In this paper, a metal-organic framework MOF-5 loaded polyethylene glycol (PEG) nanowire was used to form composite phase change material PEG/MOF-5. The molecular dynamics method was used to simulate the thermal conductivity, melting point and latent heat by G-K function and pseudo-supercritical path method, respectively. The results show that the pores of MOF-5 promote the increase of the angle of the PEG main chain and the extension of the helical segment. Therefore, the thermal conductivity of the composite (0.60 W/m·K) is 17.6% and 100% higher than that of the PEG nanowire (0.51 W/m∙K) and the skeleton (about 0.3 W/m∙K), respectively. At the same time, MOF-5 can improve the crystallinity of the PEG to a certain extent. The predicted latent heat of PEG/MOF-5 composite material is as high as 78.4 kJ/kg with a mass filling rate of 50%. This paper explores the mechanism from a microscopic perspective in order to provide models and data for the thermal design of such materials.

在本文中，金属-有机骨架MOF-5负载的聚乙二醇（PEG）纳米线被用来形成复合相变材料PEG / MOF-5。利用分子动力学方法分别通过GK函数和拟超临界路径法模拟了导热系数，熔点和潜热。结果表明，MOF-5的孔促进了PEG主链角度的增加和螺旋链段的延伸。因此，复合材料的热导率（0.60 W / m·K）比PEG纳米线（0.51 W / m·K）和骨架的热导率（约0.3 W / m·K）高17.6％，高出100％，分别。同时，MOF-5可以在一定程度上改善PEG的结晶度。PEG / MOF-5复合材料的预测潜热高达78.4 kJ / kg，质量填充率为50％。