Task 1

Given:

2 A →B 2 A →B
T =298.15 K T =373.15 K
Raising T
Filled with pure
reactant A at
1-atm Pressure

Required:
Rate Equation in units of liter, mols and mins.
Solution:
1. Postulate a Rate Law

As the reactant is only A and the given data is in Pressure units, the rate equation is:

α
−r A =k P A

Where α is the order of reactant A, PA being the partial pressure of reactant A, and k
being the rate constant at 373.15 K

2. Reactor Type

The reaction occurs in a small reaction bomb vessel, which is similar ot a constant volume batch
reactor as there were no flow rates stated in the scenario.

3. Process Data in terms of CA

Solve for PA from total pressure

NT
=1+εX X =1
N¿
PT V o
NT TR PT
= =
N ¿ P¿ V o P ¿
TR
ε= yAδ
 PT
=1+ y A δ
P¿

y A= ( PT
P¿
−1
1
δ )
1 P¿ y A =P A
P¿ y A =( PT −P¿ )
δ
b −1
δ = −1=
a 2

1
PA =( PT −P¿ )
reacted
−1
2

1
PA =P AO−P A =P AO −( PT −P ¿ )
remaning reacted
−1
2
Solve for CA
PA
C A=
RT

4. Simplifications

Total Conversion, X = 1

5. Determination of Reaction Order

GMBE:
dNA
F AO−F A +∫ r A dV =
dt
 No Flow Rates
 Well Mixed

dNA
rAV =
dt
 Constant Volume

NA NA
d d =d C A
V V
r A=
dt
dCA
r A=
dt
Incorporate Rate Law

α d CA
−k C A=
dt
−d C A
k C αA=
dt
 α
ln ⁡(k C A )=ln ( −d C A
dt )
ln ( k )+ α ln ⁡(C A )=ln ( −ddtC )
A

Plot ln ( C A ) ∧ln ( −ddtC )A

Tables:

t (in mins) π (in atm) PA (atm) CA (mol) dCA/dt -dCA/dt  ln(-dCA/dt) lnCA
0 1.252 1.252 0.040892 -0.00385 0.0038541 -5.5586247 -3.19681
1 1.14 1.028 0.033576 -0.00346 0.0034621 -5.6658702 -3.39394
2 1.04 0.828 0.027044 -0.00258 0.0025803 -5.9598614 -3.6103
3 0.982 0.712 0.023255 -0.00163 0.0016331 -6.4172863 -3.76123
4 0.94 0.628 0.020512 -0.00126 0.0012575 -6.6786511 -3.88677
5 0.905 0.558 0.018225 -0.00114 0.0011432 -6.7739612 -4.00495
6 0.87 0.488 0.015939 -0.0009 0.0008982 -7.0151233 -4.13899
7 0.85 0.448 0.014632 -0.00062 0.0006206 -7.3848703 -4.22452
8 0.832 0.412 0.013457 -0.00057 0.0005716 -7.4671084 -4.30829
9 0.815 0.378 0.012346 -0.00052 0.0005226 -7.5567206 -4.39442
10 0.8 0.348 0.011366 -0.00033 0.0003321 -8.0101949 -4.47711
15 0.754 0.256 0.008361 -0.00024 0.0002352 -8.3552283 -4.78413
20 0.728 0.204 0.006663 -0.0001 0.0001045 -9.1661585 -5.01119

Finite Difference Formula:

at t=0,
d C A −3 C AO + 4 C A 1−C A 2 −3 ( 0.040892 )+ 4 ( 0.033576 ) −(0.027044)
= = =−0.00385
dt 2 Δt 2(2)
at 0<t<10,
dCA 1
= ( C −C Ai−1 )
dt 2 Δ t Ai +1
At t=10,
d C A 3 C A 20−4 C A 15 +C A 10 3(0.006663)−4 (0.008361)+(0.011366)
= = =−0.0001
dt 2 Δt 2(10)
Figures:
 ln(-dPA/dt) v.s. ln(-PA)
0
-5.5 -5 -4.5 -4 -3.5 -3
-1
-2
-3
-4
-5
f(x) = 2.00616221808239 x + 1.13103066549484 -6
R² = 0.98094680808096
-7
-8
-9
-10

Equation:

y=2.0062 x +1.131
α =2
b=ln ⁡(k )
1.131=ln ( k )
L
k =3.099
min mol
Thus, the reaction equation is
L 2
−r A =3.099 C
min mol A
Task 2

Given:
CAO = 5.5 M
CBO = 5.5 M
Required:
Rate Equation for the Reaction
Solution:
1. Postulate a Rate Law
 As the reactants are A and B, the rate equation is:

α β
−r A =k C A C B

Where α and β and is the order of reactants A and B, and k being the rate constant.

2. Reactor Type

The reaction occurs in a constant volume batch reactor as there were no flow rates stated in the
scenario.

3. Process Data in terms of CA

Reactant A will be our Limiting Reactant

Every 1 mole of product produced, a half of mole of A is reacted

4. Simplifications

As CA and CB are equimolar

α β
−r A =k C A C B
α+ β
−r A =k C A

−r A =k C γA
Test if γ =2, or 2-single-order reactants

5. Deterine the Reaction Order and Constant

At t = ∞ , product concentration is 5.80

From Stoichiometry, at complete conversion,
2C
5.5 M A X =11.0 M C
1A
This could mean that at t = ∞ , reaction at equilibrium.

From Levenspeil Eq(3.56),

ln
( X A −( 2 X A −1 ) X A
e

XA −XAe
e

) (
=2k 1
1
XA
−1 C AO t
e
)
C AO −C A
X A=
CA

Plotln
( X A −( 2 X A −1 ) X A
e

XA −XA
e
e

) ( v.s. 2
1
XAe
)
−1 C AO t

Table:

T (mins) CC (M) CA (M) XA y x

 0 0 5.5 0 0 0
41 1.18 4.91 0.107273 0.216304 202.1724
48 1.38 4.81 0.125455 0.258655 473.3793
55 1.63 4.685 0.148182 0.314494 542.4138
75 2.24 4.38 0.203636 0.466806 739.6552
96 2.75 4.125 0.25 0.616514 946.7586
127 3.31 3.845 0.300909 0.813952 1252.483
146 3.76 3.62 0.341818 1.008907 1439.862
162 3.81 3.595 0.346364 1.033235 1597.655
180 4.11 3.445 0.373636 1.193711 1775.172
194 4.31 3.345 0.391818 1.317705 1913.241
212 4.45 3.275 0.404545 1.415003 2090.759
267 4.86 3.07 0.441818 1.772951 2633.172
318 5.15 2.925 0.468182 2.138996 3136.138
368 5.32 2.84 0.483636 2.440501 3629.241
379 5.35 2.825 0.486364 2.504742 3737.724
410 5.42 2.79 0.492727 2.673125 4043.448
EQ 5.8 2.6 0.527273

Figure:

f(x) = 0.000672405670729358 x − 0.00527253526499627

2.5 R² = 0.998169769134563

1.5

0.5

0
0 500 1000 1500 2000 2500 3000 3500 4000 4500

Equation:
y=0.0007 x −0.0053
L
k =0.0007
mol min
Thus, the rate law before equilibrium is
L
−r A =0.0007 C C
mol min A B
GMBE:
dNA
F AO−F A +∫ r A dV =
dt
 No Flow Rates
 Well Mixed

dNA
rAV =
dt
 Constant Volume

NA NA
d d =d C A
V V
r A=
dt
dCA
r A=
dt
Incorporate Rate Law

γ d CA
−k C A=
dt
 γ −d C A
k C A=
dt

γ
ln ⁡(k C A )=ln ( −d C A
dt )
ln ( k )+ γ ln ⁡(C A )=ln ( −ddtC )
A

Using Polynomial Method

Plot C