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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Molecular Dynamics Simulation of Heat Transfer from a Gold Nanoparticle to a Water Pool
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Molecular Dynamics Simulation of Heat Transfer from a Gold Nanoparticle to a Water Pool

机译：从金纳米粒子到水池的传热的分子动力学模拟

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摘要

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.
机译：从纳米颗粒到周围液体池的热传递对于许多应用而言是必不可少的过程。这项工作通过基于实际势能的分子动力学（MD）模拟研究了连续波激光加热到水池中金纳米颗粒（GNP）时的传热过程。用嵌入原子法（EAM）势描述了金原子之间的相互作用，研究了刚性和柔性TIP3P水模型，并使用改良的Lennard-Jones势用于GNP与水之间的相互作用。结果表明，界面热导率受不同水模型的选择和界面润湿性的影响。对于柔性水模型，界面导热系数较小，但随着热通量的增加而略有增加，而对于刚性模型，界面导热系数几乎保持恒定。增加颗粒与流体之间的润湿性会降低界面阻力。由于边界条件的限制，界面水温的上升受到限制，并且在当前模拟中未观察到GNP附近的水的相变。

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