Suggested Curriculum for Physics - Thermodynamics

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Computational chemistry is a powerful tool for introducing, exploring, and applying concepts encountered throughout the chemistry curriculum.  The aim of these lessons is to provide students and/or instructors ways to interact with selected topics using the QuantumChemistry package exclusively within Maple with no need to collate multiple software packages!   Lessons are written to emphasize learning objectives rather than Maple coding.   However, in order to show students and instructors how the calculations are set up,  each lesson contains the Maple syntax and coding required to interact with the selected topic.  In some cases, questions are asked of the student with the answer provided as a subsection.   As such, each lesson can be used 'as-is' or modified as desired to be used by students in a classroom setting, laboratory setting, or as an out of class guided inquiry assignment.

The QuantumChemistry package can be used to calculate atomic and molecular electronic properties that can then be used to approximate thermodynamic functions by calculating translational, rotational, vibrational, and electronic partition functions.   Lessons 1 and 2 (Enthalpy and Entropy and Free Energy ) calculate thermodynamic functions such as internal energy, enthalpy, entropy, and Gibbs free energy for the combustion of carbon monoxide.  Lesson 3 (Statistical Thermodynamics) shows how internal energy, enthalpy, entropy, and Gibbs-free energy are calculated from an ideal gas diatomic using calculated electronic energies and a rigid rotor / harmonic oscillator approximation to rovibrational energies.  Lesson 4 (Thermodynamics of Combustion) uses the same ideas introduced in Lesson 3 to calculated the thermodynamics of reaction for the combustion of methane.  Lesson 5 (Maxwell-Boltzmann Distribution ) investigates the Maxwell-Boltzmann distribution of molecular speeds in ideal gases.  Lesson 6 (Boltzmann Distribution ) introduces the Boltzmann distribution for vibrational motion.  Lesson 7 (Heat Capacity) computes and compares heat capacities of ideal and real gases.

1. Enthalpy

This lesson calculates the enthalpy for the combustion of carbon monoxide.

2. Entropy and Free Energy

This lesson calculates the entropy and Gibbs free energy for the combustion of carbon monoxide. 

3. Statistical Thermodynamics

This lesson shows how internal energy, enthalpy, entropy, and Gibbs free energy are determined from calculated quantum electronic (Hartree-Fock or related method),  translational (particle in a box),  rotational (rigid rotor), vibrational (harmonic oscillator), diatomic molecule (ideal gas).

4. Thermodynamics of Combustion

This lesson uses the concepts introduced in Lesson 1 (Statistical Thermodynamics) to calculate the enthalpy, entropy, and Gibbs free energy of a combustion reaction.

5. Maxwell-Boltzmann Distribution

This lesson investigates the Maxwell-Boltzmann distribution of molecular speeds in ideal gases.

6. Boltzmann Distribution

This lesson introduces the Boltzmann distribution for vibrational motion.

7. Heat Capacity of Ideal and Real Gases

This lesson computes and compares heat capacities of ideal and real gases.