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Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields

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2D Metal Carbides and Nitrides (MXenes)

Abstract

In this chapter, we summarized molecular dynamics (MD) simulation methods with ab initio, reactive, and non-reactive empirical force fields. We reviewed various MXene applications such as energy storage, adsorption, intercalation, catalysis, exfoliation, and photocatalytic water splitting which have been investigated with MD simulations. Non-reactive MD simulations provide high computational efficiency in simulations of large-scale systems and slow dynamics of electrode charging. Reactive force fields can accurately describe chemistry of the MXene systems to provide insights to the ion intercalation and water diffusion in MXene sheets as well as measuring the friction coefficient of these structures. Ab initio MD method is often used to predict the final structure and various properties of the system and confirm the stability of the structure. We briefly presented essential work in the literature to provide an insight on how MD simulations are incorporated in efforts to investigate MXenes.

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Author notes

  1. Roghayyeh Lotfi and Dundar E. Yilmaz contributed equally with all other contributors.

Authors and Affiliations

  1. Department of Mechanical Engineering, The Pennsylvania State University, University Park, PA, USA

    Roghayyeh Lotfi, Dundar E. Yilmaz & Adri van Duin

  2. University of Tennessee, Knoxville, TN, USA

    Lukas Vlcek

Authors
  1. Roghayyeh Lotfi
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  2. Dundar E. Yilmaz
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  3. Lukas Vlcek
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  4. Adri van Duin
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Corresponding author

Correspondence to Adri van Duin .

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Editors and Affiliations

  1. Department of Mechanical and Energy Engineering, Purdue School of Engineering and Technology, Indiana University-Purdue University, Indianapolis (IUPUI), Indianapolis, IN, USA

    Babak Anasori

  2. Department of Materials Science and Engineering and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA, USA

    Yury Gogotsi

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Lotfi, R., Yilmaz, D.E., Vlcek, L., van Duin, A. (2019). Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields. In: Anasori, B., Gogotsi, Y. (eds) 2D Metal Carbides and Nitrides (MXenes). Springer, Cham. https://doi.org/10.1007/978-3-030-19026-2_9

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