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含能材料  2015 

聚氨酯弹性体中NG和BTTN迁移的介观模拟

DOI: 10.11943/j.issn.1006-9941.2015.09.005

Keywords: 聚氨酯弹性体 硝酸酯 扩散系数 分子动力学模拟 介观模拟

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Abstract:

为在介观尺度下研究聚氨酯弹性体中的硝酸酯增塑剂硝化甘油(NG)和1, 2, 4-丁三醇三硝酸酯(BTTN)的迁移扩散现象, 运用分子模拟软件Materials Studio进行了耗散粒子动力学DPD模拟计算。搭建了粗粒化的介观模型, 用此模型计算了NG和BTTN在聚氨酯弹性体中的扩散系数。计算得到NG的介观扩散系数为1.80×10-12 m2·s-1, BTTN的扩散系数为0.21×10-12 m2·s-1, 与文献报道NG的微观扩散系数0.65×10-12~11.10×10-12 m2·s-1处于同一数量级上。预聚物分子量提高、温度升高后扩散系数增大, 但硝酸酯含量提高后扩散系数降低, 同等条件下NG的扩散系数大于BTTN。介观分子模拟计算结果与文献报道值和理论趋势较为符合, 说明搭建的硝酸酯/聚氨酯粗粒化模型可以用于考察NG和BTTN在聚氨酯中扩散的情况

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