The ReaxFF reactive force-field: development, applications and future directions
| Autor: | Roman Engel-Herbert, Yun Kyung Shin, Thomas P. Senftle, Mahbubul Islam, Adri C. T. van Duin, Sudhir B. Kylasa, Toon Verstraelen, Chad E. Junkermeier, Michael J. Janik, Sungwook Hong, Hasan Metin Aktulga, Y. X. Zheng, Ananth Grama |
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| Rok vydání: | 2016 |
| Předmět: |
Chemistry
Interatomic potential 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Force field (chemistry) 0104 chemical sciences Computer Science Applications Formalism (philosophy of mathematics) Theoretical physics Physics and Astronomy Mechanics of Materials Modeling and Simulation Electronic level General Materials Science Statistical physics ReaxFF 0210 nano-technology |
| Zdroj: | NPJ COMPUTATIONAL MATERIALS |
| ISSN: | 2057-3960 |
| DOI: | 10.1038/npjcompumats.2015.11 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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