|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Applications of the ReaxFF Force Field for Identifying Reactive Properties for Complex Materials and Interfaces
||Adri van Duin, Chowdhury Ashraf, Abhishek Jain, Alireza Ostadhossein, Mahbub Islam, Yuan Xuan, Oleg Borodin
|On-Site Speaker (Planned)
||Adri van Duin
The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution. Since it initial development for hydrocarbons in 2001, we have found that this concept is transferable to applications to elements all across the periodic table, including all first row elements, metals, ceramics and ionic materials.
This presentation will describe the current concepts of the ReaxFF method, the current status of the various ReaxFF codes, including parallel implementations. Also, we will present and overview of recent applications to a range of materials of increasing complexity. In particular, we will highlight recent ReaxFF updates for combustion chemistry and its connection to continuum simulations and introduct ion of an explicit electron/hole concept into ReaxFF (e-ReaxFF) which provides improved accuracy for battery interfaces.
||Planned: A print-only volume