Example Use of Molecular Simulation 1.
Ideal gas equation-of-state
- macroscopic model
P = rRT
- P = pressure (bar)
- r = molar density (moles/liter)
- R = gas constant (0.08314 bar-liter/mol-K)
- T = absolute temperature (K)
- molecular model
U(r) = 0
- no molecular interactions
- macroscopic model can be derived exactly from molecular model
deviation of ideal gas EOS with experiment indicates failing of molecular model
no need for simulation
nevertheless, instructive to consider its application