About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Enhanced Graphene-Water Thermal Transport via Edge Functionalization without Compromising In-Plane Thermal Conductivity |
| Author(s) |
John Crosby, Haoran Cui , Mehrab Lotfpour, Lei Cao, Yan Wang |
| On-Site Speaker (Planned) |
John Crosby |
| Abstract Scope |
Interfacial thermal transport between graphene and water is important for many thermal and energy applications. Chemical functionalization can enhance graphene–water interfacial thermal conductance but often degrades graphene’s intrinsic in-plane phonon transport. Here, we use deep neural network molecular dynamics to compare edge-functionalized graphene nanoribbons with surface-functionalized graphene in aqueous environments. A graphene nanoribbon with 10% edge functionalization exhibits more than a ninefold increase in interfacial thermal conductance relative to bulk pristine graphite, primarily because of stronger interfacial interactions and improved edge wettability. Unlike basal-plane oxidation, edge functionalization largely preserves in-plane thermal conductivity. Hydroxyl edge groups have competing effects: they increase boundary scattering, which suppresses heat conduction, but also passivate dangling bonds, reducing phonon localization and edge-induced scattering. This competition produces a non-monotonic dependence of in-plane thermal conductivity on functionalization ratio. Overall, edge functionalization enhances graphene–water heat transfer while preserving intrinsic phonon transport. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Machine Learning, Modeling and Simulation |