ReaxFF reactive force field and its applications

Event: ReaxFF reactive force field and its applications
Date/Time: 2021-07-08T13:00:00Z2021-07-08T14:00:00Z

Location: Online
Description: Organised by UCL Mechanical Engineering’s Energy and Environment Research Division, and featuring guest speaker Prof Adri van Duin from Penn State University, this presentation will explore how the ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale.

ReaxFF combines concepts of bond-order based potentials with a polarizable charge distribution. Since its initial development for hydrocarbons in 2001, this concept has been found to be transferable to applications to elements all across the periodic table, including all first-row elements, metals, ceramics and ionic materials. For all these elements and associated materials, ReaxFF can accurately reproduce quantum mechanics-based structures, reaction energies and reaction barriers, enabling the method to predict reaction kinetics in complicated, multi-material environments at a relatively modest computational expense.

Please note, this is a public webinar aimed at an academic audience.
Link: Webinar | The ReaxFF reactive force field and its applications | UCL Engineering - UCL – University College London