Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study
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 properti...
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-03-01
|
| Series: | Energies |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1073/18/7/1647 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850184536603754496 |
|---|---|
| author | Nava Zarkhah Mostafa Baghani Daniel George Ali Rajabpour Majid Baniassadi Mohammadreza Aghaei |
| author_facet | Nava Zarkhah Mostafa Baghani Daniel George Ali Rajabpour Majid Baniassadi Mohammadreza Aghaei |
| author_sort | Nava Zarkhah |
| collection | DOAJ |
| description | 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<sub>3</sub>), and ethyl (C<sub>2</sub>H<sub>5</sub>) groups with volume fractions of 5–30%. The interfacial thermal conductance (ITC) between PE and graphene increases significantly with functionalization, reaching 2.50 × 10<sup>8</sup> W/m<sup>2</sup>K with 30% ethyl coverage, a 250% enhancement compared to 8.8 × 10<sup>7</sup> W/m<sup>2</sup>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. |
| format | Article |
| id | doaj-art-5a4826f740ca4c879244e831db526de0 |
| institution | OA Journals |
| issn | 1996-1073 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj-art-5a4826f740ca4c879244e831db526de02025-08-20T02:17:00ZengMDPI AGEnergies1996-10732025-03-01187164710.3390/en18071647Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics StudyNava Zarkhah0Mostafa Baghani1Daniel George2Ali Rajabpour3Majid Baniassadi4Mohammadreza Aghaei5School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran P.O. Box 11155-4563, IranSchool of Mechanical Engineering, College of Engineering, University of Tehran, Tehran P.O. Box 11155-4563, IranUniversity of Strasbourg, ICube, CNRS, 2 Rue Boussingault, 67000 Strasbourg, FranceAdvanced Simulation and Computing Laboratory (ASCL), Mechanical Engineering Department, Imam Khomeini International University, Qazvin P.O. Box 341489-6818, IranSchool of Mechanical Engineering, College of Engineering, University of Tehran, Tehran P.O. Box 11155-4563, IranDepartment of Ocean Operations and Civil Engineering, Norwegian University of Science and Technology (NTNU), 6009 Alesund, NorwayEffective 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<sub>3</sub>), and ethyl (C<sub>2</sub>H<sub>5</sub>) groups with volume fractions of 5–30%. The interfacial thermal conductance (ITC) between PE and graphene increases significantly with functionalization, reaching 2.50 × 10<sup>8</sup> W/m<sup>2</sup>K with 30% ethyl coverage, a 250% enhancement compared to 8.8 × 10<sup>7</sup> W/m<sup>2</sup>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.https://www.mdpi.com/1996-1073/18/7/1647molecular dynamicsinterfacial thermal conductancenanocompositefunctionalization groupsgraphenepolyethylene |
| spellingShingle | Nava Zarkhah Mostafa Baghani Daniel George Ali Rajabpour Majid Baniassadi Mohammadreza Aghaei Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study Energies molecular dynamics interfacial thermal conductance nanocomposite functionalization groups graphene polyethylene |
| title | Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study |
| title_full | Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study |
| title_fullStr | Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study |
| title_full_unstemmed | Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study |
| title_short | Thermal Transport in Polyethylene Reinforced with H/CH<sub>3</sub>/C<sub>2</sub>H<sub>5</sub> Functionalized Graphene: A Molecular Dynamics Study |
| title_sort | thermal transport in polyethylene reinforced with h ch sub 3 sub c sub 2 sub h sub 5 sub functionalized graphene a molecular dynamics study |
| topic | molecular dynamics interfacial thermal conductance nanocomposite functionalization groups graphene polyethylene |
| url | https://www.mdpi.com/1996-1073/18/7/1647 |
| work_keys_str_mv | AT navazarkhah thermaltransportinpolyethylenereinforcedwithhchsub3subcsub2subhsub5subfunctionalizedgrapheneamoleculardynamicsstudy AT mostafabaghani thermaltransportinpolyethylenereinforcedwithhchsub3subcsub2subhsub5subfunctionalizedgrapheneamoleculardynamicsstudy AT danielgeorge thermaltransportinpolyethylenereinforcedwithhchsub3subcsub2subhsub5subfunctionalizedgrapheneamoleculardynamicsstudy AT alirajabpour thermaltransportinpolyethylenereinforcedwithhchsub3subcsub2subhsub5subfunctionalizedgrapheneamoleculardynamicsstudy AT majidbaniassadi thermaltransportinpolyethylenereinforcedwithhchsub3subcsub2subhsub5subfunctionalizedgrapheneamoleculardynamicsstudy AT mohammadrezaaghaei thermaltransportinpolyethylenereinforcedwithhchsub3subcsub2subhsub5subfunctionalizedgrapheneamoleculardynamicsstudy |