用数值模拟方法对气体分子在聚氯代对二甲苯(Parylene C)中的溶解、扩散和渗透行为进行了研究.构建了含300个对二甲苯单元的聚氯代对二甲苯分子链模型,经结构优化处理,获得了具有一定有序性,密度、玻璃化转变温度与实验数据接近的聚合物分子链结构模型.计算了该聚合物中的自由体积,结果表明Parylene C聚合物具有很小的自由体积,不易形成分子渗透的有效通道,这是其具有高气体阻隔性能的重要原因.结合分子动力学(MD)和巨正则蒙特卡洛方法(GCMC),计算获得了几种气体分子在Parylene C中的扩散系数、溶解系数和渗透系数,发现相比H2、He、O2、N2等分子,H2O分子更易被ParyleneC聚合物吸附溶解.分子动力学模型说明在ParyleneC聚合物中,气体扩散和渗透符合跳跃机理.
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