Molecular dynamics simulations of the thermal conductivity enhancement of a propylene glycol nanofluid coolant

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-10 DOI:10.1016/j.molliq.2025.127761

Liang Zhang, Taiyan Lu, Hongfa Liu, Hairui Wang, Hedong Xing, Yilin Kong, Yuyan Jing

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Abstract

In this paper, the effects of adding nanoparticles on the heat transfer and microstructure of propylene glycol coolant were simulated by molecular dynamics method. The findings indicate a positive correlation between the water content of the system and the thermal conductivity of the propylene glycol–water coolant. After adding Au nanoparticles, the thermal conductivity of the coolant increased at all concentrations, with the maximum increase of 15.1 %. The adsorption layer on the surface of nanoparticles is the internal factor for improving the heat transfer performance of nanofluids. The adsorption layer on the surface of nanoparticles with different concentrations is layered, with the inner layer consisting of propylene glycol molecules and the outer layer consisting of a mixture of propylene glycol and water molecules. The maximum molecular water density is near r = 1.8 nm. The thermal conductivity of this nanofluid was positively correlated with the thermal conductivity of nanomaterial in the order of Cu > Au > Fe. Nanoparticles mainly affect the molecular number density distribution of the base liquid in the adsorption layer near the surface of particles. The higher the molecular number density of the base liquid in the adsorption layer, the higher the thermal conductivity of the nanofluid.

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丙二醇纳米流体冷却剂增强导热性的分子动力学模拟

本文采用分子动力学方法模拟了纳米颗粒的加入对丙二醇冷却剂的传热和微观结构的影响。研究结果表明，系统的含水量与丙二醇-水冷却剂的导热系数呈正相关。添加金纳米粒子后，冷却剂的导热系数在各浓度下均有所提高，最大增幅为15.1%。纳米颗粒表面的吸附层是提高纳米流体传热性能的内在因素。不同浓度的纳米颗粒表面的吸附层呈层状，内层由丙二醇分子组成，外层由丙二醇和水分子的混合物组成。最大分子水密度在r = 1.8 nm附近。该纳米流体的热导率与纳米材料的热导率呈正相关，顺序为Cu >；非盟的在菲。纳米颗粒主要影响基液在靠近颗粒表面的吸附层中的分子数密度分布。吸附层中基液的分子数密度越高，纳米流体的导热系数越高。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.