Topics list – CHE 621A

Week 1: Introduction, equilibrium, Entropy and density of states.

Week 2: Density of states – continued; Molecular interactions – brief discussion of QM, Classical
approximation to obtain molecular interactions.

[[[Note on the flow till now: (i) In this treatment of thermodynamics, entropy is central; There are many
microstates possible for the same microstate i.e. for some fixed properties (we have only fixed E, V, N so far).
(ii) Entropy is related to the density of states via the Boltzmann equation. We briefly saw how to calculate the
density of states for a toy problem.
(iii) The density of states is essentially some sort of counting of the number of microstates. However, for each
microstate, finally we need to calculate the energy – this arises out of interactions between the atoms.
(iv) Thus, we need a measure of these interactions for a given microstate. Fundamentally, these can be
obtained by QM calculations by solving the Schrodinger’s equation.
(v) It’s not practical to solve by QM for problems involving many atoms, to get the time evolution for a
reasonable amount of time. Thus, we have a classical approximation to the interactions, which is used in all
molecular dynamics simulations (nowadays used by many researchers in Chemical and Mechanical
Engineering, Materials Science, Physics and Chemistry).]]]

Week 3: Ideal gas, Range of microscopic interactions (leading to properties being extensive), Microstate and
Macrostate.

Assignment 1: 2.2, 2.4, 2.6, 2.8, 2.9.

Assignment 2: 3.2, 3.4, 3.10, 3.11, 3.14