1, Software for Chemistry & Materials (SCM), Amsterdam, , Netherlands
Reactive molecular dynamics techniques such as ReaxFF afford insight at the atomistic level for complex chemical processes as well as for material properties which involve chemical bond breaking and formation. We will discuss recent developments in the ADF-ReaxFF software in the context of polymers.
A new bond boost method enables the atomistic simulation of cross-linking processes such as epoxy resin hardening at reasonable time scales. The cross-linking densities from these simulations are in good agreement with experiments.
Stress/strain properties and yield points can be obtained with ReaxFF while straining the system, including the underlying atomistic processes. Similarly, degradation rates and mechanisms under extreme conditions can be simulated with ReaxFF.
Finally we will discuss how the information from reactive MD runs, in particular the dynamic charges, may be used to refine our COSMO-RS thermodynamic predictions for solubilities and related properties.