Enhanced Graphene-Water Thermal Transport via Edge Functionalization without Compromising In-Plane Thermal Conductivity
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866908839402536960 |
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| author | Crosby, John Cui, Haoran Lotfpour, Mehrab Wang, Yan Cao, Lei |
| author_facet | Crosby, John Cui, Haoran Lotfpour, Mehrab Wang, Yan Cao, Lei |
| contents | Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance, it often degrades graphene's intrinsic in-plane phonon transport. In this work, we perform a systematic deep neural network molecular dynamics study comparing edge-functionalized graphene nanoribbons with surface-functionalized graphene in aqueous environments. We demonstrate that functionalizing only 10% of the ribbon edges with hydroxyl groups increases the graphene-water interfacial thermal conductance by more than eightfold, primarily due to strengthened interfacial interactions and improved wettability at the edges. In contrast to basal-plane oxidation, edge functionalization largely preserves in-plane thermal conductivity. Importantly, hydroxyl edge groups exert competing effects on phonon transport: they introduce additional boundary scattering that suppresses heat conduction, while simultaneously passivating dangling bonds at bare edges, thereby reducing phonon localization and edge-induced scattering. This competition leads to a non-monotonic dependence of in-plane thermal conductivity on edge functionalization ratio. These results establish edge functionalization as an effective strategy for enhancing graphene-water interfacial thermal transport without sacrificing intrinsic phonon transport properties. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_16121 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Enhanced Graphene-Water Thermal Transport via Edge Functionalization without Compromising In-Plane Thermal Conductivity Crosby, John Cui, Haoran Lotfpour, Mehrab Wang, Yan Cao, Lei Mesoscale and Nanoscale Physics Interfacial thermal transport between graphene and water plays a critical role in a wide range of thermal and energy applications. Although chemical functionalization can significantly enhance graphene-water interfacial thermal conductance, it often degrades graphene's intrinsic in-plane phonon transport. In this work, we perform a systematic deep neural network molecular dynamics study comparing edge-functionalized graphene nanoribbons with surface-functionalized graphene in aqueous environments. We demonstrate that functionalizing only 10% of the ribbon edges with hydroxyl groups increases the graphene-water interfacial thermal conductance by more than eightfold, primarily due to strengthened interfacial interactions and improved wettability at the edges. In contrast to basal-plane oxidation, edge functionalization largely preserves in-plane thermal conductivity. Importantly, hydroxyl edge groups exert competing effects on phonon transport: they introduce additional boundary scattering that suppresses heat conduction, while simultaneously passivating dangling bonds at bare edges, thereby reducing phonon localization and edge-induced scattering. This competition leads to a non-monotonic dependence of in-plane thermal conductivity on edge functionalization ratio. These results establish edge functionalization as an effective strategy for enhancing graphene-water interfacial thermal transport without sacrificing intrinsic phonon transport properties. |
| title | Enhanced Graphene-Water Thermal Transport via Edge Functionalization without Compromising In-Plane Thermal Conductivity |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2602.16121 |