Molecular dynamics simulation of heat transfer from a gold nanoparticle to a water pool

Xiaoling Chen, Antonio Munjiza, Kai Zhang, Dongsheng Wen

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65 Scopus citations


Heat transfer from nanoparticles to a surrounding liquid pool is an essential process for many applications. This work investigates the heat transfer process upon a continuous wave laser heating to a gold nanoparticle (GNP) in a water pool through molecular dynamics (MD) simulations based on realistic potentials. The interactions among gold atoms are described by the embedded atom method (EAM) potentials, both the rigid and flexible TIP3P water models are examined, and a modified Lennard-Jones potential is used for the interaction between the GNP and water. The results show that the interfacial thermal conductance is influenced by the selection of different water models and the interfacial wettability. The interfacial thermal conductance is smaller but increases slightly with the increase of heat flux for the flexible water model, while it keeps almost constant for the rigid model. Increasing the wettability between the particle and the fluid reduces the interfacial resistance. The rise of the interfacial water temperature is limited, due to the constraint of the boundary conditions, and no phase change in the water near the GNP is observed in the current simulation.

Original languageEnglish
Pages (from-to)1285-1293
Number of pages9
JournalJournal of Physical Chemistry C
Issue number2
StatePublished - 16 Jan 2014
Externally publishedYes


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