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热力发电  2013 

基于分子动力学模拟的半纤维素热解机理研究

, PP. 25-30

Keywords: 分子动力学,模拟,生物质,木聚糖:半纤维素,热解

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Abstract:

为从微观上了解半纤维素热解过程及其主要产物的形成机理,以包括3个支链、聚合度为10的木聚糖(即聚o?乙酰基?4?o?甲基葡萄糖醛酸基?阿拉伯糖基?β?d?木糖)为半纤维素模型化合物,运用hyperchem软件对其热解过程进行了分子动力学模拟。模拟基于amber力场,采用周期性边界条件,温度范围300~1300k。结果表明,温度上升到450k时,开始有羟基键断裂,随温度继续升高,550k时侧链苷键和主链苷键开始断裂,整个分子发生解聚,形成各种糖类单体,糖苷键断裂的同时发现环状单体内部键断裂形成各种分子碎片。模拟结果与相关文献的试验结果基本一致。此外,对模拟得到的各种分子碎片形成最终产物的可能途径进行了分析。

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