Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session G60: Emerging Trends in Molecular Dynamics Simulations and Machine Learning II
11:30 AM–2:18 PM,
Tuesday, March 7, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Subodh Tiwari; Thomas Linker, University of Southern California
Abstract: G60.00001 : Atomistic-scale simulations of realistic, complex, reactive materials: the ReaxFF method, its applications and recent developments
11:30 AM–12:06 PM
Presenter:
Adri C Van Duin
(Pennsylvania State University)
Author:
Adri C Van Duin
(Pennsylvania State University)
Since its initial development for hydrocarbons in 20011, 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 materials2. For all these elements and associated materials we have demonstrated that 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. At this moment, over 1000 publications including ReaxFF development of applications have appeared in open literature and the ReaxFF code – as implemented in LAMMPS, ADF, or in standalone-format – has been distributed around the world.
This presentation will describe the current concepts of the ReaxFF method, the current status of the various ReaxFF codes, including parallel implementations and acceleration methods. Also, we will present and overview of recent and developing applications to complex materials, with a focus on 2D-material defect chemistry, metal deposition and an expansion of ReaxFF for events in graphitic, metallic and polymer materials that require explicit electrons (e-ReaxFF)3.
References
[1] van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.
[2] Senftle, T., Hong, S., Islam, M., Kylasa, S.B., Zheng, Y., Shin, Y.K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H.M., Verstraelen, T., Grama, A.Y. and van Duin, A.C.T. (2016). Nature Computational Materials 2, 15011.
[3] Leven, I., Hao, H., Tan, S., Penrod, K.A., Akbarian, D., Hossain, M.J., Evangelisti, B., Islam, M., Koski, J., Moore, S., Aktulga, H.M., van Duin, A.C.T. and Head-Gordon, T. (2021) . Journal of Chemical Theory and Computation 17, 3237-3251.
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