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沥青分子聚集状态变化特征研究

, PP. 50-56

Keywords: 道路工程,沥青分子聚集状态,分子动力学,径向分布函数,扭转角

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Abstract:

?为研究沥青的化学结构特征,根据沥青组分溶解度参数和极性的不同,将沥青分为沥青质、胶质、油分3个组分,分别采用一个典型分子模型代表沥青的每一个组分,构建2种沥青分子模型,采用分子动力学模拟方法对沥青分子聚集状态变化特征进行分析。结果表明:由于π-π效应,沥青质分子之间形成层状堆积现象,但较长烷烃链造成芳环间扭转角增大,阻碍层状堆积现象的形成;随着温度升高,芳环间扭转角增大,沥青质分子之间的层状堆积结构被破坏,形成穿插或垂直排列结构;在沥青分子模型中,胶质和油分分子的存在使沥青质分子间的距离大于沥青质分子模型中的距离,也使沥青质分子间形成的聚集结构趋于稳定;沥青质与胶质分子形成聚集结构,分散在油分中,沥青质分子结构对沥青能否形成稳定胶体结构具有重要影响。

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