A molecular dynamics study on mechanical properties of polymer nanocomposites reinforced by two-dimensional nanosheets

ABSTRACT

Molecular dynamics (MD) simulations have been performed to determine the reinforcing role of two-dimensional (2D) nanosheets on Young’s and shear moduli of nanosheet-strengthened polylactic acid (PLA). Various volume fractions of nanosheets in addition to different kinds of nanosheets, that is, graphene (GR), silicon carbide nanosheet (SiCNS), and boron-nitride nanosheet (BNNS), are regarded as affecting parameters on the mechanical response. Uniaxial tensile and shear tests are conducted and related stress–strain diagrams are achieved to be used for exploring mechanical properties. It is found that the incorporation of 2D nanosheets into PLA has a noticeable impact on the mechanical behavior of the polymer. In a desired percentage of volume fraction (${\mathrm{v}}_{\mathrm{f}}$), GR and SiCNS have performed the greatest and least roles in augmenting the mechanical properties of PLA nanocomposites, respectively. Compared to those, the reinforcing effect of the BNNS comes in between. Also, the results show that there is a growing trend in longitudinal and transverse Young’s moduli (${\mathrm{E}}_{\mathrm{x}}$ and ${\mathrm{E}}_{\mathrm{y}}$) and the XY-plane shear modulus (${\mathrm{G}}_{\mathrm{xy}}$) of nanocomposites as the ${\mathrm{v}}_{\mathrm{f}}$ of nanosheets increases.

KEYWORDS:

• Polymer nanocomposites
• Graphene
• Silicon carbide nanosheet
• Mechanical properties
• Molecular dynamics simulation

Acknowledgements

We are grateful to all the people who helped us advance science so that we could do this research.

Disclosure statement

I hereby certify that, to the best of my knowledge, no aspect of my current personal or professional circumstance places me in the position of having a conflict of interest with this presentation. I hereby certify that, to the best of my knowledge, neither I (including any member of my immediate family) nor any individual or entity with whom or with which I have a significant working relationship have (has) received something of value from a commercial party related directly or indirectly to the subject of this presentation. The foregoing statements are true without exception.

Availability of data and material

The raw/processed data required to reproduce these findings cannot be shared at this time due to technical or time limitations.

Code availability

The code required to reproduce these findings cannot be shared at this time due to technical or time limitations.

Authors' contributions

Y.Keramati: Simulation and modeling, Software, Coding.

R. Ansari: Supervision, Conceptualisation, Writing- Reviewing and Editing.

S. Haghighi: Main idea, Methodology, Data analysis, Investigation, Writing- Original draft.

M. Eghbalian: Coding, Methodology, Software, Data analysis.

Additional information

Funding

Declaration of competing interest the authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.