Molecular dynamics (MD) simulation is one of the most common simulation methods which predict the dynamical and thermodynamical properties of atomic structures based on classical Newton's laws. In this study, the effect of copper nanoparticles on the thermal behavior of the fluid in zig-zag nanochannel was investigated using molecular dynamics simulation. In our simulations, water molecules were used to model the base fluid, and platinum atoms were used to model the nanochannel walls. To investigate the effects of copper nanoparticles on the base fluid, physical quantities such as potential energy, density, velocity, temperature profiles, and finally, the thermal conductivity has been reported. The results show that, by adding nanoparticles to the base fluid, the maximum density increases. On the other hand, the maximum velocity decreases from0.22°A/ps to 8°A/ps to. From the velocity behavior of the fluid particles, the temperature decreases from 363 K to 330 K. Furthermore, a study of the thermal conductivity of the simulated system by using the Green-Kubo method showed an increase in the thermal conductivity of water up to 0.679 W m K. The increase of the nanofluid thermal conductivity is consistent with the increase in heat transfer, which can be a promising parameter in industrial applications.

中文翻译：

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使用分子动力学模拟铜纳米粒子对锯齿形纳米通道中水流热行为的影响


分子动力学（MD）模拟是最常见的模拟方法之一，它基于经典牛顿定律预测原子结构的动力学和热力学性质。在本研究中，利用分子动力学模拟研究了铜纳米颗粒对锯齿形纳米通道中流体热行为的影响。在我们的模拟中，水分子用于模拟基础流体，铂原子用于模拟纳米通道壁。为了研究铜纳米颗粒对基液的影响，报告了势能、密度、速度、温度分布等物理量，最后还报告了导热率。结果表明，通过在基液中添加纳米颗粒，最大密度增加。另一方面，最大速度从0.22°A/ps下降到8°A/ps。从流体粒子的速度行为来看，温度从 363 K 降低到 330 K。此外，使用 Green-Kubo 方法对模拟系统的导热系数进行的研究表明，水的导热系数增加了 0.679 W m K。纳米流体热导率的增加与传热的增加一致，这在工业应用中可能是一个有前途的参数。