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Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach

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Forcefields for Atomistic-Scale Simulations: Materials and Applications

Part of the book series: Lecture Notes in Applied and Computational Mechanics ((LNACM,volume 99))

Abstract

In this chapter, the authors have emphasized the reinforcing potential of the 2D nanofiller such as graphene and hexagonal boron nitride nanosheet in the polymer matrix nanocomposites using a molecular dynamics approach. The effect of interfacial and non-interfacial factors including state of dispersion, interface functionalization, concentration, and morphology of nanofiller on mechanical and interfacial properties of the nanocomposites are discussed in this chapter. Structural defects (such as single vacancy, double vacancy, stone–wales, and grain boundaries) and chemical modification with different functional groups in the 2D nanofiller significantly affect the load transfer capability of the interface, tensile strength, young’s modulus, and failure strain of the nanocomposites. This chapter will help in understanding the underlying load transfer mechanism of the 2D nanofiller reinforced polyethylene nanocomposites.

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Authors and Affiliations

  1. Department of Mechanical and Industrial Engineering, Indian Institute of Technology Roorkee, Roorkee, 247667, India

    Ankur Chaurasia, Sandeep Kumar Singh & Avinash Parashar

Authors
  1. Ankur Chaurasia
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  2. Sandeep Kumar Singh
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  3. Avinash Parashar
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Corresponding author

Correspondence to Ankur Chaurasia .

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Editors and Affiliations

  1. Department of Mechanical Engineering, University of Petroleum & Energy Studies, Dehradun, India

    Akarsh Verma

  2. Department of Materials and Production Engineering, KMUTNB, Bangkok, Thailand

    Sanjay Mavinkere Rangappa

  3. Department of Mechanical Science and Bioengineering, Osaka University, Osaka, Japan

    Shigenobu Ogata

  4. Department of Materials and Production Engineering, KMUTNB, Bangkok, Thailand

    Suchart Siengchin

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Chaurasia, A., Singh, S.K., Parashar, A. (2022). Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach. In: Verma, A., Mavinkere Rangappa, S., Ogata, S., Siengchin, S. (eds) Forcefields for Atomistic-Scale Simulations: Materials and Applications. Lecture Notes in Applied and Computational Mechanics, vol 99. Springer, Singapore. https://doi.org/10.1007/978-981-19-3092-8_11

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