Currently, I am working on CO2 capture on Hydrotalcites as solid adsorbents. I want to run molecular simulations to analyse the behaviour of the material under different temperatures, pressures and CO2 concentrations.
In order to do so, I am working in ADF, with the ReaxFF method. Nevertheless, there are no force fields generated specially for this kind of material. That is why I am building one by comparing data from existing force fields and selecting the data from the most similar to my project. However, I am not sure this approach is the best. I have read the ReaxFF manual (https://www.scm.com/wp-content/uploads/ReaxFF_training.pdf) but could not make a lot of sense of it. The ReaxFF manual of van Duin (https://www.scm.com/wp-content/uploads/ReaxFF-users-manual-2002.pdf) explains better but fails to say how to manipulate the data.
Does anyone know how to develop a Force Field input file for ReaxFF?