Calculation of Elastic Properties of PMMA/CNT Using Molecular Dynamics Simulations


A new method based on constant pressure Molecular Dynamics (MD) with the software package Material Studio (MS) was developed to calculate the elastic properties of Polymer/CNT composite, constructed by embedding a single wall (10, 10) CNT into amorphous polymer matrix; Poly (methyl methacrylate) (PMMA), using different volume fractions. To calculate the elastic moduli of the composite systems in axial and transverse direction, constant energy minimization method was used. Finally the results shows, that the use of CNTs, reinforcing with appropriate polymer matrix in longitudinal direction are strong. Then the results are compared with rule-of-mixtures.

  • Abstract
  • Key Words
  • 1 Introduction
  • 2. Simulation Methodology
  • 3. Computational Results
  • 4. Summaries
  • 5. Acknowledgements
  • References

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