Significantly Enhanced Interfacial Thermal Transport between Single-layer Graphene and Water Through Basal-plane Oxidation

TL;DR

This study demonstrates that oxidizing single-layer graphene with hydroxyl or epoxide groups significantly enhances interfacial heat transfer to water, with tunable effects based on oxidation level and functional group distribution.

Contribution

It introduces a deep-neural network-based simulation approach to quantify how oxidation modifies heat transfer between graphene and water, revealing substantial improvements.

Findings

Heat transfer increases by an order of magnitude with oxidation.

Dispersed functional groups accelerate heat dissipation.

Oxidation level and group distribution influence heat transfer efficiency.

Abstract

Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a deep-neural network potential derived from ab initio molecular dynamics to conduct extensive simulations of single-layer graphenewater systems with different levels of oxidation (carbon/oxygen ratio) of the graphene layer. Remarkably, our findings reveal a one-order-of-magnitude enhancement in heat transfer upon oxidizing graphene with hydroxyl or epoxide groups at the graphene surface, underscoring the significant tunability of heat transfer within this system. Given the same oxidation ratio, more dispersed locations of functional groups on graphene surface leads to faster heat dissipation to water.