VIETNAM NATIONAL UNIVERSITY

HO CHI MINH UNIVERSITY OF TECHNOLOGY

FACULTY OF CHEMICAL ENGINEERING

PHYSICAL CHEMISTRY 2
ASSIGNMENT
Lecturer:
Assoc. Prof. Nguyen Quang Long
Group information
Class: CC01
Group: 07
Completion Day: April 28th, 2023
1. Thai Khanh Vy, Student ID: 2153116
2. Nguyen Trong Nhan, Student ID: 2152726
3. Tat Phung Nhi, Student ID: 2153660
4. Le Pham Quynh Nhu, Student ID: 2153668
5. Huỳnh Gia Linh, Student ID: 2153522
 PHYSICAL CHEMISTRY 2

CONTENTS
A. QUESTIONS ...................................................................................................................................................................... 2
1. Question 1 .......................................................................................................................................................................... 2
1.1. Content ........................................................................................................................................................................ 2
1.2. Solution ....................................................................................................................................................................... 2
2. Question 2 .......................................................................................................................................................................... 4
2.1. Content ........................................................................................................................................................................ 4
2.2. Solution ....................................................................................................................................................................... 4
3. Question 3 .......................................................................................................................................................................... 6
3.1. Content ........................................................................................................................................................................ 6
3.2. Solution ....................................................................................................................................................................... 7
2. CONCLUSION ................................................................................................................................................................... 9
3. TEAM WORK ACTIVITY ............................................................................................................................................... 10
4. REFERENCES ................................................................................................................................................................ 10

A. QUESTIONS
1. Question 1
1.1. Content
Using the following data of the adsorption of N2 on solid X at −196°C,
in which: x = P/P0 : relative pressure, V: volume adsorbed cc(STP)/g:
- Plot the adsorption isotherm
- Calculate the specific surface area of the solid X
- Comment on the SSA of solid X (in comparison to other common adsorbents)

X = P/P0 V (cc (STP)/g)

0.138 138.4
0.169 140.4
0.189 141.5
0.198 142.1
0.228 143.9
1.2. Solution
• Plot the adsorption isotherm
Using the Brunauer – Emmett – Teller Isotherm equation

Page | 2
 PHYSICAL CHEMISTRY 2
P/P0 1 C−1
= + (P/P0 )
V(1 − P/P0 ) Vm C Vm C
And applying linear regression method in Excel, we obtain the equation as
x = P/P0
P/P
0
y = V(1−P/P
0)
y = ax + b where 1 → a = 9.9413935 × 10−3 ; b = −2.247992 × 10−4 ; R2 = 0.9992363345
a=V
mC
C−1
{ b=V
mC

V = 102.9167185 (mL)
→ { m
C = −43.22343807
• The specific surface area of solid X
Vm = 102.9167185 (mL)
N = 6.02214 × 1023
̅̅̅ v ×N×A A = 0.43 (nm2 ) = 0.43 × 10−18 (m2 )
S0 = mV×m where 1
nRT ×0.082×273
V= = 28 = 22.386(L) = 22386(mL)
P 1
{ m = 1 (g)
m2
→ ̅̅̅
S0 = 1 190.498344 ( )
g
Comment: Mostly, adsorbents sold in the market have relatively high SSA. The SSA of this solid X is
m2
higher than most common adsorbents such as Secco’s Activated clay (700 − 800 ), Tschem’s
g

m2
Desiccant Silica gel, and is equivalent to activated carbon adsorbents (500 − 1200 ) e.g. GCR's
g

m2
Granular coconut shell activated carbon (1200 ).
g

Page | 3
 PHYSICAL CHEMISTRY 2
2. Question 2
2.1. Content

Search data from the Internet for the above battery and:
- Describe the composition of the battery
- Write half-reaction at the negative electrode of a cell in the battery
- Write half-reaction at the positive electrode of a cell in the battery
- Calculate the standard emf of a cell in the battery
- What can be the reason for the battery combustion?
2.2. Solution
The given battery is ANSMANN Li-Ion battery 18650 3400 mAh with Micro-USB charging socket. At
the heart of the advanced electric vehicles (EVs) is the Li-ion battery which provides the required energy
storage. Many different kinds of batteries exist, a Ragone plot of some of the common battery
technologies is shown below

Each of the batteries shown in the figure above has its own unique advantages and disadvantages,
though recent innovations in Li-ion batteries have propelled them to become the market leader for use in
most handheld and portable electronics as well as EVs. According to the MSDS published by the
manufacturer, some information obtained about the composition of Ansmann Lithium-Ion Batteries (single
cells & multi-cell battery packs) is listed below

Page | 4
 PHYSICAL CHEMISTRY 2
• Composition
- Positive electrode (Cathode):
+ Aluminum (Al) (2% − 10%) as the current collector
+ Metal oxide compounds (20% − 50%) e.g., Li − Ni, Li − Mn, Li − Co, Li − FePo: Lithium in its pure
form is a very reactive metal so it is highly unstable and can easily form ions. Therefore, Lithium oxide –
a quite stable compound – is used to separate lithium ions and produces electricity from the electron flow.
- Negative electrode (Anode):
+ Copper (Cu) (2% − 11%) as the current collector
+ Carbon (C) (Graphite) (10% − 30%): Graphite has layered structures. These layers are loosely
bonded so that the separated Lithium ions can easily be stored there (acts as a storage medium of lithium
ions)
- Electrolytes (mixture of Lithium salts and organic solvent): acts as a guard which allows only Lithium
ions through (electrons are not allowed)
+ Organic solvent electrolytes (10% − 20% ) such as Ethyl − Acetate (EA), Ethylene Carbonate (EC),
Dimethyl Carbonate (DMC), Ethyl Methyl Carb (EMC), Diethylcarbonate (DEC), with dissolved Lithium −
Hexa − Fluoro Phosphate LiPF6 (1% − 3%)
+ Polymer electrolytes: Composite electrolytes based on matrices that have been developed having gel-
like property (low molecular weight) such as Polyvinylidene Fluoride (PVDF) (< 5%),
Styrene Butadiene Rubber (SBR) (< 5%) or solid (high polymer molecular weight) property for Li-ion cell
applications.
- Solid Electrolytes Interphase: A “magical” phenomenon accidentally discovered occurs in which the
Solid Electrolytes Interphase (SEI) allows Li transport while blocking further electrolyte decomposition.
This nanometer scale SEI film is of paramount importance to the performance of the battery. The process
of forming SEI consumes 5% of the Lithium, the remaining 95% contributes to the main working of the
battery
- Separator sheet: an insulating layer is placed between the electrodes. Permeable for the Lithium
ions
- Stainless steel
• Half reactions: Lithium cobalt oxide batteries (Lithium cobaltate, Lithium-ion cobalt batteries),
are made from lithium carbonate and cobalt. With high specific energy, these batteries are commonly
used in cell phones, laptops, and electronic cameras. Lithium ions move from the anode to the cathode
during discharge, with the flow reversing when the battery is charged. They have a cobalt oxide cathode
and a graphite carbon anode.

Page | 5
 PHYSICAL CHEMISTRY 2

- Half-reaction at the negative electrode of a cell in the battery:

LiC6 (s) → C6 (s) + Li+ (aq) + e− E 0 = −2.9V
- Half-reaction at the positive electrode of a cell in the battery:
CoO2 (s) + Li+ (aq) + e− → LiCoO2 (s) E 0 = 1.2V
→ Overall cell reaction (left to right = discharging, right to left = charging):
LiC6 + CoO2 ⇄ C6 + LiCoO2
• Electromotive force (emf):
0
Emf of the cell = Ecell = E+0 − E−0 = 1.2 − (−2.9) = 4.1V
• Reasons for the battery combustion:
The combustion enthalpy of the electrolyte essentially lies in the solvent part, as the salt is generally
purely inorganic and virtually incombustible. The mobility of Lithium ions between the two electrodes
releases heat to the environment. If the internal temperature of the cell rises due to some abnormal
condition e.g., overcharging, the ratio of O/C with the oxygen released from the Cathode’s components,
the liquid electrolyte will dry up and there will be a short circuit between the electrodes. To avoid such
circumstances, the insulating layers are added.
3. Question 3
3.1. Content
Your company has two liquid streams available containing solutes that are not profitably marketable at
the present time. One stream contains an aqueous solution of A. The second stream contains an aqueous
solution of species B. Species A can react either with species B or with itself according to the following
stoichiometric equations and rate expressions:
A + B → V (valued product) rv = k1 CA CB
k2 C2A
2A → W (undesired product) rw = 1
1+k3 C2V

Page | 6
 PHYSICAL CHEMISTRY 2
(a) At a specific temperature (T): 𝐤 𝟏 = 𝟎. 𝟏 (𝐌−𝟏 𝐦𝐢𝐧−𝟏 ), 𝐤 𝟐 = 𝟎. 𝟎𝟏(𝐌−𝟏 𝐦𝐢𝐧−𝟏 ), 𝐤 𝟑 = 𝟎. 𝟐(𝐌−𝟎.𝟓 ). When
an 𝟖𝐋 aqueous solution containing 𝟏𝐌 of 𝐀 mixed quickly with a 𝟐𝐋 aqueous solution containing 𝟏𝐌 of
𝐁:
- Plot the [𝐕] as a function of reaction time (up to 90% A reacted)
- Plot the [𝐀]as a function of reaction time (up to 90% A reacted)
(b) You have two beakers containing samples of the two streams and desire to carry out a small-scale
laboratory experiment in which you maximize the formation of species V. In what manner should you
carry out this experiment; that is, in what order and at what rate would you add each beaker of the
reactants to an empty container?
(c) If the activation energies for the rate constants k1 , k 2 , and k 3 are 𝟔𝟎, 𝟒𝟎, and 𝟓𝟎 kJ/mol, respectively,
what additional statements can you make regarding the operating temperature recommended for
maximizing production of species V?
3.2. Solution
(a) A numerical method such as the Euler method can be used to plot [A] and [V] as a function of time.
This method involves calculating [A], [B], [V], [W] at small time intervals dt and updating them based on
the rates of the two reactions. Here's a Python code snippet that implements the Euler method to plot [A]
and [V] as a function of time (Notice: install matplotlib library by typing “pip install matplotlib” before
running the code in python):
/Code begins/
import numpy as np
import matplotlib.pyplot as plt
# Constants
k1 = 0.1 # M^-1 min^-1
k2 = 0.01 # M^-1 min^-1
k3 = 0.2 # M^-0.5
CA0 = 1 # M
CB0 = 1 # M
V0 = 0 # M
W0 = 0 # M
t_end = 1000 # min
# Time step
dt = 0.001 # min
# Arrays to store concentrations and time

Page | 7
 PHYSICAL CHEMISTRY 2
t = np.arange(0, t_end, dt)
CA = np.zeros_like(t)
CB = np.zeros_like(t)
CV = np.zeros_like(t)
CW = np.zeros_like(t)
# Initial concentrations
CA[0] = CA0
CB[0] = CB0
CV[0] = V0
CW[0] = W0
# Euler method
for i in range(1, len(t)):
# Calculate rates
rV = k1 * CA[i - 1] * CB[i - 1]
rW = k2 * CA[i - 1] ** 2 / (1 + k3 * CV[i - 1] ** 0.5)
# Update concentrations
CA[i] = CA[i - 1] - rV * dt - 2 * rW * dt
CB[i] = CB[i - 1] - rV * dt
CV[i] = CV[i - 1] + rV * dt
CW[i] = CW[i - 1] + 2 * rW * dt
# Check if 90% of A has reacted
if CA[i] <= 0.1*CA0:
break
# Plot concentrations vs. time
plt.plot(t[:i], CV[:i], label='V')
plt.plot(t[:i], CA[:i], label='A')
plt.xlabel('Time (min)')
plt.ylabel('Concentration (M)')
plt.legend()
plt.show()
/Code ends/

Page | 8
 PHYSICAL CHEMISTRY 2

(b) According to the given information

d[V]
rV = = k1 [A][B] (1)
dt rV d[V] k1 [B] 1 k1 [B] k1 [B]
d[W] k 2 [A]2 → = = (1 + k 3 [V]2 ) = + k √[V] (1)
rW = = (2) rW d[W] k 2 [A] k 2 [A] k 2 [A] 3
1
dt
{ 1 + k 3 [V]2
d[V]
For increasing the production of V and avoiding W, d[W] must be large → [B] ≫ [A]

→ Slow addition of A into B leads to a low concentration of A in comparison to that of B. As a result, B will
always excess A and the formation of V will be maximized.
(c) The effect of temperature on the rate constant
k
The activation energy associated with k1 is greater than that associated with k 2 , the ratio of k1 in equation
2

(1) will increase with increasing temperature. Similarly, the activation energy associated with k 3 is greater
k1
than that of k 2 , the ratio k 3 will also increase with increasing temperature. Hence, the operating
k2

temperature for maximizing the production of species V is recommended to be relatively high.

2. CONCLUSION
Thanks to this assignment, we have deeply understood the principle of how the energy existing in any
system works with the help of the knowledge about Electrochemistry, Surface phenomena and Kinetics
that we have approached in this course Physical chemistry 2. By the knowledge obtained after meeting
these problems, we believe that it would help us solve more complicated cases not only in the following
courses but in real life, too.
Page | 9
 PHYSICAL CHEMISTRY 2
3. TEAM WORK ACTIVITY

4. REFERENCES

[1] R. S. Treptow, "Lithium Batteries: A Practical Application of Chemical Principles," Journal of

chemical education, vol. 80, no. 9, 2003.
[2] C. Woodford, "EXPLAINTHATSTUFF!," 10 04 2022. [Online]. Available:
https://www.explainthatstuff.com/how-lithium-ion-batteries-work.html. [Accessed 28 04 2023].
[3] J. CHARLES G. HILL, "Selectivity and Optimization Considerations in the Design of Isothermal
Reactors," in An introduction to chemical engineering kinetics & reactor design, 2014, pp. 273-294.
[4] J. Shepard, "Battery power tips," 30 06 2021. [Online]. Available:
https://www.batterypowertips.com/difference-between-lithium-ion-lithium-polymer-batteries-faq/.
[Accessed 28 04 2023].
[5] "ANSMANN," 29 01 2021. [Online]. Available: https://docs.rs-
online.com/f434/A700000007401552.pdf. [Accessed 28 04 2023].

Page | 10