中文摘要：

分子模拟可探究微小时间尺度内体系的动态行为，是研究高分子溶液中扩散现象的有效工具。介绍了用于计算化学和材料科学领域的计算软件，以及可用于高分子体系的分子力场。较为详细地综述了近年来用分子模拟技术研究小分子在聚硅氧烷类、聚酰亚胺类、聚烯烃类等高分子中扩散行为的进展，并指出其发展前景。

英文摘要：

Molecular simulation is a useful tool to study transport phenomena in polymer solutions, since it can investigate the dynamic behaviors in micro time-scale. The computational software in the fields of computational chemistry and materials science, and the molecular force fields which have been employed in polymer systems, were presented. The research progress of molecular simulation in the description of small molecules diffusion behaviors in polymers, such as polysiloxanes, polyimides, and polyalkenes, was reviewed in details. The future development was also pointed out.