Reactive Forcefield (ReaxFF): Application to Predict 2D Nanomaterials Synthesis

Rajesh Kumar

doi:10.1007/978-981-19-3092-8_10

Reactive Forcefield (ReaxFF): Application to Predict 2D Nanomaterials Synthesis

Rajesh Kumar

National Institute of Technology Hamirpur

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

2 Scopus citations

Abstract

The use of atomistic simulations for mechanical characterization and energetic stability has been in use for the last few decades. These simulations have been equally employed in conventional as well as advanced materials. Traditionally, the prevalent forcefields have not been much successful in predicting the synthesis and growth reactions for materials. However, recently developed ReaxFF, a quantum chemistry-based forcefield, has been successfully employed for predicting growth and synthesis reactions along with defect dynamics, with excellent success. These simulations have been particularly employed for nanomaterials such as graphene, h-BN, MoS₂, and WSe₂. This chapter discusses the origin, development and application of ReaxFF for the synthesis reactions of nanomaterials.

Original language	English
Title of host publication	Lecture Notes in Applied and Computational Mechanics
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	205-215
Number of pages	11
DOIs	https://doi.org/10.1007/978-981-19-3092-8_10
State	Published - 2022
Externally published	Yes

Publication series

Name	Lecture Notes in Applied and Computational Mechanics
Volume	99
ISSN (Print)	1613-7736
ISSN (Electronic)	1860-0816

Bibliographical note

Publisher Copyright:
© 2022, The Author(s), under exclusive license to Springer Nature Singapore Pte Ltd.

Keywords

Atomistic scale simulations
Bulk properties
Defect
Nanomaterials
ReaxFF

Access to Document

10.1007/978-981-19-3092-8_10

Cite this

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Reactive Forcefield (ReaxFF): Application to Predict 2D Nanomaterials Synthesis. / Kumar, Rajesh.
Lecture Notes in Applied and Computational Mechanics. Springer Science and Business Media Deutschland GmbH, 2022. p. 205-215 (Lecture Notes in Applied and Computational Mechanics; Vol. 99).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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Reactive Forcefield (ReaxFF): Application to Predict 2D Nanomaterials Synthesis

Abstract

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Bibliographical note

Keywords

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