4 March 2016 | Thomas P Senftle, Sungwook Hong, Md Mahbubul Islam, Sudhir B Kylasa, Yuanxia Zheng, Yun Kyung Shin, Chad Junkermeier, Roman Engel-Herbert, Michael J Janik, Hasan Metin Aktulga, Toon Verstraelen, Ananth Grama, Adri CT van Duin
The article provides an overview of the ReaxFF reactive force-field, a computational tool that bridges the gap between quantum mechanics (QM) and empirical interatomic potentials. ReaxFF is designed to describe both reactive and non-reactive interactions using a bond-order formalism, allowing for the simulation of dynamic processes over long timeframes and large scales. The method has been widely applied to various fields, including heterogeneous catalysis, atomic layer deposition, and the study of complex nanoscale phenomena. Key developments include the introduction of the aqueous branch for water-related processes and the integration of explicit electron descriptions for systems like rechargeable battery interfaces. Future directions focus on improving charge description methods, optimizing parameterization techniques, and enhancing implementations for modern architectures.The article provides an overview of the ReaxFF reactive force-field, a computational tool that bridges the gap between quantum mechanics (QM) and empirical interatomic potentials. ReaxFF is designed to describe both reactive and non-reactive interactions using a bond-order formalism, allowing for the simulation of dynamic processes over long timeframes and large scales. The method has been widely applied to various fields, including heterogeneous catalysis, atomic layer deposition, and the study of complex nanoscale phenomena. Key developments include the introduction of the aqueous branch for water-related processes and the integration of explicit electron descriptions for systems like rechargeable battery interfaces. Future directions focus on improving charge description methods, optimizing parameterization techniques, and enhancing implementations for modern architectures.