MAPUA INSTITUTE OF TECHNOLOGY

School of Chemical Engineering and Chemistry

Computer Applications
CHE410P B13

Project in C++
General Chemistry 2

Anna Zarina T. Ladaga

Jean Leido
Ernst Edward Logronio
Grace Mamaran
Katrina Veia Manalang
Oscar Maranca

Engr. Elisa G. Eleazar

October 8, 2009
 Table of Contents

Review of Related Literature…………………………………………………………… 1

Thermochemistry…………………………………………………………………… 1
Chemical Kinetics………………………………………………………………….. 2
Chemical Equilibria………………………………………………………………… 4
Nuclear Chemistry…………………………………………………………………. 7
Program Description……………………………………………………………………. 10
Algorithm……………………………………………………………………………….. 10
User’s Manual…………………………………………………………………………... 12
 Review of Related Literature

THERMOCHEMISTRY

- Concerned with how we observe, measure, and predict energy changes for both physical and
chemical reactions.

Energy – is the capacity to do work or to transfer heat.

Two general types of energy:

1. Kinetic Energy – energy in motion.

2. Potential Energy – energy that a system possesses by virtue of its position or composition.

Types of Reactions:

1. Exothermic – reactions that release energy in the form of heat.

2. Endothermic – processes that absorb energy from its surroundings.

First Law of Thermodynamics:

The combined amount of matter and energy in the universe is constant.

Law of Conservation of Energy:

- another statement of the First Law of Thermodynamics

- Energy is neither created nor destroyed in chemical reactions and physical changes.

CALORIMETRY

We can determine the energy change associated with a chemical or physical process by using an
experimental technique called calorimetry. This technique is based on observing the temperature change
when a system absorbs or releases energy in the form of heat. The experiment is carried out in a device
called calorimeter, in which the temperature change of a known amount of substance (often water) of
known specific heat is measured. The temperature change is caused by the absorption or release of heat
by the chemical or physical process under study.

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Amount of heat released by reaction = amount of heat absorbed by calorimeter + amount of heat
absorbed by solution

q = mC∆T = mC(Tf – Ti)

where: q = heat released or absorbed, kJ

m = mass of water, kg

C = specific heat of water, kJ/kg·K

∆T = final temperature – initial temperature, K

The heat capacity of a calorimeter is determined by adding a known amount of heat and
measuring the rise in temperature of the calorimeter and of the solution it contains. This heat capacity of a
calorimeter is sometimes called its calorimeter constant. The amount of heat absorbed by a calorimeter is
sometimes expressed as the heat capacity of the calorimeter, in joules per degree.

CHEMICAL KINETICS

- The study of rates of chemical reactions, the factors that affect reaction rates and the
mechanisms (the series of steps) by which reactions occur.

The Rate of Reaction

Rate of reactions are usually expressed in units of moles per liter per unit time. If we know the
chemical equation for a reaction, its rate can be determined by following the change in concentration of
any product or reactant that can be detected quantitatively.

aA + bB → cC + dD

1 ∆ 1 ∆ 1 ∆ 1 ∆
         
∆ ∆ ∆ ∆

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Factors that Affect Reaction Rates:

1. Nature of the reactants

• Chemical identities of elements and compounds affect reaction rates.
• Solutions of a strong acid and a strong base react rapidly when they are mixed because
the interactions involve mainly electrostatic attractions between ions in solution.
• Reactions that involve the breaking of covalent bonds are usually slower.
2. Concentration of the reactants
• As the concentrations of reactants change at constant temperature, the rate of reaction
changes
• Rate-Law Expression – (often called simply the rate law) – describe how the rate of
reaction depends in concentrations
• The equation that relates concentration and time is the integrated rate equation.

Rate-Law Expression

aA → products

• First-Order: rate = k[A]

• Second-Order: rate = k[A]2
• Zero-Order: rate = k

Integrated Rate Equation

aA → products

• First-Order Reactions
o

• Second-Order Reactions
1 1
 

• Zero-Order Reactions

[A] = [A]o - akt

3. Temperature

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Arrhenius Equation:

- predicts that increasing temperature results in a faster reaction for the same Ea and
concentrations.

k = A exp-[Ea/RT]

where: A = a constant having the same units as the rate constant

R = universal gas constant

Ea = activation energy

T = temperature

4. The presence of a catalyst

Catalysts are substances that can be added to reacting systems to increase the rate of
reaction. They allow reactions to occur via alternative pathways that increase reaction
rates by lowering activation energies.

CHEMICAL EQUILIBRIUM

Chemical reactions that can occur in either direction are called reversible reactions. Most
reversible reaction does not undergo completion. That is, even when reactants are mixed in
stoichiometric quantities, they are not completely converted to products.

aA + bB ↔ cC + dD

The double arrow (↔) indicates that the reaction is reversible – that is, both the forward
and he reverse reactions occur simultaneously.

Chemical Equilibrium exists when two opposing reactions occur simultaneously at the same rate.

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The equilibrium constant

Suppose a reversible reaction occurs by a single elementary reaction step:

2A + B ↔ A2B

Rate of forward reaction: ratef = kf[A]2[B]

Rate of reverse reaction: rater = kr[A2B]

kf and kr are the specific rate constants.

At equilibrium:
Rate forward = rate backward
kf[A]2[B] = kr[A2B]

  where Kc is the equilibrium constant

Equilibrium constant, Kc, is defined as the product of the equilibrium concentrations (in
moles per liter) of the products, each raised to the power that corresponds to its coefficient in the
balanced equation, divided by the product of the equilibrium concentrations of reactants, each
raised to the power that corresponds to its coefficient in the balanced equation.

aA + bB ↔ cC + dD

The magnitude of Kc is a measure if the extent to which reaction occurs. For any balanced
chemical equation, the value of Kc
1. Is constant at a given temperature
2. Changes if the temperature changes
3. Does not depend on the initial concentrations

Ionic Equilibria: Acids and Bases

Water-soluble compounds may be classified as either electrolytes or nonelectrolytes.

Electrolytes are compounds that ionize (or dissociate into their constituent ions) to produce
aqueous solutions that conduct an electric current. Nonelectrolytes exist as molecules in aqueous
solution, and such solutions do not conduct an electric current.
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 Strong electrolytes are ionized or dissociated completely, or very nearly completely, in
dilute aqueous solutions. Strong electrolytes include strong acids, strong bases, and most soluble
salts.

Ionization Constant of a weak acid, Ka

where:
[H+] : concentration of H+ ions
[B-] : concentration of conjugate base ions
[HB] : concentration of undissociated acid molecules

Let x – concentration of H+ that dissociates from HB

Therefore, [HB] = C – x; where C is the initial concentration

The pH and pOH Scales

The pH and pOH scales provide a convenient way to express the acidity and basicity ofdilute
aqueous solutions.

pH = -log[H+]
pOH = -log[OH-]
pH + pOH = 14.00

General Condition:
Acidic pH < pOH
Neutral pH = pOH
Basic pH > pOH

Computation for pH with the acid solution

 

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Computation for pH with the base solution

 14.00

NUCLEAR CHEMISTRY

Nuclear reactions involve changes in the composition of nuclei. These extraordinary

processes are often accompanied by the releases of tremendous amounts of energy and by
transmutations of elements.

Nuclear Reaction Ordinary Chemical Reaction

1. Elements may be converted from one to
another.
2. Particles within the nucleus are involved.
3. Tremendous amounts of energy are released
or absorbed.
4. Rate of reaction is not influenced by external
factors.
1. No new elements can be produced.
2. Only the electron participates.
3. Relatively small amounts of energy are
released or absorbed.
4. Rate of reaction depends on factors such as
concentration, temperature, catalyst, and
pressure.

Nuclear Fission – the splitting of a heavy nucleus into lighter nuclei.

Nuclear Fusion – the combination of light nuclei to produce a heavier nucleus.

The Nucleus
• The nucleus is only a minute fraction of the total volume of an atom
• Extremely dense
• Nuclei of all elements have approximately the same density, 2.4x1014 g/cm3

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Common Types of Radioactive Emissions
Type Identity Mass (amu) Charge Velocity Penetration
Beta Electron 0.00055 1- ≤90% speed of Low to moderate,
light depending on
energy
Positron Positively 0.00055 1+ ≤90% speed of Low to moderate,
charged electron light depending on
energy
Alpha Helium nucleus 4.0026 2+ ≤10% speed of Low
light
Proton Proton, hydrogen 1.0073 1+ ≤10% speed of Low to moderate,
nucleus light depending on
energy
Neutron Neutron 1.0087 0 ≤10% speed of Very high
light
Gamma High-energy 0 0 Speed of light high
electromagnetic
radiation such as
X-rays

Decay Series

Many radionuclides cannot attain nuclear stability by only one nuclear reaction Instead,
they decay in a series of steps. For any particular decay step, the decaying nuclide is called the
parent nuclide, and the product nuclide is the daughter.

The Nuclide Symbol

where E is the chemical symbol for the element, Z is its atomic number, and A is its mass
number.

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In a nuclear reaction…

                                                          

Parent bombarding resulting daughter

where r and c are the number of nuclei present

For the resulting particle:

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 Program Description
The program enables the user to calculate specific quantities related to General Chemistry
2 in accordance with the course syllabus of Mapua Institute of Technology. The said course is
comprised of Thermochemistry, Chemical Kinetics, Chemical Equilibria and Nuclear Chemistry.

For Thermochemistry, program is able to calculate the heat of combustion given the
calorimetric data. In Chemical Kinetics, the user is able to calculate for the amount of remaining
reactant according to a chosen order of reaction. Chemical Equilibria deals with the calculation
of pH and pOH of a solution given the Ka or Kb of the solution. Nuclear Chemistry program
deals with the determination of the resulting particle after a nuclear reaction.

The program as a whole is comprised of the four topics. The user is able to choose which
topic should the calculation be made. In addition, the user is required to input the necessary data
involved in the programmed equations in order to solve the desired quantity.

Algorithm

1. Thermochemistry
• Ask the user to input the calorimetric data.
• First, the mass of water, in kg.
• Second, the specific heat of water, in kJ/kg•K.
• Third, the initial temperature of water, in Kelvin.
• Fourth, the final temperature of water, in Kelvin.
• These data will be passed by reference to the function calc_Hc.
• The heat of combustion will be computed using the formula mCΔT.
• The heat of combustion will be reported.

2. Chemical Kinetics
• Ask the user to input the initial amount of the reactant.
• Next, the coefficient of the reactant.
• Also, ask the user to input the specific rate constant.
• Likewise, the time.
• Let the user choose what the order of the desired reaction is.
• The program will be switched depending upon the order of the reaction.
• There are corresponding equations for each reaction order.
• The amount of the reactant remaining after time, t, will be reported.

3. Chemical Equilibria

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 • Ask the user to choose whether the desired solution is an acid or a base.
• The input will be stored and will be passed later.
• Ask the user to input the name of the solution.
• Next, the initial concentration of the solution.
• Next, the user should input the ionization constant; (Ka) for acid and (Kb) for base.
• If the solution is acidic, pH will be computed using the formula.
• If the solution is basic, the pH will be subtracted from 14, thus giving the pOH.
• pH or pOH will be reported.

4. Nuclear Chemistry:
• Ask the user enter the atomic number of the parent element.
• Likewise, its atomic weight.
• For the bombarding and daughter particles, there are six types of nuclei to choose from.
• The program will switch, giving the atomic number and atomic weight of the bombarding
and daughter particles.
• The atomic number and atomic weight of the resulting particle will be computed using
the stored formula in the program.
• The resulting particle will be reported, depending on the appropriate condition.

The function for Thermochemistry is done by Mr. Oscadel S. Maranca. The function for
Chemical Kinetics is done by Ms. Anna Zarina Ladaga. The function for Chemical
Equilibria is done by Ms. Katrina Veia Manalang. The function for Nuclear Chemistry is
done by Ms. Anna Zarina Ladaga and Ms. Grace L. Mamaran. The main function is done
by Mr. Ernst Logronio. For the documentation requirements, Ms. Jean Louise Leido did
the review of theories or principles, the program description, and the algorithm. Ms.
Grace L. Mamaran also helped at the alogorithm, specifically for the write-up about each
member’s contribution. For the user’s manual it is done by Ms. Grace L. Mamaran.

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 User’s Manual

This program solves problem in General Chemistry Part II. The topics are as follows:
Thermochemistry, Chemical Kinetics, Chemical Equilibria, and Nuclear Chemistry.

After the program is executed, follow these instructions:

I. Select the topic to be used.

II. For Thermochemistry, you must first input all the calorimetric data.
1. The mass of water in kilograms.
2. The specific heat of water in kilo Joules/ kilogram-Kelvin.
3. The initial temperature of water in Kelvin.
4. The final temperature of water in Kelvin.

II-a. Then the program will compute the heat of combustion.

II-b. An answer is displayed for the computed heat of combustion in kilo Joules.

III. For Chemical Kinetics, you must input the following data:
a. initial amount of the reactant
b. coefficient of the reactant
c. specific rate constant
d. time

III-a. Choose the desired order of reaction.

III-b. Then the program will calculate the amount of reactant remaining after a specific
amount of time according to the chosen order of reaction.

III-c. An answer is displayed for the amount of the reactant remaining after time t.

IV. For Chemical Equilibria,

IV-a. You will choose whether the desired solution is an acid or a base.
IV-b. You must enter the name of solution.
IV-c. Then input the following data: the initial concentration of the solution, the
ionization constant: Ka for acid and Kb for base.
IV-d. Then the program will compute the pH if the solution is acidic and pOH for basic
solution.
IV-e. An answer is displayed for pH or pOH.

V. For Nuclear Chemistry,

V-a. Enter first the atomic number of the parent element.

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 V-b. Then its atomic weight.
V-c. The program will switch, giving the atomic number and atomic weight of the
bombarding and daughter particles.
V-d. The atomic number and atomic weight of the resulting particle will be computed
using the stored formula in the program.
V-e. The resulting particle will be reported, depending on the appropriate condition.

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