This problem is suitable for an undergraduate level course.
Run the simulation at 0 K and 273.16 K for the case of one chain per unit cell (follow steps of examples #1 and #2). For both temperatures, compare the
- equilibrium SAM structure, e.g., tilt and energy (before lowering the wall),
- stress-strain relationship (you need to first convert the wall position into strain), and
- magnitudes of Young’s modulus and toughness.