General Uses of Molecular Simulation 2.
Realistic models include the greatest feasible detail to give quantitative predictions and explanations
- Features
Lennard-Jones forms
Multisite
Point charges, polarizable
Very specialized
- Applications
Biochemical systems (1 atm, 25ºC)
Processes inside of zeolites
Alkane critical properties with chain length
Fits of individual properties (e.g., density, liquid enthalpy) to experiment for a few systems
In these applications, molecular simulation has the potential to guide, and in some instances replace, experiment