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含能材料 2008

叠氮纤维素结构和溶度参数的分子模拟

黄锐,姚维尚,谭惠民

Keywords: 高分子化学,叠氮纤维素,分子力学,分子动力学,溶度参数,混溶性

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Abstract:

为了研究叠氮纤维素（AC）的结构及其与增塑剂的混溶性，运用分子力学（MM）和分子动力学（MD）法结合COMPASS力场对其结构和溶度参数进行了模拟。结果表明，模拟得到的红外光谱数据和X射线衍射谱图与实验数据吻合较好；298K时叠氮纤维素的溶度参数模拟值为20.86(J·cm-3)1/2。预测其与常见增塑剂的混溶性优良次序为：硝化三乙二醇(TEGDN)＞硝化二乙二醇(DEGDN)≈丙酮(acetone)＞硝化甘油(NG)＞1，2，4-丁三醇三硝酸酯(BTTN)。

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