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.
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