A molecular dynamics simulation study to investigate the effect of C60 on thermo- mechanical and elastic properties of DGEBA/DETA nanocomposites


  • Dhritiman TALUKDAR Department of Mechanical Engineering, National Institute of Technology Silchar, Silchar-788010, Assam, India
  • Sudipta HALDER Department of Mechanical Engineering, National Institute of Technology Silchar, Silchar-788010, Assam, India.; Alabama Transportation Institute, The University of Alabama, Tuscaloosa, AL 35487, USA; Aerospace Engineering and Mechanics, Center for Advanced Vehicle Technologies, The University of Alabama, Tuscaloosa, AL 35487, USA
  • Subhankar DAS Department of Mechanical Engineering, National Institute of Technology Silchar, Silchar-788010, Assam, India.; Department of Mechanical Engineering, Siddharth Institute of Engineering and Technology, Puttur, India
  • M.S. GOYAT Department of Applied Science, School of Engineering, University of Petroleum & Energy Studies, Dehradun 248007, Uttarakhand, India
  • Abhishek Kumar MISHRA Department of Applied Science, School of Engineering, University of Petroleum & Energy Studies, Dehradun 248007, Uttarakhand, India




Fullerene, Molecular dynamics simulation, Epoxy composites, Thermomechanical properties, Mechanical properties


Molecular dynamics simulations were performed to investigate the effect of  fullerenes (C60) on the thermal and mechanical properties of a cross-linked epoxy system composed of epoxy resin DGEBA and curing agent DETA. Hence, a comparative investigation was performed on the thermal and mechanical properties of DGEBA/DETA reinforced with 2.3 wt% C60 and neat epoxy systems. Properties such as glass transition temperature (GTT), coefficients of thermal expansion (CTE), and elastic properties at different cross-linking densities. Simulation results indicated that the GTT of the epoxy increased by about 25 K due to the presence of C60. The effect of C60 on the CTE was very less, and at higher crosslinking densities, an increase in CTE before the glass transition was observed.   It was also observed that the effect of C60 on mechanical properties is dependent on the crosslinking density. The young’s modulus of the epoxy/C60 system at a high strain rate showed a drastic decrease as compared to the neat epoxy system at higher crosslinking densities. The highest value of young’s modulus of the epoxy/C60 system was observed at 65% crosslinking density.


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D. TALUKDAR, S. HALDER, S. DAS, M. GOYAT, and A. K. . MISHRA, “A molecular dynamics simulation study to investigate the effect of C60 on thermo- mechanical and elastic properties of DGEBA/DETA nanocomposites”, J Met Mater Miner, vol. 32, no. 3, pp. 32–42, Sep. 2022.



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