Ca*Cb
r2b = -2*k2d*Cb^2
r2d = k2d*Cb^2
r3c = -k3c*Cc*Cd
r3d = -k3c*Cc*Cd
r3e = k3c*Cc*Cd
ra = r1a
rb = r1b+r2b
rc = r1c+r3c
rd = r2d+r3d
re = r3e
Cao = 2.6786
Cbo = 2.6786
Ca = Fa/v
Cb = Fb/v
Cc = Fc/v
Cd = Fd/v
Ce = Fe/v
v = 5.6
From the results,

Molar flowrate of A

𝐹𝐴 = 6.6558 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

Molar flowrate of B
𝐹𝐵 = 0.0002 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟
Molar flowrate of C
𝐹𝐶 = 5.1167 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

Molar flowrate of D

𝐹𝐷 = 0.1003 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

Molar flowrate of E
𝐹𝐸 = 3.2274 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

For CSTR

f(Ca) = v*Cao-v*Ca+ra*V
f(Cb) = v*Cbo-v*Cb+rb*V
f(Cc) = -v*Cc+rc*V
f(Cd) = -v*Cd+rd*V
f(Ce) = -v*Ce+re*V
Ce(0) = .1
Cd(0) = .1
Cc(0) = .1
Cb(0) = 2
Ca(0) = 2

k1a = 0.435
k3c = 0.2019
k2d = 0.325
r1a = -k1a*Ca*Cb
r1b = -k1a*Ca*Cb
r1c = k1a*Ca*Cb
r2b = -2*k2d*Cb^2
r2d = k2d*Cb^2
r3c = -k3c*Cc*Cd
r3d = -k3c*Cc*Cd
r3e = k3c*Cc*Cd
ra = r1a
rb = r1b+r2b
rc = r1c+r3c
rd = r2d+r3d
re = r3e
Cao = 2.6786
Cbo = 2.6786
V=100
v = 5.6
Molar flowrate of A
𝐹𝐴 = 𝐶𝐴 × 𝜗0

𝑚𝑜𝑙 𝑓𝑡 3
𝐹𝐴 = 0.9278 𝑙𝑏 × 5.6
𝑓𝑡 3 ℎ𝑟

𝐹𝐴 = 5.19568 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟
Molar flowrate of B
𝐹𝐵 = 𝐶𝐵 × 𝜗0

𝑚𝑜𝑙 𝑓𝑡 3
𝐹𝐵 = 0.2429 𝑙𝑏 × 5.6
𝑓𝑡 3 ℎ𝑟

𝐹𝐵 = 1.3602 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

Molar flowrate of C
𝐹𝐶 = 𝐶𝐶 × 𝜗0

𝑚𝑜𝑙 𝑓𝑡 3
𝐹𝐶 = 1.4629 𝑙𝑏 × 5.6
𝑓𝑡 3 ℎ𝑟

𝐹𝐶 = 8.1922 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

Molar flowrate of D
𝐹𝐷 = 𝐶𝐷 × 𝜗0

𝑚𝑜𝑙 𝑓𝑡 3
𝐹𝐷 = 0.0546 𝑙𝑏 × 5.6
𝑓𝑡 3 ℎ𝑟

𝐹𝐷 = 0.3057 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟

Molar flowrate of E
𝐹𝐸 = 𝐶𝐸 × 𝜗0

𝑚𝑜𝑙 𝑓𝑡 3
𝐹𝐸 = 0.2879 𝑙𝑏 3 × 5.6
𝑓𝑡 ℎ𝑟

𝐹𝐸 = 1.6122 𝑙𝑏𝑚𝑜𝑙/ℎ𝑟
For a semi-batch reactor

d(Na)/d(t) = ra*V
d(Nb)/d(t) = rb*V +Fbo
d(Nd)/d(t) = rd*V
d(Nc)/d(t) = rc*V
d(Ne) / d(t) = re*V
t(0) = 0
t(f) = 3
Nb(0)=0
Na(0)=25
Nd(0)=0
Nc(0)=0
Ne(0)=0

k1a = 0.435
k3c = 0.2019
k2d = 0.325
r1a = -k1a*Ca*Cb
r1b = -k1a*Ca*Cb
r1c = k1a*Ca*Cb
r2b = -2*k2d*Cb^2
r2d = k2d*Cb^2
r3c = -k3c*Cc*Cd
r3d = -k3c*Cc*Cd
r3e = k3c*Cc*Cd
ra = r1a
rb = r1b+r2b
rc = r1c+r3c
rd = r2d+r3d
re = r3e
Ca = Na/V
Cb = Nb/V
Fbo = 15
Vo = 10
vo = 5.6
V = Vo + vo*t
Cc = Nc/V
Cd = Nd/V
Ce = Ne/V
After 3 hours of running the number of lbmoles of each component,

For species A
𝑁𝐴 = 𝐶𝐴 × 𝑉

𝑙𝑏𝑚𝑜𝑙
𝑁𝐴 = 0.4416 × 26.8 𝑓𝑡 3
𝑓𝑡 3
𝑁𝐴 = 11.8349 𝑙𝑏𝑚𝑜𝑙𝑒𝑠
For species B
𝑁𝐵 = 𝐶𝐵 × 𝑉

𝑙𝑏𝑚𝑜𝑙
𝑁𝐵 = 0.6742 × 26.8 𝑓𝑡 3
𝑓𝑡 3
𝑁𝐴 = 18.0686 𝑙𝑏𝑚𝑜𝑙𝑒𝑠

For species C
𝑁𝐶 = 𝐶𝐶 × 𝑉

𝑙𝑏𝑚𝑜𝑙
𝑁𝐶 = 0.4694 × 26.8 𝑓𝑡 3
𝑓𝑡 3
𝑁𝐶 = 12.579 𝑙𝑏𝑚𝑜𝑙𝑒𝑠

For species D
𝑁𝐷 = 𝐶𝐷 × 𝑉

𝑙𝑏𝑚𝑜𝑙
𝑁𝐷 = 0.2349 × 26.8 𝑓𝑡 3
𝑓𝑡 3
𝑁𝐴 = 6.2953 𝑙𝑏𝑚𝑜𝑙𝑒𝑠

For species E
𝑁𝐸 = 𝐶𝐸 × 𝑉

𝑙𝑏𝑚𝑜𝑙
𝑁𝐸 = 0.0219 × 26.8 𝑓𝑡 3
𝑓𝑡 3
𝑁𝐸 = 0.5869 𝑙𝑏𝑚𝑜𝑙𝑒𝑠

Note: V is taken as the complete volume inside the reactor. The addition of stream B and the volume
that was present in the system initially.
Question 2

(a)
Feed composition analysis,
F – 25 %
G – 65 %
H – 10 %
𝑣̇ = 60 l/s

0.25 × 20 𝑎𝑡𝑚
𝐶𝐹𝑂 = 𝑎𝑡𝑚
0.0821 𝑙. . 𝐾 × 400 𝐾
𝑚𝑜𝑙

𝐶𝐹𝑂 = 0.152 𝑚𝑜𝑙/𝑙

𝐹𝐹𝑂 = 𝐶𝐹𝑂 × 𝜗0

𝐹𝐹𝑂 = 9.135 𝑚𝑜𝑙/𝑠

Species Entering Change Leaving

F FFO -FF0X FFO(1-X)

G FGO -FF0X FFO(θG -X)
H FH0 FF0X FFO(θH-X)
FTO FFO(1+ θG+ θH -3X)

𝐹𝐺𝑂 0.65
𝜃𝐺 = = = 2.6
𝐹𝐹𝑂 0.25
𝐹𝐻𝑂 0.10
𝜃𝐻 = = = 0.4
𝐹𝐹𝑂 0.25
 𝐹 0.25
𝐹𝑒𝑒𝑑 𝑟𝑎𝑡𝑖𝑜 ( ) = = 0.385
𝐺 0.65

𝐹 1
𝑆𝑡𝑜𝑖𝑐ℎ𝑖𝑜𝑚𝑒𝑡𝑟𝑖𝑐 𝑟𝑎𝑡𝑖𝑜 ( ) = = 1
𝐺 1
Since
Feed ratio (F/G) < Stoichiometric ratio (F/G)

F is the limiting reactant from the reactants.

(b)

𝑃𝐻
𝑟 = 𝑘 (𝑃𝐹 𝑃𝐺 − )
𝐾𝑃
From Gas law,
𝑃 = 𝐶𝑅𝑇
𝑃𝐹 = 𝐶𝐹 𝑅𝑇
𝐹𝐹 𝐹𝐹𝑂 (1 − 𝑋)
𝐶𝐹 = =
𝑣̇ 𝑃 ̇ 𝑇
𝑣0 ( 𝑃𝑂 ) (𝑇 ) (1+∈ 𝑋)
𝑂

𝐹𝐹𝑂 (1 − 𝑋)
𝑃𝐹 = 𝑅𝑇
𝑃𝑂 ̇ 𝑇
𝑣0 ( 𝑃 ) (𝑇 ) (1+∈ 𝑋)
𝑂

Since conditions are adiabatic ,

PO = P

𝐶𝐹𝑂 (1 − 𝑋)𝑅𝑇𝑂
𝑃𝐹 =
(1+∈ 𝑋)

Similarly

𝑃𝐺 = 𝐶𝐺 𝑅𝑇
 𝐹𝐺 𝐹𝐹𝑂 (𝜃𝐺 − 𝑋)
𝐶𝐺 = =
𝑣̇ 𝑃 ̇ 𝑇
𝑣0 ( 𝑃𝑂 ) (𝑇 ) (1+∈ 𝑋)
𝑂

𝐶𝐹𝑂 (𝜃𝐺 − 𝑋)
𝑃𝐺 = 𝑅𝑇
𝑃𝑂 ̇ 𝑇
( 𝑃 ) (𝑇 ) (1+∈ 𝑋)
𝑂

Since conditions are adiabatic ,

PO = P
𝐶𝐹𝑂 (𝜃𝐺 − 𝑋)𝑅𝑇𝑂
𝑃𝐺 =
𝑣0̇ (1+∈ 𝑋)

Similarly
𝑃𝐻 = 𝐶𝐻 𝑅𝑇

𝐹𝐻 𝐹𝐹𝑂 (𝜃𝐻 + 𝑋)
𝐶𝐻 = =
𝑣̇ 𝑃 ̇ 𝑇
𝑣0 ( 𝑂 ) ( ) (1+∈ 𝑋)
𝑃 𝑇𝑂

𝐶𝐻𝑂 (𝜃𝐻 + 𝑋)
𝑃𝐻 = 𝑅𝑇
𝑃 ̇ 𝑇
( 𝑂 ) ( ) (1+∈ 𝑋)
𝑃 𝑇𝑂

Since conditions are adiabatic ,

PO = P
𝐶𝐹𝑂 (𝜃𝐻 + 𝑋)𝑅𝑇𝑂
𝑃𝐺 =
𝑣0̇ (1+∈ 𝑋)

∈= 𝑦𝐹𝑂 𝛿

1 − (1 + 1)
∈= 0.25 [ ]
1
∈= 0.25
Substituting the values corresponding to the reaction,

∆𝐻𝑅𝑋 0 = (−45,985 + 22,832 + 12,636) 𝑐𝑎𝑙/𝑚𝑜𝑙

∆𝐻𝑅𝑋 0 = −10,517 𝑐𝑎𝑙/𝑚𝑜𝑙

Note, coefficients are all equal to 1 hence the ratios are 1

Following the above solution,

𝑐𝑎𝑙
∆𝐶𝑃 = (35 − 20 − 15) .𝐾
𝑚𝑜𝑙

∆𝐶𝑃 = 0
Since,

And ∆𝐶𝑃 = 0

∆𝐻𝑅𝑋 0 = ∆𝐻𝑅𝑋 for any temperature (independent of temperature)

Therefore, for T=400 K, 450 K and 550 K

 ∆𝐻𝑅𝑋 = −10,517 𝑐𝑎𝑙/𝑚𝑜𝑙
Let KC be the equilibrium constant
Then,

At equilibrium,
𝑃𝐻
−𝑟𝐹 = 𝑘 (𝑃𝐹 𝑃𝐺 − )=0
𝐾𝑒𝑞

𝑃𝐻
= 𝑃𝐹 𝑃𝐺
𝐾𝑒𝑞

𝑓(𝑋) = 𝐾𝑒𝑞 𝑃𝐹 𝑃𝐺 − 𝑃𝐻 = 0

Note that Keq changes with the temperature as it is dependent on temperature,

Therefore, the polymath program to solve,
At T = 400 K

f(x) = Keq*pf*pg-ph

Keq = .4*exp((-10517/1.987)*(1/500-1/T))
pf = cf0*(1-x)/(1+eps*x)*T0*R
pg = cf0*(thetag-x)/(1+eps*x)*T0*R
ph = cf0*(thetah+x)/(1+eps*x)*T0*R
cf0 = .1523
eps = -.25
R = .08206
T0 = 400
thetag = 2.6
thetah = 0.4
T = 400
x(max)=1
x(min)=0

At 450 K,
f(x) = Keq*pf*pg-ph

Keq = .4*exp((-10517/1.987)*(1/500-1/T))
pf = cf0*(1-x)/(1+eps*x)*T0*R
pg = cf0*(thetag-x)/(1+eps*x)*T0*R
ph = cf0*(thetah+x)/(1+eps*x)*T0*R
cf0 = .1523
eps = -.25
R = .08206
T0 = 400
thetag = 2.6
thetah = 0.4
T = 450
x(max)=1
x(min)=0
At T= 550 K
f(x) = Keq*pf*pg-ph

Keq = .4*exp((-10517/1.987)*(1/500-1/T))
pf = cf0*(1-x)/(1+eps*x)*T0*R
pg = cf0*(thetag-x)/(1+eps*x)*T0*R
ph = cf0*(thetah+x)/(1+eps*x)*T0*R
cf0 = .1523
eps = -.25
R = .08206
T0 = 400
thetag = 2.6
thetah = 0.4
T = 550
x(max)=1
x(min)=0
(c)

In order to obtain the adiabatic conversion and temperature, the following relationship should be
considered.
𝐹(𝑇) = 𝑋 − 𝑋𝑒 = 0
X is from the conversion from part (b) and Xe is obtained from energy balance equation to the species,

Since the reactor would be operated under adiabatic conditions and assuming no shaft work since
species are in gaseous phases.

∑ 𝜃𝑖 𝐶𝑃𝑖 (𝑇 − 𝑇𝑖0 )
𝑋𝑒 =
−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 ) + ∆𝐶𝑝 (𝑇 − 𝑇𝑅 )]

Since ∆𝐶𝑝 = 0

∑ 𝜃𝑖 𝐶𝑃𝑖 (𝑇 − 𝑇𝑖0 )
𝑋𝑒 =
−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 )]

∑ 𝜃𝑖 𝐶𝑃𝑖 = 𝜃𝐹 𝐶𝑃𝐹 + 𝜃𝐺 𝐶𝐺𝐹 + 𝜃𝐻 𝐶𝐻𝐹

 𝐶𝑎𝑙
∑ 𝜃𝑖 𝐶𝑃𝑖 = (1 × 20 + 2.6 × 15 + 0.4 × 35)
𝑚𝑜𝑙. ℃

𝐶𝑎𝑙
𝐶𝑃𝑂 = ∑ 𝜃𝑖 𝐶𝑃𝑖 = 73
𝑚𝑜𝑙. ℃

𝐶𝑃𝑂 (𝑇 − 𝑇𝑖0 )
𝑋𝑒 =
−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 )]

𝑓(𝑋) = 𝐾𝑒𝑞 𝑃𝐹 𝑃𝐺 − 𝑃𝐻 = 0

Solving the relevant equations gives the adiabatic temperature and conversion

Solving the equation from POLYMATH,

f(x) = Keq*pf*pg-ph
f(T) = x-xe

Keq = .4*exp(-10517/1.987*(1/500-1/T))
pf = cf0*(1-x)/(1+eps*x)*T0*R
pg = cf0*(thetag-x)/(1+eps*x)*T0*R
ph = cf0*(thetah+x)/(1+eps*x)*T0*R
cf0 = .152
eps = .25*((1-(1+1))/(1))
T0 = 400
R = .08206
thetag = 2.6
thetah = 0.4
xe = -cp0*(T-Ti0)/-10517
cp0 = 73
Ti0 = 400
x(0)=0.1
T(0)=400
Adiabatic temperature = 504.77 K
Adiabatic conversion = 0.7272

(d)
For a PFR of 160 l,

Design equation,

𝑑𝑋 −𝑟𝐹
=
𝑑𝑉 𝐹𝐹𝑂

𝐹𝐹𝑂 = 𝐶𝐹𝑂 × 𝑣0̇

𝑚𝑜𝑙
𝐹𝐹𝑂 = 0.152 × 60 = 9.12 𝑚𝑜𝑙/𝑠
𝑠

Rate equation

𝑃𝐻
−𝑟𝐹 = 𝑘 (𝑃𝐹 𝑃𝐺 − )
𝐾𝑒𝑞
 𝐸 1 1
𝑘(𝑇) = 𝑘(𝑇1 )𝑒𝑥𝑝 [ ( − )]
𝑅 𝑇1 𝑇

∆𝐻𝑟𝑥 0 1 1
𝐾𝑃 (𝑇) = 𝐾𝑃 (𝑇1 )𝑒𝑥𝑝 [ ( − )]
𝑅 𝑇1 𝑇

For the problem T1 = 500 K

From part (c)

𝐶𝑃𝑂 (𝑇 − 𝑇𝑖0 )
𝑋𝑒 =
−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 )]

−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 )]𝑋

𝑇= + 𝑇𝑖0
𝐶𝑃0

E = 20190 Cal/mol

Solving the differential equation for PFR design by POLYMATH

d(x)/d(V) = -rf/Ff0
rf = -Keq*(pf*pg-(ph/kp1))

Keq = (0.01962)*exp(20190/1.987*(1/500-1/T))
kp1 = .4*exp(-10517/1.987*(1/500-1/T))
pf = cf0*(1-x)/(1+eps*x)*T0*R
pg = cf0*(thetag-x)/(1+eps*x)*T0*R
ph = cf0*(thetah+x)/(1+eps*x)*T0*R
cf0 = .152
eps = -.25
T0 = 400
R = .08206
thetag = 2.6
thetah = 0.4
T = x*(10517)/cp0+Ti0
cp0 = 73
Ti0 = 400
dH0 = -10517
Ff0 = cf0*v0
v0 = 60
V(0)=0
x(0)=0
V(f)=160
Final temperature = 485.57 K
Final conversion = 0.5939

(e)

For a CSTR of 160 l

Design equation for CSTR

𝐹𝐴0 𝑋
𝑉=
−𝑟𝐹

−𝑟𝐹 𝑉
𝑋=
𝐹𝐴0

To solve in POLYMATH,

𝐹(𝑋) = −𝑟𝐹 𝑉 − 𝐹𝐹𝑂 𝑋

𝐸 1 1
𝑘(𝑇) = 𝑘(𝑇1 )𝑒𝑥𝑝 [ ( − )]
𝑅 𝑇1 𝑇
 ∆𝐻𝑟𝑥 0 1 1
𝐾𝑃 (𝑇) = 𝐾𝑃 (𝑇1 )𝑒𝑥𝑝 [ ( − )]
𝑅 𝑇1 𝑇

For the problem T1 = 500 K

From part (c)

𝐶𝑃𝑂 (𝑇 − 𝑇𝑖0 )
𝑋𝑒 =
−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 )]

−[∆𝐻𝑅𝑋 𝑜 (𝑇𝑅 )]𝑋

𝑇= + 𝑇𝑖0
𝐶𝑃0

E = 20190 Cal/mol

Solving the non-linear equation F(X) in POLYMATH

f(x) = -rf*V-Ff0*x
rf = -k1*(pf*pg-(ph/Keq))

k1 = (0.01962)*exp(20190/1.987*(1/500-1/T))
Keq = .4*exp(-10517/1.987*(1/500-1/T))
pf = cf0*(1-x)/(1+eps*x)*T0*R
pg = cf0*(thetag-x)/(1+eps*x)*T0*R
ph = cf0*(thetah+x)/(1+eps*x)*T0*R
cf0 = .153
eps = -.25
T0 = 400
R = .08206
thetag = 2.6
thetah = 0.4
T = x*(10517)/cp0+Ti0
cp0 = 73
Ti0 = 400
Ff0 = cf0*v0
v0 = 60
x(min)=0
x(max)=1
V=160
Final temperature = 503.09 K
Final conversion = 0.7156