Molecular Dynamics Simulation of the Mechanical/Thermal Performance of Polyethylene-Based Nanocomposites in the Presence of Cu plus Fe Binary, and Cu plus Fe plus Al Ternary Nanoparticles

A Sadrimofakham and MS Deljoo and R Sabetvand, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2025).

DOI: 10.1007/s11665-025-12414-9

The main idea behind nanocomposite is to use atomic units with lengths in the nanoscale range to introduce new structures with improved physical properties. In the current study, molecular dynamics (MD) technique was implemented to describe the mechanical and thermal properties of polyethylene-Cu + Fe and polyethylene-Cu + Fe + Al nanocomposites. For this purpose, universal force field (UFF) and embedded atom model (EAM) were used for atom scale modeling of pristine matrix and metallic nanoparticles, respectively. Computationally, to the mechanical description of modeled samples, various parameters such as atomic interaction, stress-strain output, ultimate strength, and Young's modulus were calculated. Also, the thermal conductivity of simulated samples was reported in the final step of our simulations. Results show that, by adding mixture metallic (Cu + Fe) nanoparticles with a 4% atomic ratio to pristine sample, Young's modulus of the compound converged to 534.75 MPa. In addition, the ultimate strength and thermal conductivity of nanocomposite converged to 58.98 MPa and 0.56 W/m K, respectively. By estimating these results, we conclude that adding mixture nanoparticles into polymeric matrix (such as polyethylene sample) can be regarded as a promising method for improving mechanical/thermal performance of them.

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