ADDIS ABABA SCIENCE AND TECHNOLOGY UNIVERSITY

COLLEGE OF NATURAL APPLIED SCIENCES

DEPARTMENT OF INDUSTRIAL CHEMISTRY
Computer Applications for Industrial Chemists (InCh3115)
Chapter 3: Data Generation and Presentation

3.1. RMS, Average, and Most-Probable Velocity of Ideal Gas Molecules

Objective: To calculate and visualize the Root-Mean-Square (RMS), Average (AV), and
Most-Probable (MP) velocities of ideal gas molecules and study their variation with
temperature.

Theory

For an ideal gas, the velocities of gas molecules are defined by the Maxwell-Boltzmann
distribution. The characteristic velocities are given by:

3𝑅𝑇
𝑅𝑀𝑆 𝑉𝑒𝑙𝑜𝑐𝑖𝑡𝑦 (𝑣𝑟𝑚𝑠 ) = √ −−−−−−−−−−− (1)
𝑀

8𝑅𝑇
𝐴𝑣𝑒𝑟𝑎𝑔𝑒 𝑉𝑒𝑙𝑜𝑐𝑖𝑡𝑦 (𝑣𝑎𝑣𝑔 ) = √ −−−−−−−−−−− (2)
𝑀

2𝑅𝑇
𝑀𝑜𝑠𝑡𝑝𝑟𝑜𝑏𝑎𝑏𝑙𝑒 𝑉𝑒𝑙𝑜𝑐𝑖𝑡𝑦 (𝑣𝑚𝑝 ) = √ − − − − − − − − − − − − (3)
𝑀

Where; R = 8.314 J mol-1 K-1 and M is molar mass in kg/mol.

Practical Steps (Using Origin):

1. Select a gas (e.g., Oxygen M = 0.032 kg/mol).

2. Create a temperature column ranging from 100 K to 1000 K.
3. Calculate 𝑣𝑟𝑚𝑠 , 𝑣𝑎𝑣𝑔 , and 𝑣𝑚𝑝 for each temperature value.
4. Plot velocity vs temperature (three curves on one graph).
5. Observe and discuss the nature of variation.

Expected Observation: All three velocities increase with temperature. The order
remains: 𝑣𝑚𝑝 > 𝑣𝑚𝑝 > 𝑣𝑚𝑝 for any temperature.
3.2. Verification of Law of Corresponding States

Objective: To verify the law of corresponding states for two real gases using
experimental Pressure-Volume data.

Theory: The law of corresponding states is the principle that all real gases behave
similarly when they are at the same reduced pressure, reduced temperature, and reduced
volume. These reduced properties are a gas's actual pressure, temperature, and volume,
respectively, divided by its critical pressure (𝑃𝑐 ), critical temperature (𝑇𝑐 ), and critical
volume (𝑉𝑐 ). This law allows for the comparison of different gases on a universal scale by
eliminating material-specific constants.

𝑃
𝑅𝑒𝑑𝑢𝑐𝑒𝑑 𝑃𝑟𝑒𝑠𝑠𝑢𝑟𝑒 (𝑃𝑟 ) = −−−−−−−−−−− (4)
𝑃𝑐

𝑉
𝑅𝑒𝑑𝑢𝑐𝑒𝑑 𝑉𝑜𝑙𝑢𝑚𝑒 (𝑉𝑟 ) = −−−−−−−−−−− (5)
𝑉𝑐

𝑇
𝑅𝑒𝑑𝑢𝑐𝑒𝑑 𝑇𝑒𝑚𝑝𝑒𝑟𝑎𝑡𝑢𝑟𝑒 (𝑇𝑟 ) = −−−−−−−− (6)
𝑇𝑐

Where; Pc, Vc, and Tc are critical constants of the gas.

Practical Steps:

1. Acquire experimental P-V data for two gases (e.g., CO2 and N2) at the same
temperature range.
2. Note their critical constants from reference tables.
3. Convert all data into reduced form (Pr, Vr, Tr).
4. Plot Pr vs Vr for both gases on the same graph in Origin.
5. Compare the behavior – if law holds, the two curves should overlap.

Expected Observation: The reduced P-V curves should nearly coincide, showing
similarity in behavior after reduction.

3.3. Determination of Rate Constant and Half-life of a First-order Reaction

Objective: To determine the rate constant (k) and half-life (t½) of a first-order reaction
using experimental concentration vs time data.
Theory: For a first-order reaction A → Products, the rate law is given by:

[𝐴𝑜 ]
𝑙𝑛 = 𝑘𝑡 − − − − − − − − − − − (7)
[𝐴𝑡 ]

ln[𝐴𝑡 ] = −𝑘𝑡 + ln[𝐴𝑜 ] − − − − − − (8)

0.693
𝑡1⁄ = −−−−−−−−−−− (9)
2 𝑘
Practical Steps:

1. Collect experimental data of Concentration vs Time.

2. Plot ln[At] vs time in Origin.
3. Determine slope (k) from the plot (slope = –k).
4. Calculate the half-life using t½ = 0.693 / k.

Expected Observation: A linear plot confirms first-order kinetics.

3.4. Evaluation of Entropy using Simpson’s Rule

Objective: To evaluate the entropy of a metallic substance from experimental data of

molar specific heat (Cp) vs temperature (T) using Simpson’s Rule.

Theory: The entropy change can be expressed as:

𝐶
𝑆 = ∫( 𝑝⁄𝑇)𝑑𝑡 − − − − − − (10)
Simpson’s rule approximates this integral as:

ℎ 𝐶𝑝,𝑜 𝐶 𝐶 𝐶
𝑠≈ [( ⁄𝑇 ) + 4 ( 𝑝,1⁄𝑇 ) + 2 ( 𝑝,2⁄𝑇 ) + ⋯ + ( 𝑝,𝑛⁄𝑇 )] − − − − (11)
3 𝑜 1 2 𝑛

𝑇 −𝑇 𝐶
Where, ℎ = 𝑛𝑛 𝑜. Notice the weighting pattern for the 𝑝,𝑛⁄𝑇 values: the first and last
𝑛

have a coefficient of 1, odd indices have a coefficient of 4, and even indices have a
coefficient of 2.

Practical Steps: Enter Cp and T data into Origin. Apply Simpson’s rule numerically and
compare with literature entropy values.

Expected Observation: Entropy increases with temperature.

3.5. Solving Quadratic Equations for Equilibrium Constant

Objective: To solve equilibrium problems using quadratic equations and evaluate the
equilibrium constant (K).

Theory: For a reversible reaction aA ⇌ bB, the equilibrium constant is given by:

[𝑃𝑟𝑜𝑑𝑢𝑐𝑡𝑠]
𝐾 = [𝑟𝑒𝑎𝑐𝑡𝑎𝑛𝑡𝑠] − − − − − − − − − − − − − − − − − − (12)

The concentrations often lead to a quadratic equation in terms of x (extent of reaction).

Practical Steps:

To solve for an equilibrium constant using a quadratic equation, set up a RICE table
(Reaction, Initial, Change, Equilibrium) to express the concentrations of reactants and
products at equilibrium in terms of a single variable, 𝑥. Substitute these equilibrium
concentrations into the equilibrium constant expression, which will form a quadratic
equation:

𝑎𝑥 2 + 𝑏𝑥 + 𝑐 = 0. − − − − − − − − − − − − − − − − − − (13)

Solve for 𝑥 using the quadratic formula:

−𝑏±√𝑏 2 −4𝑐
𝑥= − − − − − − − − − − − − − − − − − − (14)
2𝑎

Choose the physically meaningful solution for 𝑥 , and then calculate the equilibrium
concentrations to find the value of the equilibrium constant.

Step 1: Set up a RICE table

Define the initial concentrations of all reactants and products. Use the balanced chemical
equation to determine the changes in concentration. Let 𝑥 be the change in concentration
of one species and express the changes for all other species in terms of 𝑥, based on their
stoichiometric coefficients. Write the equilibrium concentrations by adding the initial
concentrations and the corresponding changes.

Step 2: Write the equilibrium constant expression

Write the expression for the equilibrium constant 𝐾𝑐 by dividing the product of the
equilibrium concentrations of the products (each raised to the power of its stoichiometric
coefficient) by the product of the equilibrium concentrations of the reactants (each raised
to the power of its stoichiometric coefficient).

Step 3: Formulate and solve the quadratic equation

Substitute the equilibrium concentration expressions from the RICE table into the
equilibrium constant expression. This substitution will result in an equation with a single
variable, 𝑥.

Rearrange this equation into the standard quadratic form, 𝑎𝑥 2 + 𝑏𝑥 + 𝑐 = 0. Use the
−𝑏±√𝑏2 −4𝑐
quadratic formula to solve for x; 𝑥 = 2𝑎

Step 4: Determine the correct value for 𝒙

There will be two possible solutions for 𝑥. One solution will be physically impossible
(e.g., it results in negative concentrations). Choose the positive, physically meaningful
solution for 𝑥.

Step 5: Calculate the equilibrium concentrations and the equilibrium constant

Substitute the value of 𝑥 back into the equilibrium concentration expressions from the
RICE table. Use these calculated equilibrium concentrations to find the numerical value
of the equilibrium constant, 𝐾𝑐 .

Expected Observation: Only positive, physically meaningful roots represent real

equilibrium conditions.

3.6. PowerPoint Preparation

Objective: To prepare a PowerPoint presentation summarizing data analysis and findings

from practical steps in Chapter 3.
Instructions: Include title, objectives, theory, data tables, graphs, and conclusions. Each
student or group should prepare 5–7 slides summarizing their work. Use clear visuals and
proper chemical notation. Submit PowerPoint (.pptx) file for evaluation.

Conclusion

This chapter integrates computational tools for analyzing and interpreting physical
chemistry data. Students learn to use Origin, spreadsheets, and numerical methods to
connect theoretical models with experimental observations.