Enhanced thermophysical properties of water-based single and hybrid metallic nanofluids: Insights from Equilibrium Molecular Dynamics

Chemical Thermodynamics and Thermal Analysis Pub Date : 2022-12-01 DOI:10.1016/j.ctta.2022.100096

Sakti Pada Shit , Sudipta Pal , N.K. Ghosh , Kartik Sau

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Abstract

The effect of single (Cu or Ag) and hybrid (Cu+Ag) metallic nanoparticles on the thermophysical properties, namely viscosity and thermal conductivity of water-based nanofluids, has been studied using Equilibrium Molecular dynamics (EMD) simulation. The TIP3P (three-site transferrable intermolecular potential) water model has been chosen. The interaction of water molecules has been modelled by the Lennard-Jones (L J) potential in combination with Coulomb potential. The embedded-atom (EAM) potential method has been used for hybrid (Cu and Ag) atom interaction. Simulation has been performed at 303 K and atmospheric pressure using the Berendsen algorithm under NVT (constant number, constant volume, and constant temperature) ensemble with production steps of 2 ns and integral step of 1fs. Interestingly, nanofluids containing one metallic nanoparticle (Cu or Ag) have lower thermal conductivity and viscosity than nanofluids having hybrid metallic nanoparticles with the same volume fraction.

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水性单一和混合金属纳米流体增强的热物理性质：平衡分子动力学的见解

利用平衡分子动力学（EMD）模拟研究了单一（Cu或Ag）和杂化（Cu+Ag）金属纳米颗粒对水基纳米流体的热物理性质，即粘度和热导率的影响。选择了TIP3P（三位点可转移分子间势）水模型。水分子的相互作用已经通过Lennard-Jones（LJ）势与库仑势相结合来建模。嵌入原子（EAM）势方法已被用于杂化（Cu和Ag）原子的相互作用。在303 K和大气压下，使用Berendsen算法在NVT（恒定数量、恒定体积和恒定温度）系综下进行了模拟，产生步骤为2ns，积分步骤为1fs。有趣的是，与具有相同体积分数的混合金属纳米颗粒的纳米流体相比，含有一种金属纳米颗粒（Cu或Ag）的纳米流体具有更低的热导率和粘度。

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来源期刊

Chemical Thermodynamics and Thermal Analysis

CiteScore

3.10

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