SOLUTION

Reaction

Elementary

k1
1A B−r 1 A=k 1CA
→
k2
2B C−r 2 A=k 2 CB
→
Rate laws

−r 1 A=k 1 CA
−r 2 A=k 2 CB
Net rate laws

r A=r 1 A+r 2 A rA=r 1 A=k 1 CA

rB=r 1 B+r 2 B r B=r 1 B+ r 2 B=k 1 CA−k 2CB
r C=r 1C +r 2C r C=r 2 C=k 2CB
Stoichiometry

r1 A r 1B
= −r 1 A=r 1 B=k 1CA
−1 1
r 2B r2C
= −r 2 B=r 2 C=k 2 C B
−1 1
Design / Mole

dC A dC B dC C
=rA =rB =r C
dt dt dt
Couple

dCA dCB dCC

=k 1 CA =k 1 CA−k 2CB =k 2 C B
dt dt dt
Initial

CA=CA 0=2 M t=0

C B=0 t=0
C C=0 t=0
Computational

(a) Plot and analyze the concentrations of species A, B, and C as a function of time.
(b) Calculate the time to quench the reaction when the concentration of B will be a maximum.

𝐶𝐵 𝑚𝑎x = 1.0863 𝑀

(c) What are the overall selectivity and yields at this quench time?

𝑡ime quench =3.0201h

Selectivity B/C = 2.3
Yield = 0.6970
SOLUTION

Data

VCTR=1 dm3
Ca 0=1 dm3
FaO=1 dm 3
Reaction

k1
A D
→
k2
D U
→

Rate laws

CA=CA 0(1− X)
Ca 0=Ca 0−Ca 0 X
( Ca0−CA )
x=
Ca 0
−r 1 A=k 1 CA
−r 2 A=k 2 CB
Mole Balance

Fa 0−Fa
V=
−ra
Rate Law

−rA=k 1 Ca
Concentration

Ca 0 vo−Ca vo=V (−rA )

Ca (1+tK 1 )=Ca 0
Ca0
CA=
1+tK
Mole Balance

Rate Law

−r 1 D=−r 1 A=K 1CA

Net Law

rD=r 1 D+r 2 D
rD=k 1CA−k 1 CD
Concentration

CD vo−Co vo=V (−rD )

−Co vo=−vrD
tk 1 CA
CD=
1+ tK 2
tK 1Ca 0
CD=
(1+tk 2)(1+tk 1)
C

Rate Law

rU =−r 2 D=K 2CD

Concentration

CU vo−Co vo=V (−rU )

 −CU vo=−vrU
CU =t (k 2 CD)
tK 1Ca 0
CU =tk 2
(1+tk 2)(1+tk 1)
Conversion

Ca 0−Ca
X=
Ca0

X=
Ca 0− ( 1+tk
Ca 0
1)
Ca 0
tK 1
X=
1+tK 1
Selectivity

tk 1 Ca0 t 2k 1 k 2 Ca0
S D/U=( )/(( ))
( 1+tk 2 )( 1+tk 1 ) ( 1+tk 2 ) ( 1+ tk 1 )
D 1
S =
U tk 2
Yield

CD
Y D=
Ca0−CA
tK 1 Ca0
( 1+tk 2 )( 1+tk 1 )
Y D=
Cao
Ca 0−( )
1+tk 1
1
Y D=
1+tk 2
t=1.0 min
S D/ U=1/2
X =0.5
tk 1
X=
1+tk 1
( 1.0 ) k 1
0.5=
1+ ( 1.0 ) k 1
 k 1=1.0 min−1
D 1
S =
U tk 2
1 1
=
2 ( 1.0 ) k 2
k 2=2min−1

Computational

SOLUTION

Data

V =500 dm3
 Ca 0=1 .6 mol /dm 3
B desired
Elementary – Irreversible

rA=−k 1CA
rB=k 1 CA−k 2 CB
rC=k 2 CC
Mole Balance

−rA=K 1 Ca
−dCa
=−rA
dt
−dCa
=−k 1 CA
dt
Ca
=e−k 1T
Ca0
Mole Balance

−r B= (−dCB
dt )
−dCB
=k 2 CB−K 1CA
dt
dCB
+ K 2 CB=k 1 CA
dt
CB k1 −k1 T −k 2 T
= (e −e )
Ca0 k 2−k 1
Mole Balance

CC
Ca0
=1− ( )( )
CA
CA 0
−
CB
CA 0

=1+( ) −(
k 2−k 1 )
CC k1 −k2 T 21 −k 2T
e e
CA 0 k 2−k 1
Time

t=0
CB=0

CB=
k 1CA 0
( k1
k 2−k 1 k 2−k 1 )
e−k 2T − ( 21
k 2−k 1 )
e−k 2 T

Time max

dCB
dt
=0= (
k 1CA 0
k 2−k 1
∈)( )
k2
k1

∈( )
1 k2
timemax=
k 2−k 1 k 1

∈(
0.4 )
1 0.01
timemax=
0.01−0.4
timemax=9.45 hr
Selectivity

Cb =Ca

K1/K2 = Ca/CB = 0

S=1

Yield

Y = rb/ra = k1CA-K2CB/K1CA

Y = 1 – k2/1 cb/ca

Cb=cA

Y = 1-k2/k1

Y = 0.975