Thermal transport across TiO2-H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics.Water dissociation on TiO2 surfaces has been known for decades and holds great potential in various applications, many of which require a proper understanding of thermal transport across the TiO2-H2O interface.  Molecular dynamics (MD) simulations play an important role in characterizing complex systems' interfacial thermal transport properties.  Nevertheless, due to the imprecision of empirical force field potentials, the interfacial thermal transport mechanism involving water dissociation remains to be determined.  This model successfully simulates interfacial thermal transport accompanied by water dissociation on the TiO2 surfaces.  Structural modifications further affect interfacial thermal transport.  The interfacial thermal conductance estimated by DP is ∼8.54 × 109 W/m2 K, smaller than ∼13.17 × 109 W/m2 K by empirical potentials.  This work aims to understand the effect of water dissociation on thermal transport at the TiO2-H2O interface.  The findings will provide valuable guidance for the thermal management of photocatalytic devices.
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