Modeling and simulations for 2D materials: a ReaxFF perspective

Nadire Nayir, Qian Mao, Tao Wang, Malgorzata Kowalik, Yuwei Zhang, Mengyi Wang, Swarit Dwivedi, Ga Un Jeong, Yun Kyung Shin, Adri Van Duin

Research output: Contribution to journalReview articlepeer-review

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Recent advancements in the field of two-dimensional (2D) materials have led to the discovery of a wide range of 2D materials with intriguing properties. Atomistic-scale simulation methods have played a key role in these discoveries. In this review, we provide an overview of the recent progress in ReaxFF force field developments and applications in modeling the following layered and nonlayered 2D materials: graphene, transition metal dichalcogenides, MXenes, hexagonal boron nitrides, groups III-, IV- and V-elemental materials, as well as the mixed dimensional van der Waals heterostructures. We further discuss knowledge gaps and challenges associated with synthesis and characterization of 2D materials. We close this review with an outlook addressing the challenges as well as plans regarding ReaxFF development and possible large-scale simulations, which should be helpful to guide experimental studies in a discovery of new materials and devices.

Original languageEnglish (US)
Article number032002
Journal2D Materials
Issue number3
StatePublished - Jul 2023

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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