General Uses of Molecular Simulation 1.
Abstract models include only the most important qualitative aspects
- Examples
Hard spheres Lattice models Point dipoles, quadrupoles
- Lessons
Attraction is needed to condense, but not to freeze
Molecular diffusion is coupled to molecular convection
No analytic equation of state can describe the critical region
Volume fraction takes the role of mole fraction in describing macromolecular systems
Quadrupole moments raise the triple point relative to the critical point
In these applications, molecular simulation is a tool to guide theory