Site Dependent Atom Type ReaxFF for the Proton-Catalyzed Twin Polymerization

ReaxFF is an efficient member of reactive molecular dynamics approaches to model chemical reactions for different chemical environments. Here it is applied to the structure formation process of twin polymerization, a newly developed method to obtain nanostructured functional materials. To achieve this, a site dependent atom type (SDAT) generalization of the classical ReaxFF approach is presented, which employs more then one atom type per chemical element. The efficacy of this SDAT-ReaxFF approach is demonstrated for two different cases: a benzene–benzyl reaction as well as for the twin polymerization.