Modeling lab

CH-315

2.4 Statistical Thermodynamics and Molecular Simulation: (bonus) chemical potential from a simulation

This page is part of the content downloaded from 2.4 Statistical Thermodynamics and Molecular Simulation: (bonus) chemical potential from a simulation on Wednesday, 25 December 2024, 15:27. Note that some content and any files larger than 50 MB are not downloaded.

Description

Part four is a “bonus” part in the previous set of lectures we discussed how to estimate the Henry coefficient for a material. The Henry coefficient is obtained from the excess chemical potential and in a simulation the excess chemical potential can be computed from insert “test” particles at random positions in the material. In this video we give the theory behind this. It is rather technical, but highly recommended for those that want to have some intuition for the chemical potential.