In this work, molecular dynamics (MD) simulations are conducted to study the interaction of functionalized carbon nanotubes (FCNT) with an immersed metal surface and the effects of the interaction on the thermal properties of the FCNT nanofluid and the heat transfer during rapid heating. This interaction has not yet been universally recognized in the research of nanofluids, including the physical explanation to the experimentally observed thermal conductivity, viscosity, and heat diffusion coefficient of nanofluids. The MD simulations shed light on the existence of this interaction and its strong influence on the heat transfer at heating surface. The thermal properties of the nanofluid and the heat transfer characteristics are discussed, with the atomistic details of the interactions of the FCNT with the solid surface and the water molecules. The results of the simulation provide a new thermal transport mechanism, which could be able to explain and predict the enhancement of heat transfer of nanofluids more accurately. (C) 2012 Elsevier Ltd. All rights reserved.