## Discovering the gas laws in a simulated laboratory

General Chemistry                                                                                    Fall 2013

Discovering the gas laws in a simulated laboratory

We’ll use a simulation environment called Molecular Workbench (MW). In a recent publication the authors described MW:

MW is a tool for designing and conducting computational experiments with atoms and molecules, based on molecular dynamics and quantum dynamics simulation methods that originate from molecular modeling research. These computational methods approximate the fundamental laws in the world of atoms and molecules, and so MW’s computational engines create dynamic visualizations of atomic motions and electron waves. The molecular dynamics engine uses classical mechanics to predict the motion of atoms according to the forces computed from potential energy functions that model interatomic interactions (Xie et al., 2011).