Modeling lab

In this video,  we discuss the practical details of how to carry out a simulation of the adsorption isotherm of CO₂ in a metal organic framework (MOF). We discuss what typically needs to be done before we can use the experimental crystal structure for a simulation. We also discuss the role of the force fields and what one can do if the known force fields fail to describe the experimental isotherms, as is the case for the adsorption of CO₂ in Mg-MOF-74.