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Molecular Simulation on Structure and Solubility Parameter of Azidodeoxycellulose
Author(s): 
Pages: 446-449
Year: Issue:  4
Journal: CHINESE JOURNAL OF ENERGETIC MATERIALS

Keyword:  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;
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; 298 K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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