金属有机骨架与相变芯材相互作用的分子动力学研究

Molecular Dynamics Study on the Interaction between Metal Organic Framework and Phase Change Core Material

金属有机骨架(MOFs)在孔道结构规整性方面优势显著,并且具有孔隙率较高的特点,在行业内,多将其使用作为相变材料载体,为相变芯材提供封装处理。在本文研究中,经分子动力学方法,具体对不同芯材复合相变材料结构特性进行分析,包括相互作用、扩散以及空间分布特性等。研究结果显示:在不同芯材复合相变材料中,相互作用相变芯材与金属有机骨架>十八醇与十八胺>十八烷。同时,在相互作用处于平衡状态的情况下,在孔道内,可观察到芯材分子呈现自由状态,可进一步促进扩散,优化芯材结晶。

Metal-organic frameworks(MOFs)have significant advantages in pore structure regularity and high porosity.In the industry,they are mostly used as phase change material carriers to provide encapsulation processing for phase change core materials.In this study,molecular dynamics methods were used to analyze the structural characteristics of different core composite phase change materials,including interaction,diffusion,and spatial distribution characteristics.The research results show that in the composite phase change materials with different core materials,the interaction phase change core material and the metal-organic framework>stearyl alcohol and octadecylamine>octadecane.At the same time,when the interaction is in equilibrium,in the pores,it can be observed that the core material molecules are in a free state,which can further promote diffusion and optimize the core material crystallization.