中文摘要：

概述了分子动力学模拟的基本原理及其应用方法，在此基础上，综述了分子动力学模拟在高阻隔包装材料、缓释包装材料、高性能聚合包装材料中化学物质迁移的研究现状，并提出分子动力学技术在包装材料化学物质迁移方面未来的应用方向：深入研究模型处于缺陷状态、复杂环境下的建模方法，不断完善迁移模型库，采用更高性能的计算机来构建更大分子量的模型，以验证和改进模型并提供更多的物性数据，得到一些极限条件或实验无法实现情况下的信息。

英文摘要：

The fundamentals and applications of molecular dynamics(MD)simulation method were summarized.On this basis,the research status of molecular dynamics simulation was reviewed in packaging materials such as high barrier materials,slow release material packaging and high performance polymer materials on the migration of chemical substances.The future application direction of molecular dynamics simulation method in packaging material migration of chemical substances was put forward as:further research of modeling method in the defect state,complex environment,constantly improving the migration model base,using higher performance computer to build larger molecular weight model,verifying and improving models and providing more physical property data in order to get the information which could not be realized under some extreme conditions or experiments.