Externally funded project

Reactive force field parameterization for structural materials


Project Details
Project duration: 12/201512/2016


Abstract
Reactive force fields provide capabilities similar to density functional theory at the reduced computational cost comparable to that of a classical force field. A standardized approach for generation of training sets for ReaxFF, a reactive force field, will be developed within this project and made publicly available online. This includes generation of training sets for the incorporation of magnesium and carbon into a consistent training set for silicate clinker phases and their hydrates. This will serve as nucleus for a complete and consistent training set for cementitious materials, which we plan to continue further developing following our visits. Currently the generation of training sets for ReaxFF is lacking transparency. This makes it difficult for the scientific community to verify the strength of the force field and supervise addition of new elements to the existing parameter set. Furthermore, a complete and consistent training set for cementitious materials is missing, which causes a lack of understanding of the chemistry and physics of these materials at the atomic scale. Through this trans-Atlantic collaboration, we plan to bridge the gap in our understanding of the molecular processes involved in cement chemistry to design next-generation of sustainable construction materials starting from first principles.

Last updated on 2017-11-07 at 15:30