Hello everyone, I am running a reactive MD simulation using ReaxFF of: CaO+ H2O->Ca(OH)2
And Ca(OH)2 +CO2-> CaCO3+H2O for a civil engineering practice. Is it possible to recommend a force field for Ca(OH)2 and CaCO3 regarding this reactive context.
Thank you for your help.
You should search the published literature for suitable force field parameter sets.
You can also contact the group of Adri van Duin, which maintains a collection of ReaxFF parameter sets.
This is a current list of available ReaxFF force fields (together with journals references):
https://www.scm.com/doc/ReaxFF/Included_Forcefields.html
But you need a commercial license to use for non-academic purposes.