Thermal Transport in Polyethylene Reinforced with H/CH 3 /C 2 H 5 Functionalized Graphene: A Molecular Dynamics Study

Nava Zarkhah, Mostafa Baghani, Daniel George, Ali Rajabpour, Majid Baniassadi () and Mohammadreza Aghaei ()
Additional contact information
Nava Zarkhah: School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran P.O. Box 11155-4563, Iran
Mostafa Baghani: School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran P.O. Box 11155-4563, Iran
Daniel George: University of Strasbourg, ICube, CNRS, 2 Rue Boussingault, 67000 Strasbourg, France
Ali Rajabpour: Advanced Simulation and Computing Laboratory (ASCL), Mechanical Engineering Department, Imam Khomeini International University, Qazvin P.O. Box 341489-6818, Iran
Majid Baniassadi: School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran P.O. Box 11155-4563, Iran
Mohammadreza Aghaei: Department of Ocean Operations and Civil Engineering, Norwegian University of Science and Technology (NTNU), 6009 Alesund, Norway

Energies, 2025, vol. 18, issue 7, 1-18

Abstract: Effective thermal management in polymer-based materials remains a critical challenge due to their inherently low thermal conductivity, driving the need for advanced nanocomposites. This study develops non-equilibrium molecular dynamics (NEMD) simulations to investigate the thermal transport properties of polyethylene (PE) reinforced with graphene functionalized by hydrogen (H), methyl (CH 3 ), and ethyl (C 2 H 5 ) groups with volume fractions of 5–30%. The interfacial thermal conductance (ITC) between PE and graphene increases significantly with functionalization, reaching 2.50 × 10 8 W/m 2 K with 30% ethyl coverage, a 250% enhancement compared to 8.8 × 10 7 W/m 2 K for pristine graphene. The effective thermal conductivity of the PE/functionalized graphene composite peaks at 0.42 W/mK with 30% hydrogen coverage, a 17.4% improvement over the 0.36 W/mK of PE/pristine graphene, though still 6.5% below pure PE (0.45 W/mK). Analysis of the vibrational density of states reveals that ethyl groups maximize phonon coupling at the interface, explaining their superior ITC enhancement. These findings offer quantitative insights into optimizing polymer nanocomposites for thermal management applications, such as microelectronics and energy storage systems, where efficient heat dissipation is important.

Keywords: molecular dynamics; interfacial thermal conductance; nanocomposite; functionalization groups; graphene; polyethylene (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2025
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