Although nanoporous shape-stabilized composite phase change materials (PCMs) could efficiently address the leakage issue of pure PCMs during the solid-liquid phase transition process, numerous experiments have verified that the thermophysical parameters of the nanoporous shape-stabilized composite PCMs are significantly different from those of macroscopic bulk PCMs due to the nanoconfinement effects. However, macroscopic experimental data cannot directly reflect the microscopic interaction mechanisms in composite PCMs. Herein, to systematically understand the molecular motion mechanisms of PCMs with different functional groups (octadecane, octadecylamine, octadecanol and stearic acid) confined in the mesoporous MCM-41, we utilize molecular dynamics to simulate the spatial distribution and motion states of surface adsorbed PCMs molecules. This study aims to systematically reveal the interaction mechanisms between mesoporous MCM-41 and surface adsorbed PCMs at the molecular and atomic levels, thus providing constructive theoretical guidance and reference data for the targeted design and preparation of high-performance MCM-41-based composite PCMs.

尽管纳米多孔形状稳定的复合相变材料（PCM）可以有效地解决固相转变过程中纯PCM的泄漏问题，但大量实验证明，纳米多孔形状稳定的复合相变材料的热物理参数与由于纳米约束效应，它们具有宏观整体PCM的特性。但是，宏观实验数据不能直接反映复合PCM中的微观相互作用机制。在本文中，为了系统地了解介孔MCM-41内具有不同官能团（十八烷，十八烷胺，十八烷醇和硬脂酸）的PCM的分子运动机理，我们利用分子动力学模拟了表面吸附的PCM分子的空间分布和运动状态。 。