Parametrizing ReaxFF reactive force fields SCM’s expert Ole Carstensen demonstrates how to predict the mechanical properties of thermoset polymers from atomistic models. Mechanical properties of epoxide polymers ReaxFF has been used over the past decade in various studies of complicated reactive systems, including combustion chemistry, polymers, nanoparticles, biological systems, surface chemistry, and batteries. The ReaxFF module in the Amsterdam Modeling Suite also includes many advanced options, including (re)parametrization tools to refine force fields or build new ReaxFF parameter sets. Try for yourself! Study complex systems with reactive molecular dynamics We include over 80 ReaxFF force field files for many different combinations of elements. It can also deal with elements which are notoriously difficult for classical force field, such as transition metals. While traditional, harmonic force fields can not deal with bond breaking and bond formation, ReaxFF was designed to deal with chemically dynamic systems. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. With the specialized atomistic potential in the reactive force field (ReaxFF) you can model large-scale systems where chemical reactions are occurring. ReaxFF Reactive MD with GUI and analysis tools
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |