分子动力学模拟在塑料材料中迁移研究现状

目的概述分子动力学模拟方法应用于小分子物质在食品塑料包装材料中迁移研究的应用进展。方法综合近20年国内外分子动力学模拟方法在小分子扩散行为的研究进展。结果采用分子动力学模拟方法不仅可以定性地描述小分子在食品塑料包装材料中的扩散行为,而且能模拟聚合物材料的一些结构与性能,分析影响小分子迁移行为的因素,确定小分子的扩散系数。结论分子动力学模拟方法在食品塑料包装材料迁移研究应用中仍存在许多尚未完善与尚未研究的部分,包括通过分子动力学模拟计算所得扩散系数与实验值、半经验公式计算值有差异,在复合膜中模拟应用较少等方面。

Research Status of Migration in Plastic Materials by Molecular Dynamics Simulation

This paper summarized the progress of molecular dynamics simulation applied in the study of small molecular diffusion in food plastic packaging materials and discussed the development of molecular dynamics simulation approach at home and abroad in recent 20 years. Molecular dynamics simulation approach can be used to qualitatively analyze the diffusion behavior of small molecules by building polymer patterns and to calculate the diffusion coefficient. There are still many issues to be resolved in the studies of molecular dynamics simulation applied in the field of food packaging, such as the discrepancy between the calculated diffusion coefficient by the simulation and the actual value as well as the value calculated by emiempirical equation and insufficient application of simulation for composite packaging films.