The ReaxFF reactive force-field: development, applications and future directions
By T. Senftle, Sungwook Hong, Mahbubul Islam, Sudhir B. Kylasa, Yuanxia Zheng, Y. Shin, C. Junkermeier, R. Engel-Herbert, Michael J. Janik, Hasan Metin Aktulga and 3 more. 2016
2,020 citations recorded by the source corpus.
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/a72f93e847cf263f2628ebef9dfc4967a4eab5af
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Atomic and Molecular Physics, and Optics
- David Geissbühler
- A. Kalinichev
- Alán Aspuru-Guzik
- Jonny Proppe
- Robert M. Wallace
- Mauricio Terrones
- Pascal Friederich
- Florian Hase
In Electrical and Electronic Engineering
- Alán Aspuru-Guzik
- Long-qing Chen
- Jonny Proppe
- Adri C. T. van Duin
- Robert M. Wallace
- Mauricio Terrones
- Pascal Friederich
- Florian Hase
In Materials Chemistry
- Florian Hase
- Adri C. T. van Duin
- Pascal Friederich
- Robert J. Flatt
- P. Bowen
- Jonny Proppe
- A. Kalinichev
- Alán Aspuru-Guzik
Citations in the corpus
- A roadmap for electronic grade 2D materials (2019, background): “[155] Senftle T P et al 2016 The ReaxFF reactive force-field:”
- cemff: A force field database for cementitious materials including validations, applications and opportunities (2017, background): “For more information about the methodology details, the applications, and the implementation and acceleration possibilities, we suggest the reader refers to some recent reviews [120,121].”